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Compile Data Set for Download or QSAR

Found 66 hits Enz. Inhib. hit(s) with all data for entry = 999   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Plasmepsin I


(Plasmodium falciparum)		BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7974
PNG
((3S,4S)-N-[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C31H44N6O6/c1-18(2)15-24(28(32)40)36-29(41)20(5)34-26(39)17-25(38)23(16-21-11-7-6-8-12-21)35-31(43)27(19(3)4)37-30(42)22-13-9-10-14-33-22/h6-14,18-20,23-25,27,38H,15-17H2,1-5H3,(H2,32,40)(H,34,39)(H,35,43)(H,36,41)(H,37,42)/t20-,23-,24-,25-,27-/m0/s1
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 0.560 -52.3n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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 2.20 -48.9n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Plasmepsin I


(Plasmodium falciparum)		BDBM7988
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
Show InChI InChI=1S/C28H34BrF3N4O6/c1-14(2)8-21(26(33)39)35-27(40)15(3)34-24(38)11-23(37)22(13-42-12-16-4-6-17(29)7-5-16)36-28(41)25-19(31)9-18(30)10-20(25)32/h4-7,9-10,14-15,21-23,37H,8,11-13H2,1-3H3,(H2,33,39)(H,34,38)(H,35,40)(H,36,41)/t15-,21-,22-,23-/m0/s1
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 3.40n/an/an/an/an/an/an/an/a



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7979
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-(cyclohexylme...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCC1CCCCC1
Show InChI InChI=1S/C30H41BrN4O5/c1-20(2)28(35-29(38)24-10-6-7-15-32-24)30(39)34-25(19-40-18-22-11-13-23(31)14-12-22)26(36)16-27(37)33-17-21-8-4-3-5-9-21/h6-7,10-15,20-21,25-26,28,36H,3-5,8-9,16-19H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26-,28-/m0/s1
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 3.90n/an/an/an/an/an/an/an/a



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7983
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-cyclohexyl-3-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NC1CCCCC1
Show InChI InChI=1S/C29H39BrN4O5/c1-19(2)27(34-28(37)23-10-6-7-15-31-23)29(38)33-24(18-39-17-20-11-13-21(30)14-12-20)25(35)16-26(36)32-22-8-4-3-5-9-22/h6-7,10-15,19,22,24-25,27,35H,3-5,8-9,16-18H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,27-/m0/s1
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 4.10n/an/an/an/an/an/an/an/a



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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 4.90n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7976
PNG
((3S,4S)-5-(benzyloxy)-N-[(1S)-1-{[(1S)-1-carbamoyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H46N6O7/c1-19(2)15-24(29(33)41)36-30(42)21(5)35-27(40)16-26(39)25(18-45-17-22-11-7-6-8-12-22)37-32(44)28(20(3)4)38-31(43)23-13-9-10-14-34-23/h6-14,19-21,24-26,28,39H,15-18H2,1-5H3,(H2,33,41)(H,35,40)(H,36,42)(H,37,44)(H,38,43)/t21-,24-,25-,26-,28-/m0/s1
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 5.40n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7978
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C32H39BrN4O5/c1-22(2)30(37-31(40)26-12-6-7-17-34-26)32(41)36-27(21-42-20-24-13-15-25(33)16-14-24)28(38)19-29(39)35-18-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-17,22,27-28,30,38H,8,11,18-21H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7986
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28+/m0/s1
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 6.40n/an/an/an/an/an/an/an/a



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7981
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-N-[2-...)
Show SMILES COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1
Show InChI InChI=1S/C32H39BrN4O6/c1-21(2)30(37-31(40)26-9-4-5-15-34-26)32(41)36-27(20-43-19-23-10-12-24(33)13-11-23)28(38)18-29(39)35-16-14-22-7-6-8-25(17-22)42-3/h4-13,15,17,21,27-28,30,38H,14,16,18-20H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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 6.70n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7985
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-butyl-3-hydro...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7982
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1
Show InChI InChI=1S/C31H38BrN5O5/c1-21(2)29(37-30(40)25-10-6-7-15-34-25)31(41)36-26(20-42-19-22-11-13-23(32)14-12-22)27(38)18-28(39)35-17-16-33-24-8-4-3-5-9-24/h3-15,21,26-27,29,33,38H,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7988
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
Show InChI InChI=1S/C28H34BrF3N4O6/c1-14(2)8-21(26(33)39)35-27(40)15(3)34-24(38)11-23(37)22(13-42-12-16-4-6-17(29)7-5-16)36-28(41)25-19(31)9-18(30)10-20(25)32/h4-7,9-10,14-15,21-23,37H,8,11-13H2,1-3H3,(H2,33,39)(H,34,38)(H,35,40)(H,36,41)/t15-,21-,22-,23-/m0/s1
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 10 -45.2n/an/an/an/an/a4.522



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7976
PNG
((3S,4S)-5-(benzyloxy)-N-[(1S)-1-{[(1S)-1-carbamoyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H46N6O7/c1-19(2)15-24(29(33)41)36-30(42)21(5)35-27(40)16-26(39)25(18-45-17-22-11-7-6-8-12-22)37-32(44)28(20(3)4)38-31(43)23-13-9-10-14-34-23/h6-14,19-21,24-26,28,39H,15-18H2,1-5H3,(H2,33,41)(H,35,40)(H,36,42)(H,37,44)(H,38,43)/t21-,24-,25-,26-,28-/m0/s1
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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Plasmepsin II


(Plasmodium falciparum)		BDBM7986
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28+/m0/s1
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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)		BDBM7974
PNG
((3S,4S)-N-[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C31H44N6O6/c1-18(2)15-24(28(32)40)36-29(41)20(5)34-26(39)17-25(38)23(16-21-11-7-6-8-12-21)35-31(43)27(19(3)4)37-30(42)22-13-9-10-14-33-22/h6-14,18-20,23-25,27,38H,15-17H2,1-5H3,(H2,32,40)(H,34,39)(H,35,43)(H,36,41)(H,37,42)/t20-,23-,24-,25-,27-/m0/s1
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 16n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM7974
PNG
((3S,4S)-N-[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C31H44N6O6/c1-18(2)15-24(28(32)40)36-29(41)20(5)34-26(39)17-25(38)23(16-21-11-7-6-8-12-21)35-31(43)27(19(3)4)37-30(42)22-13-9-10-14-33-22/h6-14,18-20,23-25,27,38H,15-17H2,1-5H3,(H2,32,40)(H,34,39)(H,35,43)(H,36,41)(H,37,42)/t20-,23-,24-,25-,27-/m0/s1
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 21n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7991
PNG
((3S,4S)-5-(4-Bromobenzyloxy)-3-hydroxy-4-(2-thioph...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)Cc1cccs1)C(N)=O
Show InChI InChI=1S/C27H37BrN4O6S/c1-16(2)11-21(26(29)36)32-27(37)17(3)30-25(35)13-23(33)22(31-24(34)12-20-5-4-10-39-20)15-38-14-18-6-8-19(28)9-7-18/h4-10,16-17,21-23,33H,11-15H2,1-3H3,(H2,29,36)(H,30,35)(H,31,34)(H,32,37)/t17-,21-,22-,23-/m0/s1
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 24n/an/an/an/an/an/an/an/a



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7983
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-cyclohexyl-3-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NC1CCCCC1
Show InChI InChI=1S/C29H39BrN4O5/c1-19(2)27(34-28(37)23-10-6-7-15-31-23)29(38)33-24(18-39-17-20-11-13-21(30)14-12-20)25(35)16-26(36)32-22-8-4-3-5-9-22/h6-7,10-15,19,22,24-25,27,35H,3-5,8-9,16-18H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,27-/m0/s1
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 25 -43.0n/an/an/an/an/a4.522



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)		BDBM7975
PNG
((3S,4S)-N-[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H46N6O6/c1-19(2)17-25(29(33)41)37-30(42)21(5)35-27(40)18-26(39)23(15-14-22-11-7-6-8-12-22)36-32(44)28(20(3)4)38-31(43)24-13-9-10-16-34-24/h6-13,16,19-21,23,25-26,28,39H,14-15,17-18H2,1-5H3,(H2,33,41)(H,35,40)(H,36,44)(H,37,42)(H,38,43)/t21-,23-,25-,26-,28-/m0/s1
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 27n/an/an/an/an/an/an/an/a



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7981
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-N-[2-...)
Show SMILES COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1
Show InChI InChI=1S/C32H39BrN4O6/c1-21(2)30(37-31(40)26-9-4-5-15-34-26)32(41)36-27(20-43-19-23-10-12-24(33)13-11-23)28(38)18-29(39)35-16-14-22-7-6-8-25(17-22)42-3/h4-13,15,17,21,27-28,30,38H,14,16,18-20H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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 29 -42.6n/an/an/an/an/a4.522



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7992
PNG
((3S,4S)-4-(2H-1,3-benzodioxol-5-ylformamido)-5-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc2OCOc2c1)C(N)=O
Show InChI InChI=1S/C29H37BrN4O8/c1-16(2)10-21(27(31)37)33-28(38)17(3)32-26(36)12-23(35)22(14-40-13-18-4-7-20(30)8-5-18)34-29(39)19-6-9-24-25(11-19)42-15-41-24/h4-9,11,16-17,21-23,35H,10,12-15H2,1-3H3,(H2,31,37)(H,32,36)(H,33,38)(H,34,39)/t17-,21-,22-,23-/m0/s1
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 29n/an/an/an/an/an/an/an/a



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7978
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C32H39BrN4O5/c1-22(2)30(37-31(40)26-12-6-7-17-34-26)32(41)36-27(21-42-20-24-13-15-25(33)16-14-24)28(38)19-29(39)35-18-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-17,22,27-28,30,38H,8,11,18-21H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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 30 -42.5n/an/an/an/an/a4.522



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)		BDBM7987
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc(Cl)c(Cl)c1)C(N)=O
Show InChI InChI=1S/C28H35BrCl2N4O6/c1-15(2)10-22(26(32)38)34-27(39)16(3)33-25(37)12-24(36)23(14-41-13-17-4-7-19(29)8-5-17)35-28(40)18-6-9-20(30)21(31)11-18/h4-9,11,15-16,22-24,36H,10,12-14H2,1-3H3,(H2,32,38)(H,33,37)(H,34,39)(H,35,40)/t16-,22-,23-,24-/m0/s1
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 32n/an/an/an/an/an/an/an/a



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM7991
PNG
((3S,4S)-5-(4-Bromobenzyloxy)-3-hydroxy-4-(2-thioph...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)Cc1cccs1)C(N)=O
Show InChI InChI=1S/C27H37BrN4O6S/c1-16(2)11-21(26(29)36)32-27(37)17(3)30-25(35)13-23(33)22(31-24(34)12-20-5-4-10-39-20)15-38-14-18-6-8-19(28)9-7-18/h4-10,16-17,21-23,33H,11-15H2,1-3H3,(H2,29,36)(H,30,35)(H,31,34)(H,32,37)/t17-,21-,22-,23-/m0/s1
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 35n/an/an/an/an/an/an/an/a



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7990
PNG
((3S,4S)-5-(4-Bromobenzyloxy)-4-(3,3-diphenylpropio...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)CC(c1ccccc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C36H45BrN4O6/c1-23(2)18-30(35(38)45)41-36(46)24(3)39-34(44)20-32(42)31(22-47-21-25-14-16-28(37)17-15-25)40-33(43)19-29(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-17,23-24,29-32,42H,18-22H2,1-3H3,(H2,38,45)(H,39,44)(H,40,43)(H,41,46)/t24-,30-,31-,32-/m0/s1
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 40n/an/an/an/an/an/an/an/a



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7979
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-(cyclohexylme...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCC1CCCCC1
Show InChI InChI=1S/C30H41BrN4O5/c1-20(2)28(35-29(38)24-10-6-7-15-32-24)30(39)34-25(19-40-18-22-11-13-23(31)14-12-22)26(36)16-27(37)33-17-21-8-4-3-5-9-21/h6-7,10-15,20-21,25-26,28,36H,3-5,8-9,16-19H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26-,28-/m0/s1
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 41 -41.7n/an/an/an/an/a4.522



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (Human))		BDBM7976
PNG
((3S,4S)-5-(benzyloxy)-N-[(1S)-1-{[(1S)-1-carbamoyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H46N6O7/c1-19(2)15-24(29(33)41)36-30(42)21(5)35-27(40)16-26(39)25(18-45-17-22-11-7-6-8-12-22)37-32(44)28(20(3)4)38-31(43)23-13-9-10-14-34-23/h6-14,19-21,24-26,28,39H,15-18H2,1-5H3,(H2,33,41)(H,35,40)(H,36,42)(H,37,44)(H,38,43)/t21-,24-,25-,26-,28-/m0/s1
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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM7986
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28+/m0/s1
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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7975
PNG
((3S,4S)-N-[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H46N6O6/c1-19(2)17-25(29(33)41)37-30(42)21(5)35-27(40)18-26(39)23(15-14-22-11-7-6-8-12-22)36-32(44)28(20(3)4)38-31(43)24-13-9-10-16-34-24/h6-13,16,19-21,23,25-26,28,39H,14-15,17-18H2,1-5H3,(H2,33,41)(H,35,40)(H,36,44)(H,37,42)(H,38,43)/t21-,23-,25-,26-,28-/m0/s1
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 46 -41.5n/an/an/an/an/a4.522



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7980
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-N-(3-...)
Show SMILES COCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O6/c1-18(2)25(32-26(35)21-7-4-5-12-29-21)27(36)31-22(17-38-16-19-8-10-20(28)11-9-19)23(33)15-24(34)30-13-6-14-37-3/h4-5,7-12,18,22-23,25,33H,6,13-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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 49n/an/an/an/an/an/an/an/a



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Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM7989
PNG
((3S,4S)-5-(4-Bromobenzyloxy)-4-diphenylacetylamino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)C(c1ccccc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C35H43BrN4O6/c1-22(2)18-28(33(37)43)39-34(44)23(3)38-31(42)19-30(41)29(21-46-20-24-14-16-27(36)17-15-24)40-35(45)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,28-30,32,41H,18-21H2,1-3H3,(H2,37,43)(H,38,42)(H,39,44)(H,40,45)/t23-,28-,29-,30-/m0/s1
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 52n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7984
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(4-cyanophen...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(cc1)C#N
Show InChI InChI=1S/C31H34BrN5O5/c1-20(2)29(37-30(40)25-5-3-4-14-34-25)31(41)36-26(19-42-18-23-10-12-24(32)13-11-23)27(38)15-28(39)35-17-22-8-6-21(16-33)7-9-22/h3-14,20,26-27,29,38H,15,17-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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 53n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7989
PNG
((3S,4S)-5-(4-Bromobenzyloxy)-4-diphenylacetylamino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)C(c1ccccc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C35H43BrN4O6/c1-22(2)18-28(33(37)43)39-34(44)23(3)38-31(42)19-30(41)29(21-46-20-24-14-16-27(36)17-15-24)40-35(45)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,28-30,32,41H,18-21H2,1-3H3,(H2,37,43)(H,38,42)(H,39,44)(H,40,45)/t23-,28-,29-,30-/m0/s1
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 57n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7993
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H]1Cc2ccccc2N1)C(N)=O
Show InChI InChI=1S/C30H40BrN5O6/c1-17(2)12-23(28(32)39)35-29(40)18(3)33-27(38)14-26(37)25(16-42-15-19-8-10-21(31)11-9-19)36-30(41)24-13-20-6-4-5-7-22(20)34-24/h4-11,17-18,23-26,34,37H,12-16H2,1-3H3,(H2,32,39)(H,33,38)(H,35,40)(H,36,41)/t18-,23-,24-,25-,26-/m0/s1
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 59n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7985
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-butyl-3-hydro...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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 68 -40.5n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Plasmepsin II


(Plasmodium falciparum)		BDBM7982
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1
Show InChI InChI=1S/C31H38BrN5O5/c1-21(2)29(37-30(40)25-10-6-7-15-34-25)31(41)36-26(20-42-19-22-11-13-23(32)14-12-22)27(38)18-28(39)35-17-16-33-24-8-4-3-5-9-24/h3-15,21,26-27,29,33,38H,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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 74 -40.3n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Plasmepsin II


(Plasmodium falciparum)		BDBM7987
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc(Cl)c(Cl)c1)C(N)=O
Show InChI InChI=1S/C28H35BrCl2N4O6/c1-15(2)10-22(26(32)38)34-27(39)16(3)33-25(37)12-24(36)23(14-41-13-17-4-7-19(29)8-5-17)35-28(40)18-6-9-20(30)21(31)11-18/h4-9,11,15-16,22-24,36H,10,12-14H2,1-3H3,(H2,32,38)(H,33,37)(H,34,39)(H,35,40)/t16-,22-,23-,24-/m0/s1
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 91 -39.8n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM7990
PNG
((3S,4S)-5-(4-Bromobenzyloxy)-4-(3,3-diphenylpropio...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)CC(c1ccccc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C36H45BrN4O6/c1-23(2)18-30(35(38)45)41-36(46)24(3)39-34(44)20-32(42)31(22-47-21-25-14-16-28(37)17-15-25)40-33(43)19-29(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-17,23-24,29-32,42H,18-22H2,1-3H3,(H2,38,45)(H,39,44)(H,40,43)(H,41,46)/t24-,30-,31-,32-/m0/s1
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 100n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7992
PNG
((3S,4S)-4-(2H-1,3-benzodioxol-5-ylformamido)-5-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc2OCOc2c1)C(N)=O
Show InChI InChI=1S/C29H37BrN4O8/c1-16(2)10-21(27(31)37)33-28(38)17(3)32-26(36)12-23(35)22(14-40-13-18-4-7-20(30)8-5-18)34-29(39)19-6-9-24-25(11-19)42-15-41-24/h4-9,11,16-17,21-23,35H,10,12-15H2,1-3H3,(H2,31,37)(H,32,36)(H,33,38)(H,34,39)/t17-,21-,22-,23-/m0/s1
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 131n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7989
PNG
((3S,4S)-5-(4-Bromobenzyloxy)-4-diphenylacetylamino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)C(c1ccccc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C35H43BrN4O6/c1-22(2)18-28(33(37)43)39-34(44)23(3)38-31(42)19-30(41)29(21-46-20-24-14-16-27(36)17-15-24)40-35(45)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,28-30,32,41H,18-21H2,1-3H3,(H2,37,43)(H,38,42)(H,39,44)(H,40,45)/t23-,28-,29-,30-/m0/s1
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 139 -38.7n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM7981
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-N-[2-...)
Show SMILES COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1
Show InChI InChI=1S/C32H39BrN4O6/c1-21(2)30(37-31(40)26-9-4-5-15-34-26)32(41)36-27(20-43-19-23-10-12-24(33)13-11-23)28(38)18-29(39)35-16-14-22-7-6-8-25(17-22)42-3/h4-13,15,17,21,27-28,30,38H,14,16,18-20H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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 140n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7993
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H]1Cc2ccccc2N1)C(N)=O
Show InChI InChI=1S/C30H40BrN5O6/c1-17(2)12-23(28(32)39)35-29(40)18(3)33-27(38)14-26(37)25(16-42-15-19-8-10-21(31)11-9-19)36-30(41)24-13-20-6-4-5-7-22(20)34-24/h4-11,17-18,23-26,34,37H,12-16H2,1-3H3,(H2,32,39)(H,33,38)(H,35,40)(H,36,41)/t18-,23-,24-,25-,26-/m0/s1
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 144n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM7983
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-cyclohexyl-3-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NC1CCCCC1
Show InChI InChI=1S/C29H39BrN4O5/c1-19(2)27(34-28(37)23-10-6-7-15-31-23)29(38)33-24(18-39-17-20-11-13-21(30)14-12-20)25(35)16-26(36)32-22-8-4-3-5-9-22/h6-7,10-15,19,22,24-25,27,35H,3-5,8-9,16-18H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,27-/m0/s1
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 217n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7995
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-cyclohexyl-3-...)
Show SMILES O[C@@H](CC(=O)NC1CCCCC1)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F
Show InChI InChI=1S/C25H28BrF3N2O4/c26-16-8-6-15(7-9-16)13-35-14-21(22(32)12-23(33)30-18-4-2-1-3-5-18)31-25(34)24-19(28)10-17(27)11-20(24)29/h6-11,18,21-22,32H,1-5,12-14H2,(H,30,33)(H,31,34)/t21-,22-/m0/s1
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 230n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7980
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-N-(3-...)
Show SMILES COCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O6/c1-18(2)25(32-26(35)21-7-4-5-12-29-21)27(36)31-22(17-38-16-19-8-10-20(28)11-9-19)23(33)15-24(34)30-13-6-14-37-3/h4-5,7-12,18,22-23,25,33H,6,13-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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 248 -37.3n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7984
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(4-cyanophen...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(cc1)C#N
Show InChI InChI=1S/C31H34BrN5O5/c1-20(2)29(37-30(40)25-5-3-4-14-34-25)31(41)36-26(19-42-18-23-10-12-24(32)13-11-23)27(38)15-28(39)35-17-22-8-6-21(16-33)7-9-22/h3-14,20,26-27,29,38H,15,17-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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 256 -37.2n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (Human))		BDBM7982
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1
Show InChI InChI=1S/C31H38BrN5O5/c1-21(2)29(37-30(40)25-10-6-7-15-34-25)31(41)36-26(20-42-19-22-11-13-23(32)14-12-22)27(38)18-28(39)35-17-16-33-24-8-4-3-5-9-24/h3-15,21,26-27,29,33,38H,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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 265n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7990
PNG
((3S,4S)-5-(4-Bromobenzyloxy)-4-(3,3-diphenylpropio...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)CC(c1ccccc1)c1ccccc1)C(N)=O
Show InChI InChI=1S/C36H45BrN4O6/c1-23(2)18-30(35(38)45)41-36(46)24(3)39-34(44)20-32(42)31(22-47-21-25-14-16-28(37)17-15-25)40-33(43)19-29(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-17,23-24,29-32,42H,18-22H2,1-3H3,(H2,38,45)(H,39,44)(H,40,43)(H,41,46)/t24-,30-,31-,32-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars
Article
PubMed
 284 -37.0n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
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