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PubMed code 1635057

Compile data set for download or QSAR
Found 48 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Renin


(Homo sapiens (Human))		BDBM50006848
PNG
(CHEMBL88091 | N-[2-(2-Amino-thiazol-4-yl)-1-(1-cyc...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C33H53N7O6S2/c1-22(2)17-29(41)30(42)26(18-23-9-5-3-6-10-23)37-31(43)27(20-25-21-47-33(34)36-25)38-32(44)28(19-24-11-7-4-8-12-24)39-48(45,46)40-15-13-35-14-16-40/h4,7-8,11-12,21-23,26-30,35,39,41-42H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,36)(H,37,43)(H,38,44)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006850
PNG
(CHEMBL313063 | N-[1-(1-Cyclohexylmethyl-2,3-dihydr...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H51N5O7S2/c1-23(2)17-30(39)31(40)27(18-24-9-5-3-6-10-24)35-32(41)28(20-26-21-46-22-34-26)36-33(42)29(19-25-11-7-4-8-12-25)37-47(43,44)38-13-15-45-16-14-38/h4,7-8,11-12,21-24,27-31,37,39-40H,3,5-6,9-10,13-20H2,1-2H3,(H,35,41)(H,36,42)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006858
PNG
(CHEMBL315380 | N-[1-(1-Cyclohexylmethyl-2,3-dihydr...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S/c1-23(2)17-30(40)31(41)27(18-24-9-5-3-6-10-24)36-32(42)28(20-26-21-34-22-35-26)37-33(43)29(19-25-11-7-4-8-12-25)38-47(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-24,27-31,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H,34,35)(H,36,42)(H,37,43)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 0.230n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006854
PNG
(CHEMBL88069 | N-[2-(2-Amino-thiazol-4-yl)-1-(1-cyc...)
Show SMILES CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C32H50N6O7S2/c1-2-25(39)20-29(40)26(17-22-9-5-3-6-10-22)35-30(41)27(19-24-21-46-32(33)34-24)36-31(42)28(18-23-11-7-4-8-12-23)37-47(43,44)38-13-15-45-16-14-38/h4,7-8,11-12,21-22,25-29,37,39-40H,2-3,5-6,9-10,13-20H2,1H3,(H2,33,34)(H,35,41)(H,36,42)/t25-,26-,27-,28-,29-/m0/s1
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n/an/a 0.270n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006853
PNG
(CHEMBL315211 | N-(1-Cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C31H50N4O9S/c1-21(2)18-26(36)28(37)24(19-22-10-6-4-7-11-22)32-30(39)27(31(40)43-3)33-29(38)25(20-23-12-8-5-9-13-23)34-45(41,42)35-14-16-44-17-15-35/h5,8-9,12-13,21-22,24-28,34,36-37H,4,6-7,10-11,14-20H2,1-3H3,(H,32,39)(H,33,38)/t24-,25-,26-,27+,28+/m0/s1
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n/an/a 0.280n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006845
PNG
(CHEMBL316208 | N-[2-(2-Amino-thiazol-4-yl)-1-(1-cy...)
Show SMILES COc1ccc(C[C@H](NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](Cc2csc(N)n2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C34H54N6O8S2/c1-22(2)17-30(41)31(42)27(18-23-7-5-4-6-8-23)37-32(43)28(20-25-21-49-34(35)36-25)38-33(44)29(19-24-9-11-26(47-3)12-10-24)39-50(45,46)40-13-15-48-16-14-40/h9-12,21-23,27-31,39,41-42H,4-8,13-20H2,1-3H3,(H2,35,36)(H,37,43)(H,38,44)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 0.360n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of plasma renin activity in monkey

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006851
PNG
(CHEMBL263531 | N-[1-(1-Cyclohexylmethyl-2,3-dihydr...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C36H54N4O7S/c1-26(2)22-33(41)34(42)30(23-27-12-6-3-7-13-27)37-35(43)31(24-28-14-8-4-9-15-28)38-36(44)32(25-29-16-10-5-11-17-29)39-48(45,46)40-18-20-47-21-19-40/h4-5,8-11,14-17,26-27,30-34,39,41-42H,3,6-7,12-13,18-25H2,1-2H3,(H,37,43)(H,38,44)/t30-,31-,32-,33-,34+/m0/s1
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n/an/a 0.480n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006856
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
Show InChI InChI=1S/C36H52F2N8O8S2/c37-36(38,34(50)40-11-12-45-13-17-53-18-14-45)31(47)28(21-25-7-3-1-4-8-25)42-32(48)29(23-27-24-55-35(39)41-27)43-33(49)30(22-26-9-5-2-6-10-26)44-56(51,52)46-15-19-54-20-16-46/h2,5-6,9-10,24-25,28-30,44H,1,3-4,7-8,11-23H2,(H2,39,41)(H,40,50)(H,42,48)(H,43,49)/t28-,29-,30-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006846
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES CCOC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C32H44F2N6O8S2/c1-2-48-30(44)32(33,34)27(41)24(17-21-9-5-3-6-10-21)37-28(42)25(19-23-20-49-31(35)36-23)38-29(43)26(18-22-11-7-4-8-12-22)39-50(45,46)40-13-15-47-16-14-40/h4,7-8,11-12,20-21,24-26,39H,2-3,5-6,9-10,13-19H2,1H3,(H2,35,36)(H,37,42)(H,38,43)/t24-,25-,26-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 0.570n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of plasma renin activity in human

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006843
PNG
(CHEMBL314066 | N-[(2-Amino-thiazol-4-yl)-(1-cycloh...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)c1csc(N)n1
Show InChI InChI=1S/C32H50N6O7S2/c1-21(2)17-27(39)29(40)24(18-22-9-5-3-6-10-22)34-31(42)28(26-20-46-32(33)35-26)36-30(41)25(19-23-11-7-4-8-12-23)37-47(43,44)38-13-15-45-16-14-38/h4,7-8,11-12,20-22,24-25,27-29,37,39-40H,3,5-6,9-10,13-19H2,1-2H3,(H2,33,35)(H,34,42)(H,36,41)/t24-,25-,27-,28?,29+/m0/s1
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n/an/a 0.581n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006849
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
Show InChI InChI=1S/C36H54F2N8O8S2/c37-36(38,34(50)40-11-12-45-13-17-53-18-14-45)31(47)28(21-25-7-3-1-4-8-25)42-32(48)29(23-27-24-55-35(39)41-27)43-33(49)30(22-26-9-5-2-6-10-26)44-56(51,52)46-15-19-54-20-16-46/h2,5-6,9-10,24-25,28-31,44,47H,1,3-4,7-8,11-23H2,(H2,39,41)(H,40,50)(H,42,48)(H,43,49)/t28-,29-,30-,31+/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006202
PNG
(3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM17941
PNG
((2S,4S,5S)-5-[(2S)-2-[(2S)-2-benzyl-3-[(2-methylpr...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35+/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50006860
PNG
(CHEMBL85672 | {1-[2-(2-Amino-thiazol-4-yl)-1-(1-cy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NP(=O)(OC(C)C)OC(C)C
Show InChI InChI=1S/C35H58N5O7PS/c1-22(2)17-31(41)32(42)28(18-25-13-9-7-10-14-25)38-33(43)29(20-27-21-49-35(36)37-27)39-34(44)30(19-26-15-11-8-12-16-26)40-48(45,46-23(3)4)47-24(5)6/h8,11-12,15-16,21-25,28-32,41-42H,7,9-10,13-14,17-20H2,1-6H3,(H2,36,37)(H,38,43)(H,39,44)(H,40,45)/t28-,29-,30-,31-,32+/m0/s1
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n/an/a 0.910n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of plasma renin activity in monkey

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006864
PNG
(CHEMBL420417 | {1-[2-(2-Amino-thiazol-4-yl)-1-(1-c...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H53N5O6S/c1-21(2)16-28(40)29(41)25(17-22-12-8-6-9-13-22)37-31(43)27(19-24-20-46-32(35)36-24)38-30(42)26(18-23-14-10-7-11-15-23)39-33(44)45-34(3,4)5/h7,10-11,14-15,20-22,25-29,40-41H,6,8-9,12-13,16-19H2,1-5H3,(H2,35,36)(H,37,43)(H,38,42)(H,39,44)/t25-,26-,27-,28-,29+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006859
PNG
(2-((R)-(S)-Morpholine-4-sulfonyl)-1,2,3,4-tetrahyd...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C34H52N6O7S2/c1-22(2)16-30(41)31(42)27(17-23-8-4-3-5-9-23)37-32(43)28(19-26-21-48-34(35)36-26)38-33(44)29-18-24-10-6-7-11-25(24)20-40(29)49(45,46)39-12-14-47-15-13-39/h6-7,10-11,21-23,27-31,41-42H,3-5,8-9,12-20H2,1-2H3,(H2,35,36)(H,37,43)(H,38,44)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006861
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCCN2CCOCC2)cs1
Show InChI InChI=1S/C36H56N8O8S2/c37-36-39-28(25-53-36)23-30(41-35(48)31(22-27-9-5-2-6-10-27)42-54(49,50)44-15-19-52-20-16-44)34(47)40-29(21-26-7-3-1-4-8-26)32(45)24-33(46)38-11-12-43-13-17-51-18-14-43/h2,5-6,9-10,25-26,29-32,42,45H,1,3-4,7-8,11-24H2,(H2,37,39)(H,38,46)(H,40,47)(H,41,48)/t29-,30-,31-,32-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006857
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCCN(CCO)CCO)cs1
Show InChI InChI=1S/C36H58N8O9S2/c37-36-39-28(25-54-36)23-30(41-35(50)31(22-27-9-5-2-6-10-27)42-55(51,52)44-15-19-53-20-16-44)34(49)40-29(21-26-7-3-1-4-8-26)32(47)24-33(48)38-11-12-43(13-17-45)14-18-46/h2,5-6,9-10,25-26,29-32,42,45-47H,1,3-4,7-8,11-24H2,(H2,37,39)(H,38,48)(H,40,49)(H,41,50)/t29-,30-,31-,32-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006852
PNG
(4-(2-Amino-thiazol-4-yl)-N-(1-cyclohexylmethyl-2,3...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C34H54N6O7S2/c1-23(2)19-30(41)31(42)28(20-24-9-5-3-6-10-24)38-32(43)27(14-13-26-22-48-34(35)36-26)37-33(44)29(21-25-11-7-4-8-12-25)39-49(45,46)40-15-17-47-18-16-40/h4,7-8,11-12,22-24,27-31,39,41-42H,3,5-6,9-10,13-21H2,1-2H3,(H2,35,36)(H,37,44)(H,38,43)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006862
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES CC[C@@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C32H51N7O7S2/c1-5-22(4)19-34-29(41)18-28(40)25(15-21(2)3)36-30(42)26(17-24-20-47-32(33)35-24)37-31(43)27(16-23-9-7-6-8-10-23)38-48(44,45)39-11-13-46-14-12-39/h6-10,20-22,25-28,38,40H,5,11-19H2,1-4H3,(H2,33,35)(H,34,41)(H,36,42)(H,37,43)/t22-,25+,26+,27+,28+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006860
PNG
(CHEMBL85672 | {1-[2-(2-Amino-thiazol-4-yl)-1-(1-cy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NP(=O)(OC(C)C)OC(C)C
Show InChI InChI=1S/C35H58N5O7PS/c1-22(2)17-31(41)32(42)28(18-25-13-9-7-10-14-25)38-33(43)29(20-27-21-49-35(36)37-27)39-34(44)30(19-26-15-11-8-12-16-26)40-48(45,46-23(3)4)47-24(5)6/h8,11-12,15-16,21-25,28-32,41-42H,7,9-10,13-14,17-20H2,1-6H3,(H2,36,37)(H,38,43)(H,39,44)(H,40,45)/t28-,29-,30-,31-,32+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for the percent inhibition of Cathepsin D in Bovine

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50006847
PNG
(CHEMBL86374 | N-[2-(2-Amino-thiazol-4-yl)-1-(1-cyc...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27+,28-,29-,30+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006853
PNG
(CHEMBL315211 | N-(1-Cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C31H50N4O9S/c1-21(2)18-26(36)28(37)24(19-22-10-6-4-7-11-22)32-30(39)27(31(40)43-3)33-29(38)25(20-23-12-8-5-9-13-23)34-45(41,42)35-14-16-44-17-15-35/h5,8-9,12-13,21-22,24-28,34,36-37H,4,6-7,10-11,14-20H2,1-3H3,(H,32,39)(H,33,38)/t24-,25-,26-,27+,28+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for the percent inhibition of Cathepsin D in Bovine

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006843
PNG
(CHEMBL314066 | N-[(2-Amino-thiazol-4-yl)-(1-cycloh...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)c1csc(N)n1
Show InChI InChI=1S/C32H50N6O7S2/c1-21(2)17-27(39)29(40)24(18-22-9-5-3-6-10-22)34-31(42)28(26-20-46-32(33)35-26)36-30(41)25(19-23-11-7-4-8-12-23)37-47(43,44)38-13-15-45-16-14-38/h4,7-8,11-12,20-22,24-25,27-29,37,39-40H,3,5-6,9-10,13-19H2,1-2H3,(H2,33,35)(H,34,42)(H,36,41)/t24-,25-,27-,28?,29+/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006850
PNG
(CHEMBL313063 | N-[1-(1-Cyclohexylmethyl-2,3-dihydr...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H51N5O7S2/c1-23(2)17-30(39)31(40)27(18-24-9-5-3-6-10-24)35-32(41)28(20-26-21-46-22-34-26)36-33(42)29(19-25-11-7-4-8-12-25)37-47(43,44)38-13-15-45-16-14-38/h4,7-8,11-12,21-24,27-31,37,39-40H,3,5-6,9-10,13-20H2,1-2H3,(H,35,41)(H,36,42)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 199n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of plasma renin activity in rat

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006851
PNG
(CHEMBL263531 | N-[1-(1-Cyclohexylmethyl-2,3-dihydr...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C36H54N4O7S/c1-26(2)22-33(41)34(42)30(23-27-12-6-3-7-13-27)37-35(43)31(24-28-14-8-4-9-15-28)38-36(44)32(25-29-16-10-5-11-17-29)39-48(45,46)40-18-20-47-21-19-40/h4-5,8-11,14-17,26-27,30-34,39,41-42H,3,6-7,12-13,18-25H2,1-2H3,(H,37,43)(H,38,44)/t30-,31-,32-,33-,34+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for the percent inhibition of Cathepsin D in Bovine

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006864
PNG
(CHEMBL420417 | {1-[2-(2-Amino-thiazol-4-yl)-1-(1-c...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H53N5O6S/c1-21(2)16-28(40)29(41)25(17-22-12-8-6-9-13-22)37-31(43)27(19-24-20-46-32(35)36-24)38-30(42)26(18-23-14-10-7-11-15-23)39-33(44)45-34(3,4)5/h7,10-11,14-15,20-22,25-29,40-41H,6,8-9,12-13,16-19H2,1-5H3,(H2,35,36)(H,37,43)(H,38,42)(H,39,44)/t25-,26-,27-,28-,29+/m0/s1
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n/an/a 763n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006852
PNG
(4-(2-Amino-thiazol-4-yl)-N-(1-cyclohexylmethyl-2,3...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C34H54N6O7S2/c1-23(2)19-30(41)31(42)28(20-24-9-5-3-6-10-24)38-32(43)27(14-13-26-22-48-34(35)36-26)37-33(44)29(21-25-11-7-4-8-12-25)39-49(45,46)40-15-17-47-18-16-40/h4,7-8,11-12,22-24,27-31,39,41-42H,3,5-6,9-10,13-21H2,1-2H3,(H2,35,36)(H,37,44)(H,38,43)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 834n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 1.25E+3n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM17941
PNG
((2S,4S,5S)-5-[(2S)-2-[(2S)-2-benzyl-3-[(2-methylpr...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35+/m1/s1
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n/an/a 1.38E+3n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for the percent inhibition of Cathepsin D in Bovine

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006845
PNG
(CHEMBL316208 | N-[2-(2-Amino-thiazol-4-yl)-1-(1-cy...)
Show SMILES COc1ccc(C[C@H](NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](Cc2csc(N)n2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C34H54N6O8S2/c1-22(2)17-30(41)31(42)27(18-23-7-5-4-6-8-23)37-32(43)28(20-25-21-49-34(35)36-25)38-33(44)29(19-24-9-11-26(47-3)12-10-24)39-50(45,46)40-13-15-48-16-14-40/h9-12,21-23,27-31,39,41-42H,4-8,13-20H2,1-3H3,(H2,35,36)(H,37,43)(H,38,44)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 2.17E+3n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006856
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
Show InChI InChI=1S/C36H52F2N8O8S2/c37-36(38,34(50)40-11-12-45-13-17-53-18-14-45)31(47)28(21-25-7-3-1-4-8-25)42-32(48)29(23-27-24-55-35(39)41-27)43-33(49)30(22-26-9-5-2-6-10-26)44-56(51,52)46-15-19-54-20-16-46/h2,5-6,9-10,24-25,28-30,44H,1,3-4,7-8,11-23H2,(H2,39,41)(H,40,50)(H,42,48)(H,43,49)/t28-,29-,30-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006846
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES CCOC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C32H44F2N6O8S2/c1-2-48-30(44)32(33,34)27(41)24(17-21-9-5-3-6-10-21)37-28(42)25(19-23-20-49-31(35)36-23)38-29(43)26(18-22-11-7-4-8-12-22)39-50(45,46)40-13-15-47-16-14-40/h4,7-8,11-12,20-21,24-26,39H,2-3,5-6,9-10,13-19H2,1H3,(H2,35,36)(H,37,42)(H,38,43)/t24-,25-,26-/m0/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006848
PNG
(CHEMBL88091 | N-[2-(2-Amino-thiazol-4-yl)-1-(1-cyc...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C33H53N7O6S2/c1-22(2)17-29(41)30(42)26(18-23-9-5-3-6-10-23)37-31(43)27(20-25-21-47-33(34)36-25)38-32(44)28(19-24-11-7-4-8-12-24)39-48(45,46)40-15-13-35-14-16-40/h4,7-8,11-12,21-23,26-30,35,39,41-42H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,36)(H,37,43)(H,38,44)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 8.90E+3n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006847
PNG
(CHEMBL86374 | N-[2-(2-Amino-thiazol-4-yl)-1-(1-cyc...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27+,28-,29-,30+/m0/s1
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n/an/a 1.45E+4n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006857
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCCN(CCO)CCO)cs1
Show InChI InChI=1S/C36H58N8O9S2/c37-36-39-28(25-54-36)23-30(41-35(50)31(22-27-9-5-2-6-10-27)42-55(51,52)44-15-19-53-20-16-44)34(49)40-29(21-26-7-3-1-4-8-26)32(47)24-33(48)38-11-12-43(13-17-45)14-18-46/h2,5-6,9-10,25-26,29-32,42,45-47H,1,3-4,7-8,11-24H2,(H2,37,39)(H,38,48)(H,40,49)(H,41,50)/t29-,30-,31-,32-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006859
PNG
(2-((R)-(S)-Morpholine-4-sulfonyl)-1,2,3,4-tetrahyd...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C34H52N6O7S2/c1-22(2)16-30(41)31(42)27(17-23-8-4-3-5-9-23)37-32(43)28(19-26-21-48-34(35)36-26)38-33(44)29-18-24-10-6-7-11-25(24)20-40(29)49(45,46)39-12-14-47-15-13-39/h6-7,10-11,21-23,27-31,41-42H,3-5,8-9,12-20H2,1-2H3,(H2,35,36)(H,37,43)(H,38,44)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM17941
PNG
((2S,4S,5S)-5-[(2S)-2-[(2S)-2-benzyl-3-[(2-methylpr...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C |r|
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35+/m1/s1
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n/an/a 3.27E+4n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for the percent inhibition of pepsin

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006858
PNG
(CHEMBL315380 | N-[1-(1-Cyclohexylmethyl-2,3-dihydr...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S/c1-23(2)17-30(40)31(41)27(18-24-9-5-3-6-10-24)36-32(42)28(20-26-21-34-22-35-26)37-33(43)29(19-25-11-7-4-8-12-25)38-47(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-24,27-31,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H,34,35)(H,36,42)(H,37,43)/t27-,28-,29-,30-,31+/m0/s1
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n/an/a 5.18E+4n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006849
PNG
(4-{3-(2-Amino-thiazol-4-yl)-2-[2-(morpholine-4-sul...)
Show SMILES Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
Show InChI InChI=1S/C36H54F2N8O8S2/c37-36(38,34(50)40-11-12-45-13-17-53-18-14-45)31(47)28(21-25-7-3-1-4-8-25)42-32(48)29(23-27-24-55-35(39)41-27)43-33(49)30(22-26-9-5-2-6-10-26)44-56(51,52)46-15-19-54-20-16-46/h2,5-6,9-10,24-25,28-31,44,47H,1,3-4,7-8,11-23H2,(H2,39,41)(H,40,50)(H,42,48)(H,43,49)/t28-,29-,30-,31+/m0/s1
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n/an/a 9.50E+4n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibition of Bovine Cathepsin D

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)		BDBM50006202
PNG
(3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for the percent inhibition of Cathepsin D in Bovine

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50006202
PNG
(3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for the percent inhibition of pepsin

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Pepsin A-5


(Homo sapiens (Human))		BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 2.02E+5n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin.

J Med Chem 35: 2562-72 (1992)


BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%