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Compile Data Set for Download or QSAR

Found 40 hits with Last Name = 'free' and Initial = 'ca'   
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))		BDBM50281226
PNG
(CHEMBL328736 | N-[(S)-1-[(2R,3S)-4-((R)-Butylsulfa...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[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
Show InChI InChI=1S/C35H57N5O8S2/c1-5-6-17-38-50(47,48)23-31(41)32(42)29(19-26-15-11-8-12-16-26)39-34(44)30(20-28-21-36-24-37-28)40-33(43)27(18-25-13-9-7-10-14-25)22-49(45,46)35(2,3)4/h7,9-10,13-14,21,24,26-27,29-32,38,41-42H,5-6,8,11-12,15-20,22-23H2,1-4H3,(H,36,37)(H,39,44)(H,40,43)/t27-,29+,30+,31+,32-/m1/s1
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n/an/a 0.350n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281231
PNG
((S)-4-Methyl-2-[(S)-2-(2-methyl-propane-2-sulfonyl...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C35H61N3O8S2/c1-7-8-19-36-48(45,46)24-31(39)32(40)29(22-27-17-13-10-14-18-27)37-34(42)30(20-25(2)3)38-33(41)28(21-26-15-11-9-12-16-26)23-47(43,44)35(4,5)6/h9,11-12,15-16,25,27-32,36,39-40H,7-8,10,13-14,17-24H2,1-6H3,(H,37,42)(H,38,41)/t28-,29+,30+,31+,32-/m1/s1
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n/an/a 1.70n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029588
PNG
((2R,3S)-3-[(S)-2-((S)-2-tert-Butoxycarbonylamino-3...)
Show SMILES CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C32H51N3O7/c1-7-41-30(39)27(36)24(19-22-14-10-8-11-15-22)33-28(37)25(18-21(2)3)34-29(38)26(20-23-16-12-9-13-17-23)35-31(40)42-32(4,5)6/h9,12-13,16-17,21-22,24-27,36H,7-8,10-11,14-15,18-20H2,1-6H3,(H,33,37)(H,34,38)(H,35,40)/t24-,25-,26-,27+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029584
PNG
(CHEMBL334907 | [(1S,2S)-3-Cyclohexyl-1-hydroxy-2-(...)
Show SMILES COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C31H51N4O8P/c1-22(2)19-25(28(36)33-27(21-24-13-9-6-10-14-24)30(38)44(40,41-3)42-4)32-29(37)26(20-23-11-7-5-8-12-23)34-31(39)35-15-17-43-18-16-35/h5,7-8,11-12,22,24-27,30,38H,6,9-10,13-21H2,1-4H3,(H,32,37)(H,33,36)(H,34,39)/t25-,26-,27-,30-/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029580
PNG
(CHEMBL344155 | {(1S,2S)-2-[(S)-2-((S)-2-tert-Butox...)
Show SMILES COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H52N3O8P/c1-21(2)18-24(27(35)33-26(20-23-16-12-9-13-17-23)29(37)43(39,40-6)41-7)32-28(36)25(19-22-14-10-8-11-15-22)34-30(38)42-31(3,4)5/h8,10-11,14-15,21,23-26,29,37H,9,12-13,16-20H2,1-7H3,(H,32,36)(H,33,35)(H,34,38)/t24-,25-,26-,29-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin.

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281229
PNG
(1H-Indole-2-carboxylic acid [(S)-1-[4-((S,S,R)-but...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C30H44N6O6S/c1-2-3-13-33-43(41,42)18-27(37)28(38)24(14-20-9-5-4-6-10-20)35-30(40)26(16-22-17-31-19-32-22)36-29(39)25-15-21-11-7-8-12-23(21)34-25/h7-8,11-12,15,17,19-20,24,26-28,33-34,37-38H,2-6,9-10,13-14,16,18H2,1H3,(H,31,32)(H,35,40)(H,36,39)/t24-,26-,27+,28+/m0/s1
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n/an/a 11n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029589
PNG
(3-[(S)-2-((S)-2-tert-Butoxycarbonylamino-3-phenyl-...)
Show SMILES CCOC(=O)C(=O)C(CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C32H49N3O7/c1-7-41-30(39)27(36)24(19-22-14-10-8-11-15-22)33-28(37)25(18-21(2)3)34-29(38)26(20-23-16-12-9-13-17-23)35-31(40)42-32(4,5)6/h9,12-13,16-17,21-22,24-26H,7-8,10-11,14-15,18-20H2,1-6H3,(H,33,37)(H,34,38)(H,35,40)/t24?,25-,26-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029591
PNG
(((1S,2S)-3-Cyclohexyl-2-{(S)-2-[(S)-2-(cyclopentan...)
Show SMILES COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Show InChI InChI=1S/C32H52N3O7P/c1-22(2)19-26(30(37)35-28(21-24-15-9-6-10-16-24)32(39)43(40,41-3)42-4)34-31(38)27(20-23-13-7-5-8-14-23)33-29(36)25-17-11-12-18-25/h5,7-8,13-14,22,24-28,32,39H,6,9-12,15-21H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t26-,27-,28-,32-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029586
PNG
(CHEMBL407513 | {(1S,2S)-2-[(S)-2-((S)-2-tert-Butox...)
Show SMILES CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C33H56N3O8P/c1-8-42-45(41,43-9-2)31(39)28(22-25-18-14-11-15-19-25)35-29(37)26(20-23(3)4)34-30(38)27(21-24-16-12-10-13-17-24)36-32(40)44-33(5,6)7/h10,12-13,16-17,23,25-28,31,39H,8-9,11,14-15,18-22H2,1-7H3,(H,34,38)(H,35,37)(H,36,40)/t26-,27-,28-,31-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin.

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029592
PNG
(((1S,2S)-2-{(S)-2-[(S)-2-(6-Amino-hexanoylamino)-3...)
Show SMILES COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN
Show InChI InChI=1S/C32H55N4O7P/c1-23(2)20-26(30(38)36-28(22-25-16-10-6-11-17-25)32(40)44(41,42-3)43-4)35-31(39)27(21-24-14-8-5-9-15-24)34-29(37)18-12-7-13-19-33/h5,8-9,14-15,23,25-28,32,40H,6-7,10-13,16-22,33H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/t26-,27-,28-,32-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029578
PNG
(((1S,2S)-3-Cyclohexyl-2-{(S)-2-[(S)-2-(cyclopentan...)
Show SMILES CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Show InChI InChI=1S/C34H56N3O7P/c1-5-43-45(42,44-6-2)34(41)30(23-26-17-11-8-12-18-26)37-32(39)28(21-24(3)4)36-33(40)29(22-25-15-9-7-10-16-25)35-31(38)27-19-13-14-20-27/h7,9-10,15-16,24,26-30,34,41H,5-6,8,11-14,17-23H2,1-4H3,(H,35,38)(H,36,40)(H,37,39)/t28-,29-,30-,34-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin.

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029582
PNG
(CHEMBL336245 | [(1S,2S)-3-Cyclohexyl-1-hydroxy-2-(...)
Show SMILES COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C31H47N6O8P/c1-43-46(42,44-2)30(40)27(18-23-11-7-4-8-12-23)35-29(39)26(19-24-20-32-21-33-24)34-28(38)25(17-22-9-5-3-6-10-22)36-31(41)37-13-15-45-16-14-37/h3,5-6,9-10,20-21,23,25-27,30,40H,4,7-8,11-19H2,1-2H3,(H,32,33)(H,34,38)(H,35,39)(H,36,41)/t25-,26-,27-,30-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029581
PNG
(((S)-3-Cyclohexyl-2-{(S)-2-[(S)-2-(cyclopentanecar...)
Show SMILES CCP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Show InChI InChI=1S/C33H54N3O6P/c1-5-43(41,42-4)33(40)29(22-25-16-10-7-11-17-25)36-31(38)27(20-23(2)3)35-32(39)28(21-24-14-8-6-9-15-24)34-30(37)26-18-12-13-19-26/h6,8-9,14-15,23,25-29,33,40H,5,7,10-13,16-22H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/t27-,28-,29-,33?,43?/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin. value in parentheses indicate no. of determinations

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029581
PNG
(((S)-3-Cyclohexyl-2-{(S)-2-[(S)-2-(cyclopentanecar...)
Show SMILES CCP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Show InChI InChI=1S/C33H54N3O6P/c1-5-43(41,42-4)33(40)29(22-25-16-10-7-11-17-25)36-31(38)27(20-23(2)3)35-32(39)28(21-24-14-8-6-9-15-24)34-30(37)26-18-12-13-19-26/h6,8-9,14-15,23,25-29,33,40H,5,7,10-13,16-22H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/t27-,28-,29-,33?,43?/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin. value in parentheses indicate no. of determinations

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281234
PNG
((S)-N-[(S)-4-((R,R)-Butylsulfamoyl)-1-cyclohexylme...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1
Show InChI InChI=1S/C30H47N5O6S/c1-2-3-16-33-42(40,41)20-27(36)29(38)25(17-23-12-8-5-9-13-23)35-30(39)26(18-24-19-31-21-32-24)34-28(37)15-14-22-10-6-4-7-11-22/h4,6-7,10-11,19,21,23,25-27,29,33,36,38H,2-3,5,8-9,12-18,20H2,1H3,(H,31,32)(H,34,37)(H,35,39)/t25-,26-,27-,29+/m0/s1
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n/an/a 64n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029579
PNG
(CHEMBL436018 | {(1S,2S)-3-Cyclohexyl-2-[(S)-2-[(S)...)
Show SMILES COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Show InChI InChI=1S/C32H48N5O7P/c1-43-45(42,44-2)32(41)28(18-23-13-7-4-8-14-23)37-31(40)27(19-25-20-33-21-34-25)36-30(39)26(17-22-11-5-3-6-12-22)35-29(38)24-15-9-10-16-24/h3,5-6,11-12,20-21,23-24,26-28,32,41H,4,7-10,13-19H2,1-2H3,(H,33,34)(H,35,38)(H,36,39)(H,37,40)/t26-,27-,28-,32-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281242
PNG
((S)-N-[(S)-4-((R,R)-Butylsulfamoyl)-1-cyclohexylme...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)CCc1ccccc1
Show InChI InChI=1S/C29H47N5O7S2/c1-2-3-15-32-43(40,41)20-27(35)28(36)25(17-23-12-8-5-9-13-23)33-29(37)26(18-24-19-30-21-31-24)34-42(38,39)16-14-22-10-6-4-7-11-22/h4,6-7,10-11,19,21,23,25-28,32,34-36H,2-3,5,8-9,12-18,20H2,1H3,(H,30,31)(H,33,37)/t25-,26-,27-,28+/m0/s1
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n/an/a 240n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029590
PNG
(CHEMBL140422 | Cyclopentanecarboxylic acid ((S)-1-...)
Show SMILES CCP(=O)(CC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Show InChI InChI=1S/C34H56N3O5P/c1-5-43(42,6-2)34(41)30(23-26-17-11-8-12-18-26)37-32(39)28(21-24(3)4)36-33(40)29(22-25-15-9-7-10-16-25)35-31(38)27-19-13-14-20-27/h7,9-10,15-16,24,26-30,34,41H,5-6,8,11-14,17-23H2,1-4H3,(H,35,38)(H,36,40)(H,37,39)/t28-,29-,30-,34-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin. value in parentheses indicate no. of determinations

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281233
PNG
((S)-4-Methyl-2-(3-phenyl-propionylamino)-pentanoic...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCc1ccccc1
Show InChI InChI=1S/C30H51N3O6S/c1-4-5-18-31-40(38,39)21-27(34)29(36)25(20-24-14-10-7-11-15-24)33-30(37)26(19-22(2)3)32-28(35)17-16-23-12-8-6-9-13-23/h6,8-9,12-13,22,24-27,29,31,34,36H,4-5,7,10-11,14-21H2,1-3H3,(H,32,35)(H,33,37)/t25-,26-,27+,29+/m0/s1
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n/an/a 3.50E+3n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029583
PNG
(CHEMBL343814 | Cyclopentanecarboxylic acid ((S)-1-...)
Show SMILES CCP(=O)(CC)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Show InChI InChI=1S/C34H56N3O5P/c1-5-43(42,6-2)34(41)30(23-26-17-11-8-12-18-26)37-32(39)28(21-24(3)4)36-33(40)29(22-25-15-9-7-10-16-25)35-31(38)27-19-13-14-20-27/h7,9-10,15-16,24,26-30,34,41H,5-6,8,11-14,17-23H2,1-4H3,(H,35,38)(H,36,40)(H,37,39)/t28-,29-,30-,34+/m0/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin. value in parentheses indicate no. of determinations

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281223
PNG
((2S,3R,4S)-5-Cyclohexyl-2,3-dihydroxy-4-(4-methyl-...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NCCCC(C)C
Show InChI InChI=1S/C21H44N2O4S/c1-4-5-14-23-28(26,27)16-20(24)21(25)19(22-13-9-10-17(2)3)15-18-11-7-6-8-12-18/h17-25H,4-16H2,1-3H3/t19-,20+,21+/m0/s1
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n/an/a 1.40E+4n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281238
PNG
((2S,3R,4S)-4-Amino-5-cyclohexyl-2,3-dihydroxy-pent...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
Show InChI InChI=1S/C15H32N2O4S/c1-2-3-9-17-22(20,21)11-14(18)15(19)13(16)10-12-7-5-4-6-8-12/h12-15,17-19H,2-11,16H2,1H3/t13-,14+,15+/m0/s1
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n/an/a 1.40E+4n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281222
PNG
((S)-N-[(S)-4-((S,R)-Butylsulfamoyl)-1-cyclohexylme...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1
Show InChI InChI=1S/C30H47N5O6S/c1-2-3-16-33-42(40,41)20-27(36)29(38)25(17-23-12-8-5-9-13-23)35-30(39)26(18-24-19-31-21-32-24)34-28(37)15-14-22-10-6-4-7-11-22/h4,6-7,10-11,19,21,23,25-27,29,33,36,38H,2-3,5,8-9,12-18,20H2,1H3,(H,31,32)(H,34,37)(H,35,39)/t25-,26-,27+,29+/m0/s1
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n/an/a 2.10E+4n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029587
PNG
(((1S,2S)-3-Cyclohexyl-2-{(S)-2-[(S)-2-(cyclopentan...)
Show SMILES COP(O)(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Show InChI InChI=1S/C31H50N3O7P/c1-21(2)18-25(29(36)34-27(31(38)42(39,40)41-3)20-23-14-8-5-9-15-23)33-30(37)26(19-22-12-6-4-7-13-22)32-28(35)24-16-10-11-17-24/h4,6-7,12-13,21,23-27,31,38H,5,8-11,14-20H2,1-3H3,(H,32,35)(H,33,37)(H,34,36)(H,39,40)/t25-,26-,27-,31-/m0/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50029585
PNG
(CHEMBL140146 | {(1R,2S)-2-[(S)-2-((S)-2-tert-Butox...)
Show SMILES CCOP(=O)(OCC)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C33H56N3O8P/c1-8-42-45(41,43-9-2)31(39)28(22-25-18-14-11-15-19-25)35-29(37)26(20-23(3)4)34-30(38)27(21-24-16-12-10-13-17-24)36-32(40)44-33(5,6)7/h10,12-13,16-17,23,25-28,31,39H,8-9,11,14-15,18-22H2,1-7H3,(H,34,38)(H,35,37)(H,36,40)/t26-,27-,28-,31+/m0/s1
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n/an/a 4.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluation of inhibitory activity of the compound against human renin.

J Med Chem 38: 4557-69 (1995)


BindingDB Entry DOI: 10.7270/Q27D2T5V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281237
PNG
(CHEMBL93724 | [(S)-1-((1S,2R,3S)-4-Butylsulfamoyl-...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H49N3O7S/c1-4-5-16-30-40(37,38)20-26(33)27(34)24(18-22-12-8-6-9-13-22)31-28(35)25(17-21(2)3)32-29(36)39-19-23-14-10-7-11-15-23/h7,10-11,14-15,21-22,24-27,30,33-34H,4-6,8-9,12-13,16-20H2,1-3H3,(H,31,35)(H,32,36)/t24-,25-,26+,27+/m0/s1
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n/an/a 5.20E+4n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281240
PNG
((S)-N-[(S)-4-((S,R)-Butylsulfamoyl)-1-cyclohexylme...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)CCc1ccccc1
Show InChI InChI=1S/C29H47N5O7S2/c1-2-3-15-32-43(40,41)20-27(35)28(36)25(17-23-12-8-5-9-13-23)33-29(37)26(18-24-19-30-21-31-24)34-42(38,39)16-14-22-10-6-4-7-11-22/h4,6-7,10-11,19,21,23,25-28,32,34-36H,2-3,5,8-9,12-18,20H2,1H3,(H,30,31)(H,33,37)/t25-,26-,27+,28+/m0/s1
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n/an/a 1.40E+5n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281239
PNG
((2R,3R,4S)-5-Cyclohexyl-2,3-dihydroxy-4-[3-(3H-imi...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NCCCc1cnc[nH]1
Show InChI InChI=1S/C21H40N4O4S/c1-2-3-12-25-30(28,29)15-20(26)21(27)19(13-17-8-5-4-6-9-17)23-11-7-10-18-14-22-16-24-18/h14,16-17,19-21,23,25-27H,2-13,15H2,1H3,(H,22,24)/t19-,20-,21+/m0/s1
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n/an/a 3.10E+5n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281232
PNG
((2R,3R,4S)-4-Amino-5-cyclohexyl-2,3-dihydroxy-pent...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
Show InChI InChI=1S/C15H32N2O4S/c1-2-3-9-17-22(20,21)11-14(18)15(19)13(16)10-12-7-5-4-6-8-12/h12-15,17-19H,2-11,16H2,1H3/t13-,14-,15+/m0/s1
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n/an/a 4.70E+5n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281227
PNG
((2R,3R,4S)-5-Cyclohexyl-2,3-dihydroxy-4-(4-methyl-...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NCCCC(C)C
Show InChI InChI=1S/C21H44N2O4S/c1-4-5-14-23-28(26,27)16-20(24)21(25)19(22-13-9-10-17(2)3)15-18-11-7-6-8-12-18/h17-25H,4-16H2,1-3H3/t19-,20-,21+/m0/s1
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n/an/a 6.80E+5n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281243
PNG
((S)-2-Hydroxy-4-methyl-pentanoic acid ((1S,2R,3R)-...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C21H42N2O6S/c1-4-5-11-22-30(28,29)14-19(25)20(26)17(13-16-9-7-6-8-10-16)23-21(27)18(24)12-15(2)3/h15-20,22,24-26H,4-14H2,1-3H3,(H,23,27)/t17-,18-,19-,20+/m0/s1
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n/an/a>1.00E+6n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281241
PNG
(CHEMBL93587 | N-((1S,2R,3S)-4-Butylsulfamoyl-1-cyc...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1cnc[nH]1
Show InChI InChI=1S/C21H38N4O5S/c1-2-3-11-24-31(29,30)14-19(26)21(28)18(12-16-7-5-4-6-8-16)25-20(27)10-9-17-13-22-15-23-17/h13,15-16,18-19,21,24,26,28H,2-12,14H2,1H3,(H,22,23)(H,25,27)/t18-,19+,21+/m0/s1
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n/an/a>1.00E+6n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281236
PNG
((S)-2-Hydroxy-4-methyl-pentanoic acid ((1S,2R,3S)-...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C21H42N2O6S/c1-4-5-11-22-30(28,29)14-19(25)20(26)17(13-16-9-7-6-8-10-16)23-21(27)18(24)12-15(2)3/h15-20,22,24-26H,4-14H2,1-3H3,(H,23,27)/t17-,18-,19+,20+/m0/s1
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n/an/a>1.00E+6n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281235
PNG
(CHEMBL90415 | N-((1S,2R,3S)-4-Butylsulfamoyl-1-cyc...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(C)=O
Show InChI InChI=1S/C17H34N2O5S/c1-3-4-10-18-25(23,24)12-16(21)17(22)15(19-13(2)20)11-14-8-6-5-7-9-14/h14-18,21-22H,3-12H2,1-2H3,(H,19,20)/t15-,16+,17+/m0/s1
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n/an/a>1.00E+6n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281230
PNG
(CHEMBL327891 | N-((1S,2R,3R)-4-Butylsulfamoyl-1-cy...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1cnc[nH]1
Show InChI InChI=1S/C21H38N4O5S/c1-2-3-11-24-31(29,30)14-19(26)21(28)18(12-16-7-5-4-6-8-16)25-20(27)10-9-17-13-22-15-23-17/h13,15-16,18-19,21,24,26,28H,2-12,14H2,1H3,(H,22,23)(H,25,27)/t18-,19-,21+/m0/s1
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n/an/a>1.00E+6n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281228
PNG
(4-Methyl-pentanoic acid ((1S,2R,3S)-4-butylsulfamo...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCC(C)C
Show InChI InChI=1S/C21H42N2O5S/c1-4-5-13-22-29(27,28)15-19(24)21(26)18(14-17-9-7-6-8-10-17)23-20(25)12-11-16(2)3/h16-19,21-22,24,26H,4-15H2,1-3H3,(H,23,25)/t18-,19+,21+/m0/s1
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n/an/a>1.00E+6n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281225
PNG
((S)-2-Amino-4-methyl-pentanoic acid [(2R,3S)-4-((R...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CC(C)C
Show InChI InChI=1S/C21H43N3O5S/c1-4-5-11-23-30(28,29)14-19(25)20(26)18(13-16-9-7-6-8-10-16)24-21(27)17(22)12-15(2)3/h15-20,23,25-26H,4-14,22H2,1-3H3,(H,24,27)/t17-,18-,19-,20+/m0/s1
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n/an/a>1.00E+6n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281244
PNG
((S)-2-Amino-N-[4-((S,R,R)-butylsulfamoyl)-1-cycloh...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1cnc[nH]1
Show InChI InChI=1S/C21H39N5O5S/c1-2-3-9-25-32(30,31)13-19(27)20(28)18(10-15-7-5-4-6-8-15)26-21(29)17(22)11-16-12-23-14-24-16/h12,14-15,17-20,25,27-28H,2-11,13,22H2,1H3,(H,23,24)(H,26,29)/t17-,18-,19-,20+/m0/s1
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n/an/a>1.00E+6n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281221
PNG
(CHEMBL94013 | N-((1S,2R,3R)-4-Butylsulfamoyl-1-cyc...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(C)=O
Show InChI InChI=1S/C17H34N2O5S/c1-3-4-10-18-25(23,24)12-16(21)17(22)15(19-13(2)20)11-14-8-6-5-7-9-14/h14-18,21-22H,3-12H2,1-2H3,(H,19,20)/t15-,16-,17+/m0/s1
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n/an/a>1.00E+6n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50281224
PNG
(4-Methyl-pentanoic acid ((1S,2R,3R)-4-butylsulfamo...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCC(C)C
Show InChI InChI=1S/C21H42N2O5S/c1-4-5-13-22-29(27,28)15-19(24)21(26)18(14-17-9-7-6-8-10-17)23-20(25)12-11-16(2)3/h16-19,21-22,24,26H,4-15H2,1-3H3,(H,23,25)/t18-,19-,21+/m0/s1
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n/an/a>1.00E+6n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7

Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair