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14 molecules are shown

Compile data set for download or QSAR
Wt: 730.0
BDBM17941
Wt: 697.9
BDBM50002994
Wt: 697.9
BDBM50002984
Wt: 680.8
BDBM50008520
Wt: 676.9
BDBM50022363
Wt: 636.8
BDBM50022365
Wt: 730.0
BDBM50022582
Wt: 714.0
BDBM50022586
Wt: 698.0
BDBM50022587
Wt: 695.9
BDBM50045687
Wt: 736.9
BDBM50045692
Wt: 630.8
BDBM50077669
Wt: 727.9
BDBM50345192
Wt: 696.3
BDBM50022350

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 41 hits for monomerid = 17941,50002994,50002984,50008520,50022363,50022365,50022582,50022586,50022587,50045687,50045692,50077669,50345192,50022350   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Renin


(Homo sapiens (human))
BDBM50077669
PNG
((S)-2-Benzyl-N-[(S)-1-((1S,2R,3S)-1-cyclohexylmeth...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
Show InChI InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against aspartic protease renin.


J Med Chem 43: 305-41 (2000)

Checked by Author
Article DOI: 10.1021/jm990412m
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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0.700n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against aspartic protease renin.


J Med Chem 43: 305-41 (2000)

Checked by Author
Article DOI: 10.1021/jm990412m
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM50002984
PNG
(2-Benzyl-N-[1-[1-cyclohexylmethyl-2-hydroxy-4-(pyr...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Show InChI InChI=1S/C36H51N5O5S2/c1-36(2,3)48(45,46)24-28(20-26-12-6-4-7-13-26)34(43)41-31(22-29-23-37-25-39-29)35(44)40-30(21-27-14-8-5-9-15-27)32(42)17-19-47-33-16-10-11-18-38-33/h4,6-7,10-13,16,18,23,25,27-28,30-32,42H,5,8-9,14-15,17,19-22,24H2,1-3H3,(H,37,39)(H,40,44)(H,41,43)/t28-,30-,31-,32-/m0/s1
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n/an/a 3.60E+3n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Rattus norvegicus)
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of rat plasma renin


J Med Chem 35: 559-67 (1992)


Article DOI: 10.1021/jm00081a019
BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of dog plasma renin


J Med Chem 35: 559-67 (1992)


Article DOI: 10.1021/jm00081a019
BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Pepsinogen A5


(Homo sapiens)
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of pepsin


J Med Chem 35: 559-67 (1992)


Article DOI: 10.1021/jm00081a019
BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of cathepsin D


J Med Chem 35: 559-67 (1992)


Article DOI: 10.1021/jm00081a019
BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50002994
PNG
(2-Benzyl-N-[1-[1-cyclohexylmethyl-2-hydroxy-4-(pyr...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Show InChI InChI=1S/C36H51N5O5S2/c1-36(2,3)48(45,46)24-28(20-26-12-6-4-7-13-26)34(43)41-31(22-29-23-37-25-39-29)35(44)40-30(21-27-14-8-5-9-15-27)32(42)17-19-47-33-16-10-11-18-38-33/h4,6-7,10-13,16,18,23,25,27-28,30-32,42H,5,8-9,14-15,17,19-22,24H2,1-3H3,(H,37,39)(H,40,44)(H,41,43)/t28-,30+,31+,32+/m1/s1
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n/an/a 46n/an/an/an/a5.5n/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.


J Med Chem 35: 3525-36 (1992)


Article DOI: 10.1021/jm00097a010
BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50022350
PNG
(CHEMBL3143950 | N-{1-[1-[1-Cyclohexylmethyl-2-hydr...)
Show SMILES Cl.CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
Show InChI InChI=1S/C34H53N5O6S/c1-23(2)46(44,45)21-30(40)27(16-24-12-8-6-9-13-24)38-33(43)29(18-26-20-35-22-36-26)39-32(42)28(17-25-14-10-7-11-15-25)37-31(41)19-34(3,4)5/h7,10-11,14-15,20,22-24,27-30,40H,6,8-9,12-13,16-19,21H2,1-5H3,(H,35,36)(H,37,41)(H,38,43)(H,39,42)/t27-,28?,29?,30-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory potency against renin.


J Med Chem 30: 2137-44 (1987)


Article DOI: 10.1021/jm00394a035
BindingDB Entry DOI: 10.7270/Q2RJ4K2D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Rattus norvegicus)
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
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?/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of rat plasma renin


J Med Chem 31: 1839-46 (1988)


Article DOI: 10.1021/jm00117a027
BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
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?/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine cathepsin D


J Med Chem 31: 1839-46 (1988)


Article DOI: 10.1021/jm00117a027
BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50022586
PNG
(5-[2-[2-Benzyl-3-(2-methyl-propane-2-sulfinyl)-pro...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H63N5O5S/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(25-50(49)39(4,5)6)20-28-15-11-9-12-16-28/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?,50?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


Article DOI: 10.1021/jm00117a027
BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50022587
PNG
(5-[2-(2-tert-Butylsulfanylmethyl-3-phenyl-propiony...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CSC(C)(C)C)Cc1ccccc1)C(C)C
Show InChI InChI=1S/C39H63N5O4S/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(25-49-39(4,5)6)20-28-15-11-9-12-16-28/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 4n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


Article DOI: 10.1021/jm00117a027
BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
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?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of Human plasma renin


J Med Chem 31: 1839-46 (1988)


Article DOI: 10.1021/jm00117a027
BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50045692
PNG
(3-(4-Amino-cyclohexanesulfonyl)-2-benzyl-N-[1-(1-c...)
Show SMILES N[C@H]1CC[C@H](CC1)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
Show InChI InChI=1S/C39H56N6O6S/c40-30-14-17-33(18-15-30)52(50,51)25-29(21-27-9-3-1-4-10-27)38(48)45-35(23-32-24-41-26-43-32)39(49)44-34(22-28-11-5-2-6-12-28)37(47)36(46)19-16-31-13-7-8-20-42-31/h1,3-4,7-10,13,20,24,26,28-30,33-37,46-47H,2,5-6,11-12,14-19,21-23,25,40H2,(H,41,43)(H,44,49)(H,45,48)/t29-,30-,33+,34+,35+,36+,37-/m1/s1
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n/an/a 0.310n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of purified human kidney renin


J Med Chem 36: 2788-800 (1993)


Article DOI: 10.1021/jm00071a009
BindingDB Entry DOI: 10.7270/Q24J0D61
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50045687
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
Show InChI InChI=1S/C37H53N5O6S/c1-37(2,3)49(47,48)24-28(20-26-12-6-4-7-13-26)35(45)42-32(22-30-23-38-25-40-30)36(46)41-31(21-27-14-8-5-9-15-27)34(44)33(43)18-17-29-16-10-11-19-39-29/h4,6-7,10-13,16,19,23,25,27-28,31-34,43-44H,5,8-9,14-15,17-18,20-22,24H2,1-3H3,(H,38,40)(H,41,46)(H,42,45)/t28-,31+,32+,33+,34-/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of renin in human plasma


J Med Chem 36: 2788-800 (1993)


Article DOI: 10.1021/jm00071a009
BindingDB Entry DOI: 10.7270/Q24J0D61
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50077669
PNG
((S)-2-Benzyl-N-[(S)-1-((1S,2R,3S)-1-cyclohexylmeth...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
Show InChI InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
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n/an/a 0.0250n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified recombinant human renin


Bioorg Med Chem Lett 9: 1397-402 (1999)


Article DOI: 10.1016/s0960-894x(99)00195-x
BindingDB Entry DOI: 10.7270/Q24F1PWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM50345192
PNG
(5-(2-(2-benzyl-3-(tert-butylsulfonyl)propanamido)-...)
Show SMILES CCCCNC(=O)C(CC(=O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H61N5O6S/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/h9,11-12,15-16,24,26-27,29-30,32-34H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)
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n/an/a 0.700n/an/an/an/an/an/a



Gyeongsang National University (GNU)

Curated by ChEMBL


Assay Description
Inhibition of human renin


Eur J Med Chem 46: 2469-76 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.035
BindingDB Entry DOI: 10.7270/Q2GM87NM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50077669
PNG
((S)-2-Benzyl-N-[(S)-1-((1S,2R,3S)-1-cyclohexylmeth...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
Show InChI InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Gyeongsang National University (GNU)

Curated by ChEMBL


Assay Description
Inhibition of human renin


Eur J Med Chem 46: 2469-76 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.035
BindingDB Entry DOI: 10.7270/Q2GM87NM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM50022365
PNG
(2-Benzyl-N-[1-[1-cyclohexylmethyl-2-hydroxy-3-(pro...)
Show SMILES CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C35H48N4O5S/c1-25(2)45(43,44)23-33(40)31(20-28-16-10-5-11-17-28)38-35(42)32(21-30-22-36-24-37-30)39-34(41)29(18-26-12-6-3-7-13-26)19-27-14-8-4-9-15-27/h3-4,6-9,12-15,22,24-25,28-29,31-33,40H,5,10-11,16-21,23H2,1-2H3,(H,36,37)(H,38,42)(H,39,41)/t31-,32?,33-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory potency against renin.


J Med Chem 30: 2137-44 (1987)


Article DOI: 10.1021/jm00394a035
BindingDB Entry DOI: 10.7270/Q2RJ4K2D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50022363
PNG
(2-Benzyl-N-[1-(3-cyclohexanesulfonyl-1-cyclohexylm...)
Show SMILES O[C@@H](CS(=O)(=O)C1CCCCC1)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C38H52N4O5S/c43-36(26-48(46,47)33-19-11-4-12-20-33)34(23-30-17-9-3-10-18-30)41-38(45)35(24-32-25-39-27-40-32)42-37(44)31(21-28-13-5-1-6-14-28)22-29-15-7-2-8-16-29/h1-2,5-8,13-16,25,27,30-31,33-36,43H,3-4,9-12,17-24,26H2,(H,39,40)(H,41,45)(H,42,44)/t34-,35?,36-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for inhibitory potency against renin.


J Med Chem 30: 2137-44 (1987)


Article DOI: 10.1021/jm00394a035
BindingDB Entry DOI: 10.7270/Q2RJ4K2D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
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



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


Article DOI: 10.1021/jm00111a002
BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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 1.30E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration on Bovine Cathepsin D


J Med Chem 34: 1935-43 (1991)


Article DOI: 10.1021/jm00111a002
BindingDB Entry DOI: 10.7270/Q2NG4R73
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
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)


Article DOI: 10.1021/jm00092a006
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
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)


Article DOI: 10.1021/jm00092a006
BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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)


Article DOI: 10.1021/jm00092a006
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
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 1.60n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibition of human renin.


J Med Chem 37: 486-97 (1994)


Article DOI: 10.1021/jm00030a008
BindingDB Entry DOI: 10.7270/Q2MW2HTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human kidney renin


J Med Chem 35: 559-67 (1992)


Article DOI: 10.1021/jm00081a019
BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 35: 559-67 (1992)


Article DOI: 10.1021/jm00081a019
BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 35: 559-67 (1992)


Article DOI: 10.1021/jm00081a019
BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 35: 559-67 (1992)


Article DOI: 10.1021/jm00081a019
BindingDB Entry DOI: 10.7270/Q24748TV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
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?/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of dog plasma renin


J Med Chem 31: 1839-46 (1988)


Article DOI: 10.1021/jm00117a027
BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
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?/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


Article DOI: 10.1021/jm00117a027
BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
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?/m0/s1
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n/an/a 2n/an/an/an/a7.2n/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of marmoset plasma renin


J Med Chem 31: 1839-46 (1988)


Article DOI: 10.1021/jm00117a027
BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
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?/m0/s1
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n/an/a 10n/an/an/an/a7.2n/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine plasma renin


J Med Chem 31: 1839-46 (1988)


Article DOI: 10.1021/jm00117a027
BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
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?/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of Human kideny renin


J Med Chem 31: 1839-46 (1988)


Article DOI: 10.1021/jm00117a027
BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
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?/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of marmoset plasma renin


J Med Chem 31: 1839-46 (1988)


Article DOI: 10.1021/jm00117a027
BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50045687
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
Show InChI InChI=1S/C37H53N5O6S/c1-37(2,3)49(47,48)24-28(20-26-12-6-4-7-13-26)35(45)42-32(22-30-23-38-25-40-30)36(46)41-31(21-27-14-8-5-9-15-27)34(44)33(43)18-17-29-16-10-11-19-39-29/h4,6-7,10-13,16,19,23,25,27-28,31-34,43-44H,5,8-9,14-15,17-18,20-22,24H2,1-3H3,(H,38,40)(H,41,46)(H,42,45)/t28-,31+,32+,33+,34-/m1/s1
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n/an/a 0.170n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of renin in human plasma


J Med Chem 36: 2788-800 (1993)


Article DOI: 10.1021/jm00071a009
BindingDB Entry DOI: 10.7270/Q24J0D61
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50045692
PNG
(3-(4-Amino-cyclohexanesulfonyl)-2-benzyl-N-[1-(1-c...)
Show SMILES N[C@H]1CC[C@H](CC1)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
Show InChI InChI=1S/C39H56N6O6S/c40-30-14-17-33(18-15-30)52(50,51)25-29(21-27-9-3-1-4-10-27)38(48)45-35(23-32-24-41-26-43-32)39(49)44-34(22-28-11-5-2-6-12-28)37(47)36(46)19-16-31-13-7-8-20-42-31/h1,3-4,7-10,13,20,24,26,28-30,33-37,46-47H,2,5-6,11-12,14-19,21-23,25,40H2,(H,41,43)(H,44,49)(H,45,48)/t29-,30-,33+,34+,35+,36+,37-/m1/s1
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n/an/a 0.310n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of purified human kidney renin


J Med Chem 36: 2788-800 (1993)


Article DOI: 10.1021/jm00071a009
BindingDB Entry DOI: 10.7270/Q24J0D61
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
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 1n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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 8.20E+3n/an/an/an/a2.037



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified porcine pepsin were determined by its cleavage of substrate hemoglobin. After incubation, proteins w...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair