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PubMed code 1548675

Compile data set for download or QSAR
Found 10 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))
BDBM50005321
PNG
(5-[2-(2-Acetylamino-3-phenyl-propionylamino)-hexan...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C
Show InChI InChI=1S/C36H60N4O5/c1-6-8-20-30(39-36(45)32(38-26(5)41)23-28-18-14-11-15-19-28)35(44)40-31(22-27-16-12-10-13-17-27)33(42)24-29(25(3)4)34(43)37-21-9-7-2/h11,14-15,18-19,25,27,29-33,42H,6-10,12-13,16-17,20-24H2,1-5H3,(H,37,43)(H,38,41)(H,39,45)(H,40,44)/t29-,30-,31-,32?,33-/m0/s1
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n/an/a 0.840n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005318
PNG
(CHEMBL166771 | {1-[1-(4-Butylcarbamoyl-1-cyclohexy...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
Show InChI InChI=1S/C39H66N4O6/c1-8-10-22-31(41-37(47)33(25-29-20-16-13-17-21-29)43-38(48)49-39(5,6)7)36(46)42-32(24-28-18-14-12-15-19-28)34(44)26-30(27(3)4)35(45)40-23-11-9-2/h13,16-17,20-21,27-28,30-34,44H,8-12,14-15,18-19,22-26H2,1-7H3,(H,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31-,32-,33?,34-/m0/s1
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n/an/a 2.10n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005312
PNG
(5-[2-(3-Acetylamino-2-oxo-4-phenyl-piperidin-1-yl)...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@@H]([C@H](NC(C)=O)C1=O)c1ccccc1)C(C)C
Show InChI InChI=1S/C38H62N4O5/c1-6-8-20-33(42-23-21-30(29-18-14-11-15-19-29)35(38(42)47)40-27(5)43)37(46)41-32(24-28-16-12-10-13-17-28)34(44)25-31(26(3)4)36(45)39-22-9-7-2/h11,14-15,18-19,26,28,30-35,44H,6-10,12-13,16-17,20-25H2,1-5H3,(H,39,45)(H,40,43)(H,41,46)/t30-,31+,32+,33+,34+,35+/m1/s1
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n/an/a 21n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005319
PNG
(6-Cyclohexyl-5-{2-[2-(1,3-dioxo-1,3-dihydro-isoind...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(C)C
Show InChI InChI=1S/C42H60N4O6/c1-5-7-23-34(44-40(50)36(26-30-19-13-10-14-20-30)46-41(51)31-21-15-16-22-32(31)42(46)52)39(49)45-35(25-29-17-11-9-12-18-29)37(47)27-33(28(3)4)38(48)43-24-8-6-2/h10,13-16,19-22,28-29,33-37,47H,5-9,11-12,17-18,23-27H2,1-4H3,(H,43,48)(H,44,50)(H,45,49)/t33-,34-,35-,36?,37-/m0/s1
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n/an/a 87n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005316
PNG
(CHEMBL350357 | {1-[1-(4-Butylcarbamoyl-1-cyclohexy...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@@H]([C@H](NC(=O)OC(C)(C)C)C1=O)c1ccccc1)C(C)C
Show InChI InChI=1S/C41H68N4O6/c1-8-10-22-34(45-25-23-31(30-20-16-13-17-21-30)36(39(45)49)44-40(50)51-41(5,6)7)38(48)43-33(26-29-18-14-12-15-19-29)35(46)27-32(28(3)4)37(47)42-24-11-9-2/h13,16-17,20-21,28-29,31-36,46H,8-12,14-15,18-19,22-27H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)/t31-,32+,33+,34+,35+,36+/m1/s1
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n/an/a 134n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005315
PNG
(5-[2-(4-Acetylamino-3-oxo-1,3,4,5-tetrahydro-benzo...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](NC(C)=O)C1=O)C(C)C
Show InChI InChI=1S/C37H60N4O5/c1-6-8-19-33(41-24-29-18-14-13-17-28(29)22-32(37(41)46)39-26(5)42)36(45)40-31(21-27-15-11-10-12-16-27)34(43)23-30(25(3)4)35(44)38-20-9-7-2/h13-14,17-18,25,27,30-34,43H,6-12,15-16,19-24H2,1-5H3,(H,38,44)(H,39,42)(H,40,45)/t30-,31-,32-,33-,34-/m0/s1
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n/an/a 210n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005313
PNG
(CHEMBL169718 | {2-[1-(4-Butylcarbamoyl-1-cyclohexy...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](NC(=O)OC(C)(C)C)C1=O)C(C)C
Show InChI InChI=1S/C40H66N4O6/c1-8-10-21-34(44-26-30-20-16-15-19-29(30)24-33(38(44)48)43-39(49)50-40(5,6)7)37(47)42-32(23-28-17-13-12-14-18-28)35(45)25-31(27(3)4)36(46)41-22-11-9-2/h15-16,19-20,27-28,31-35,45H,8-14,17-18,21-26H2,1-7H3,(H,41,46)(H,42,47)(H,43,49)/t31-,32-,33-,34-,35-/m0/s1
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n/an/a 1.73E+3n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005317
PNG
(5-[2-(4-Amino-3-oxo-1,3,4,5-tetrahydro-benzo[c]aze...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](N)C1=O)C(C)C
Show InChI InChI=1S/C35H58N4O4/c1-5-7-18-31(39-23-27-17-13-12-16-26(27)21-29(36)35(39)43)34(42)38-30(20-25-14-10-9-11-15-25)32(40)22-28(24(3)4)33(41)37-19-8-6-2/h12-13,16-17,24-25,28-32,40H,5-11,14-15,18-23,36H2,1-4H3,(H,37,41)(H,38,42)/t28-,29-,30-,31-,32-/m0/s1
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n/an/a 2.04E+3n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005314
PNG
(CHEMBL167118 | {1-[1-(4-Butylcarbamoyl-1-cyclohexy...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@H]([C@H](NC(=O)OC(C)(C)C)C1=O)c1ccccc1)C(C)C
Show InChI InChI=1S/C41H68N4O6/c1-8-10-22-34(45-25-23-31(30-20-16-13-17-21-30)36(39(45)49)44-40(50)51-41(5,6)7)38(48)43-33(26-29-18-14-12-15-19-29)35(46)27-32(28(3)4)37(47)42-24-11-9-2/h13,16-17,20-21,28-29,31-36,46H,8-12,14-15,18-19,22-27H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)/t31-,32-,33-,34-,35-,36-/m0/s1
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n/an/a 5.91E+3n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005320
PNG
(6-Cyclohexyl-5-{2-[4-(1,3-dioxo-1,3-dihydro-isoind...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](N2C(=O)c3ccccc3C2=O)C1=O)C(C)C
Show InChI InChI=1S/C43H60N4O6/c1-5-7-22-36(40(50)45-35(24-29-16-10-9-11-17-29)38(48)26-34(28(3)4)39(49)44-23-8-6-2)46-27-31-19-13-12-18-30(31)25-37(43(46)53)47-41(51)32-20-14-15-21-33(32)42(47)52/h12-15,18-21,28-29,34-38,48H,5-11,16-17,22-27H2,1-4H3,(H,44,49)(H,45,50)/t34-,35-,36-,37-,38-/m0/s1
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n/an/a>2.00E+4n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%