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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/an/an/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


Citation and Details
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/an/an/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


Citation and Details
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/an/an/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


Citation and Details
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/an/an/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


Citation and Details
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/an/an/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


Citation and Details
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/an/an/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


Citation and Details
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/an/an/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


Citation and Details
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/an/an/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


Citation and Details
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/an/an/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


Citation and Details
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/an/an/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


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%