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PubMed code 1548674

Compile data set for download or QSAR
Found 13 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))
BDBM50005305
PNG
((SCRIP)3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-p...)
Show SMILES COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H49N3O7/c1-20(2)17-24(27(36)32-23(26(35)29(38)40-6)18-21-13-9-7-10-14-21)33-28(37)25(19-22-15-11-8-12-16-22)34-30(39)41-31(3,4)5/h8,11-12,15-16,20-21,23-26,35H,7,9-10,13-14,17-19H2,1-6H3,(H,32,36)(H,33,37)(H,34,39)/t23-,24?,25-,26?/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005305
PNG
((SCRIP)3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-p...)
Show SMILES COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H49N3O7/c1-20(2)17-24(27(36)32-23(26(35)29(38)40-6)18-21-13-9-7-10-14-21)33-28(37)25(19-22-15-11-8-12-16-22)34-30(39)41-31(3,4)5/h8,11-12,15-16,20-21,23-26,35H,7,9-10,13-14,17-19H2,1-6H3,(H,32,36)(H,33,37)(H,34,39)/t23-,24?,25-,26?/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005306
PNG
(4-Cyclohexyl-2-hydroxy-3-{2-[2-(1-oxo-1,3-dihydro-...)
Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
Show InChI InChI=1S/C35H47N3O6/c1-4-13-28(32(40)37-29(20-24-14-7-5-8-15-24)31(39)35(43)44-23(2)3)36-33(41)30(21-25-16-9-6-10-17-25)38-22-26-18-11-12-19-27(26)34(38)42/h6,9-12,16-19,23-24,28-31,39H,4-5,7-8,13-15,20-22H2,1-3H3,(H,36,41)(H,37,40)/t28-,29-,30-,31?/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005301
PNG
(4-Cyclohexyl-2-hydroxy-3-{2-[2-(1-oxo-1,3-dihydro-...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
Show InChI InChI=1S/C36H49N3O6/c1-4-5-20-29(33(41)38-30(21-25-14-8-6-9-15-25)32(40)36(44)45-24(2)3)37-34(42)31(22-26-16-10-7-11-17-26)39-23-27-18-12-13-19-28(27)35(39)43/h7,10-13,16-19,24-25,29-32,40H,4-6,8-9,14-15,20-23H2,1-3H3,(H,37,42)(H,38,41)/t29-,30-,31-,32?/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005311
PNG
(4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(1-oxo-1,3...)
Show SMILES COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C34H45N3O6/c1-22(2)18-28(31(39)35-27(30(38)34(42)43-3)19-23-12-6-4-7-13-23)36-32(40)29(20-24-14-8-5-9-15-24)37-21-25-16-10-11-17-26(25)33(37)41/h5,8-11,14-17,22-23,27-30,38H,4,6-7,12-13,18-21H2,1-3H3,(H,35,39)(H,36,40)/t27-,28?,29-,30?/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005309
PNG
(4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(1-oxo-1,3...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
Show InChI InChI=1S/C36H49N3O6/c1-23(2)19-30(33(41)37-29(20-25-13-7-5-8-14-25)32(40)36(44)45-24(3)4)38-34(42)31(21-26-15-9-6-10-16-26)39-22-27-17-11-12-18-28(27)35(39)43/h6,9-12,15-18,23-25,29-32,40H,5,7-8,13-14,19-22H2,1-4H3,(H,37,41)(H,38,42)/t29-,30?,31-,32?/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005308
PNG
(4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(1-oxo-1H,...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1Cc2cccc3cccc(C1=O)c23)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
Show InChI InChI=1S/C40H51N3O6/c1-25(2)21-33(37(45)41-32(22-27-13-7-5-8-14-27)36(44)40(48)49-26(3)4)42-38(46)34(23-28-15-9-6-10-16-28)43-24-30-19-11-17-29-18-12-20-31(35(29)30)39(43)47/h6,9-12,15-20,25-27,32-34,36,44H,5,7-8,13-14,21-24H2,1-4H3,(H,41,45)(H,42,46)/t32-,33?,34-,36?/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005303
PNG
(4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(5-oxo-7H-...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1ccccc1)n1cc2[nH]ccn2c1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
Show InChI InChI=1S/C33H47N5O6/c1-21(2)17-26(30(40)35-25(18-23-11-7-5-8-12-23)29(39)32(42)44-22(3)4)36-31(41)27(19-24-13-9-6-10-14-24)38-20-28-34-15-16-37(28)33(38)43/h6,9-10,13-16,20-23,25-27,29,34,39H,5,7-8,11-12,17-19H2,1-4H3,(H,35,40)(H,36,41)/t25-,26?,27-,29?/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005302
PNG
(4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(3-oxo-tet...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1CC2CCCN2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
Show InChI InChI=1S/C34H52N4O6/c1-22(2)18-28(31(40)35-27(19-24-12-7-5-8-13-24)30(39)33(42)44-23(3)4)36-32(41)29(20-25-14-9-6-10-15-25)38-21-26-16-11-17-37(26)34(38)43/h6,9-10,14-15,22-24,26-30,39H,5,7-8,11-13,16-21H2,1-4H3,(H,35,40)(H,36,41)/t26?,27-,28?,29-,30?/m0/s1
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n/an/a 141n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005307
PNG
(4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(2-oxo-pyr...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1CCCC1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
Show InChI InChI=1S/C32H49N3O6/c1-21(2)18-26(34-31(39)27(35-17-11-16-28(35)36)20-24-14-9-6-10-15-24)30(38)33-25(19-23-12-7-5-8-13-23)29(37)32(40)41-22(3)4/h6,9-10,14-15,21-23,25-27,29,37H,5,7-8,11-13,16-20H2,1-4H3,(H,33,38)(H,34,39)/t25-,26?,27-,29?/m0/s1
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n/an/a 157n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005300
PNG
(4-Cyclohexyl-2-hydroxy-3-{3-(1H-imidazol-4-yl)-2-[...)
Show SMILES COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C34H41N5O6/c1-45-34(44)30(40)27(16-22-10-4-2-5-11-22)37-31(41)28(18-25-19-35-21-36-25)38-32(42)29(17-23-12-6-3-7-13-23)39-20-24-14-8-9-15-26(24)33(39)43/h3,6-9,12-15,19,21-22,27-30,40H,2,4-5,10-11,16-18,20H2,1H3,(H,35,36)(H,37,41)(H,38,42)/t27-,28?,29-,30?/m0/s1
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n/an/a 186n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005304
PNG
(4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(5-oxo-5,7...)
Show SMILES COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)n1cc2[nH]cccc2c1=O
Show InChI InChI=1S/C33H44N4O6/c1-21(2)17-26(30(39)35-25(29(38)33(42)43-3)18-22-11-6-4-7-12-22)36-31(40)28(19-23-13-8-5-9-14-23)37-20-27-24(32(37)41)15-10-16-34-27/h5,8-10,13-16,20-22,25-26,28-29,34,38H,4,6-7,11-12,17-19H2,1-3H3,(H,35,39)(H,36,40)/t25-,26?,28-,29?/m0/s1
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n/an/a 207n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


Citation and Details
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50005310
PNG
(4-Cyclohexyl-3-{2-[2-(1,3-dioxo-1H,3H-benzo[de]iso...)
Show SMILES COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C38H45N3O7/c1-23(2)20-30(34(43)39-29(33(42)38(47)48-3)21-24-12-6-4-7-13-24)40-35(44)31(22-25-14-8-5-9-15-25)41-36(45)27-18-10-16-26-17-11-19-28(32(26)27)37(41)46/h5,8-11,14-19,23-24,29-31,33,42H,4,6-7,12-13,20-22H2,1-3H3,(H,39,43)(H,40,44)/t29-,30?,31-,33?/m0/s1
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n/an/a 391n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin


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