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PubMed code 1895289

Compile data set for download or QSAR
Found 8 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))
BDBM50003187
PNG
(CHEMBL92538 | [1-(4-Cyclohexylmethyl-3-hydroxy-2,6...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H48N4O8/c1-32(2,3)44-31(42)36-24(19-22-14-8-5-9-15-22)28(39)35-25-20-33-26(37)16-10-11-17-43-30(41)27(38)23(34-29(25)40)18-21-12-6-4-7-13-21/h5,8-9,14-15,21,23-25,27,38H,4,6-7,10-13,16-20H2,1-3H3,(H,33,37)(H,34,40)(H,35,39)(H,36,42)/t23-,24-,25-,27+/m0/s1
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PubMed
n/an/a 590n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.


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


(Homo sapiens (human))
BDBM50009620
PNG
(CHEMBL431854 | [1-(11-Cyclohexylmethyl-12-hydroxy-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C31H46N4O8/c1-31(2,3)43-30(41)35-24(19-21-12-8-5-9-13-21)28(39)33-22-14-15-25(36)32-16-17-42-29(40)26(37)23(34-27(22)38)18-20-10-6-4-7-11-20/h5,8-9,12-13,20,22-24,26,37H,4,6-7,10-11,14-19H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)(H,35,41)/t22-,23-,24-,26+/m0/s1
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n/an/a 610n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.


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


(Homo sapiens (human))
BDBM50009621
PNG
(CHEMBL90266 | [1-(13-Cyclohexylmethyl-11,12-dihydr...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCC[C@H](O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H50N4O7/c1-32(2,3)43-31(42)36-25(20-22-13-8-5-9-14-22)30(41)34-23-16-17-27(38)33-18-10-15-26(37)28(39)24(35-29(23)40)19-21-11-6-4-7-12-21/h5,8-9,13-14,21,23-26,28,37,39H,4,6-7,10-12,15-20H2,1-3H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)/t23-,24-,25-,26-,28+/m0/s1
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n/an/a 650n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.


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


(Homo sapiens (human))
BDBM50003186
PNG
(CHEMBL327710 | [1-(4-Cyclohexylmethyl-3-hydroxy-2,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H48N4O8/c1-32(2,3)44-31(42)36-25(20-22-13-8-5-9-14-22)29(40)34-23-15-16-26(37)33-17-10-18-43-30(41)27(38)24(35-28(23)39)19-21-11-6-4-7-12-21/h5,8-9,13-14,21,23-25,27,38H,4,6-7,10-12,15-20H2,1-3H3,(H,33,37)(H,34,40)(H,35,39)(H,36,42)/t23-,24-,25-,27+/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.


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


(Homo sapiens (human))
BDBM50009622
PNG
(CHEMBL327709 | [1-(4-Cyclohexylmethyl-3-hydroxy-2,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C31H46N4O8/c1-31(2,3)43-30(41)35-23(18-21-13-8-5-9-14-21)27(38)34-24-19-32-25(36)15-10-16-42-29(40)26(37)22(33-28(24)39)17-20-11-6-4-7-12-20/h5,8-9,13-14,20,22-24,26,37H,4,6-7,10-12,15-19H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)(H,35,41)/t22-,23-,24-,26+/m0/s1
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n/an/a 9.20E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.


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


(Homo sapiens (human))
BDBM50009619
PNG
(CHEMBL91847 | [1-(13-Cyclohexylmethyl-12-hydroxy-2...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H48N4O7/c1-32(2,3)43-31(42)36-25(20-22-13-8-5-9-14-22)30(41)34-23-16-17-27(38)33-18-10-15-26(37)28(39)24(35-29(23)40)19-21-11-6-4-7-12-21/h5,8-9,13-14,21,23-25,28,39H,4,6-7,10-12,15-20H2,1-3H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)/t23-,24-,25-,28+/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.


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


(Homo sapiens (human))
BDBM50009623
PNG
(CHEMBL330455 | [1-(7-Cyclohexylmethyl-6-hydroxy-9,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCC2(OCCO2)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C34H52N4O8/c1-33(2,3)46-32(43)38-27(22-24-13-8-5-9-14-24)31(42)36-25-15-16-28(39)35-18-10-17-34(44-19-20-45-34)29(40)26(37-30(25)41)21-23-11-6-4-7-12-23/h5,8-9,13-14,23,25-27,29,40H,4,6-7,10-12,15-22H2,1-3H3,(H,35,39)(H,36,42)(H,37,41)(H,38,43)/t25-,26-,27-,29+/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
The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.


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


(Homo sapiens (human))
BDBM50009624
PNG
(CHEMBL327811 | [1-(13-Cyclohexylmethyl-11,12-dihyd...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Show InChI InChI=1S/C32H50N4O7/c1-32(2,3)43-31(42)36-25(20-22-13-8-5-9-14-22)30(41)34-23-16-17-27(38)33-18-10-15-26(37)28(39)24(35-29(23)40)19-21-11-6-4-7-12-21/h5,8-9,13-14,21,23-26,28,37,39H,4,6-7,10-12,15-20H2,1-3H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)/t23-,24-,25-,26+,28+/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
The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.


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