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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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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%