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PubMed code 1992151

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))
BDBM50011231
PNG
(2-Benzyl-N-{1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H49N5O7S/c1-2-39-21-30(47-35(39)45)32(42)28(18-25-11-7-4-8-12-25)37-34(44)29(20-27-22-48-23-36-27)38-33(43)26(17-24-9-5-3-6-10-24)19-31(41)40-13-15-46-16-14-40/h3,5-6,9-10,22-23,25-26,28-30,32,42H,2,4,7-8,11-21H2,1H3,(H,37,44)(H,38,43)/t26-,28+,29+,30+,32-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against purified human renal renin at pH 6.5


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


(Homo sapiens (human))
BDBM50011228
PNG
((R)-2-Benzyl-N-[(S)-1-[(1S,2R)-1-cyclohexylmethyl-...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H50N6O7/c1-2-40-22-30(48-35(40)46)32(43)28(18-25-11-7-4-8-12-25)38-34(45)29(20-27-21-36-23-37-27)39-33(44)26(17-24-9-5-3-6-10-24)19-31(42)41-13-15-47-16-14-41/h3,5-6,9-10,21,23,25-26,28-30,32,43H,2,4,7-8,11-20,22H2,1H3,(H,36,37)(H,38,45)(H,39,44)/t26-,28+,29+,30+,32-/m1/s1
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n/an/a 0.990n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against purified human renal renin at pH 6.5


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


(Homo sapiens (human))
BDBM50011229
PNG
(2-Benzyl-N-[1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccn[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H50N6O7/c1-2-40-23-30(48-35(40)46)32(43)28(20-25-11-7-4-8-12-25)37-34(45)29(22-27-13-14-36-39-27)38-33(44)26(19-24-9-5-3-6-10-24)21-31(42)41-15-17-47-18-16-41/h3,5-6,9-10,13-14,25-26,28-30,32,43H,2,4,7-8,11-12,15-23H2,1H3,(H,36,39)(H,37,45)(H,38,44)/t26-,28+,29+,30+,32-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against purified human renal renin at pH 6.5


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


(Homo sapiens (human))
BDBM50011228
PNG
((R)-2-Benzyl-N-[(S)-1-[(1S,2R)-1-cyclohexylmethyl-...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H50N6O7/c1-2-40-22-30(48-35(40)46)32(43)28(18-25-11-7-4-8-12-25)38-34(45)29(20-27-21-36-23-37-27)39-33(44)26(17-24-9-5-3-6-10-24)19-31(42)41-13-15-47-16-14-41/h3,5-6,9-10,21,23,25-26,28-30,32,43H,2,4,7-8,11-20,22H2,1H3,(H,36,37)(H,38,45)(H,39,44)/t26-,28+,29+,30+,32-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against human plasma renin at pH 7.4


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


(Homo sapiens (human))
BDBM50011227
PNG
(2-Benzyl-N-{1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C36H50N4O7S/c1-2-39-24-31(47-36(39)45)33(42)29(21-26-12-7-4-8-13-26)37-35(44)30(23-28-14-9-19-48-28)38-34(43)27(20-25-10-5-3-6-11-25)22-32(41)40-15-17-46-18-16-40/h3,5-6,9-11,14,19,26-27,29-31,33,42H,2,4,7-8,12-13,15-18,20-24H2,1H3,(H,37,44)(H,38,43)/t27-,29+,30+,31+,33-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against purified human renal renin at pH 6.5


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


(Homo sapiens (human))
BDBM50011230
PNG
(2-Benzyl-N-[1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C36H52N6O7/c1-3-41-23-31(49-36(41)47)33(44)29(19-26-12-8-5-9-13-26)38-35(46)30(21-28-22-40(2)24-37-28)39-34(45)27(18-25-10-6-4-7-11-25)20-32(43)42-14-16-48-17-15-42/h4,6-7,10-11,22,24,26-27,29-31,33,44H,3,5,8-9,12-21,23H2,1-2H3,(H,38,46)(H,39,45)/t27-,29+,30+,31+,33-/m1/s1
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n/an/a 7.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against purified human renal renin at pH 6.5


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


(Homo sapiens (human))
BDBM50011231
PNG
(2-Benzyl-N-{1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H49N5O7S/c1-2-39-21-30(47-35(39)45)32(42)28(18-25-11-7-4-8-12-25)37-34(44)29(20-27-22-48-23-36-27)38-33(43)26(17-24-9-5-3-6-10-24)19-31(41)40-13-15-46-16-14-40/h3,5-6,9-10,22-23,25-26,28-30,32,42H,2,4,7-8,11-21H2,1H3,(H,37,44)(H,38,43)/t26-,28+,29+,30+,32-/m1/s1
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n/an/a 8.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against human plasma renin at pH 7.4


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


(Homo sapiens (human))
BDBM50011229
PNG
(2-Benzyl-N-[1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccn[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H50N6O7/c1-2-40-23-30(48-35(40)46)32(43)28(20-25-11-7-4-8-12-25)37-34(45)29(22-27-13-14-36-39-27)38-33(44)26(19-24-9-5-3-6-10-24)21-31(42)41-15-17-47-18-16-41/h3,5-6,9-10,13-14,25-26,28-30,32,43H,2,4,7-8,11-12,15-23H2,1H3,(H,36,39)(H,37,45)(H,38,44)/t26-,28+,29+,30+,32-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against human plasma renin at pH 7.4


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


(Homo sapiens (human))
BDBM50011227
PNG
(2-Benzyl-N-{1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C36H50N4O7S/c1-2-39-24-31(47-36(39)45)33(42)29(21-26-12-7-4-8-13-26)37-35(44)30(23-28-14-9-19-48-28)38-34(43)27(20-25-10-5-3-6-11-25)22-32(41)40-15-17-46-18-16-40/h3,5-6,9-11,14,19,26-27,29-31,33,42H,2,4,7-8,12-13,15-18,20-24H2,1H3,(H,37,44)(H,38,43)/t27-,29+,30+,31+,33-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against human plasma renin at pH 7.4


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


(Homo sapiens (human))
BDBM50011230
PNG
(2-Benzyl-N-[1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C36H52N6O7/c1-3-41-23-31(49-36(41)47)33(44)29(19-26-12-8-5-9-13-26)38-35(46)30(21-28-22-40(2)24-37-28)39-34(45)27(18-25-10-6-4-7-11-25)20-32(43)42-14-16-48-17-15-42/h4,6-7,10-11,22,24,26-27,29-31,33,44H,3,5,8-9,12-21,23H2,1-2H3,(H,38,46)(H,39,45)/t27-,29+,30+,31+,33-/m1/s1
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n/an/a 58n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory concentration against human plasma renin at pH 7.4


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