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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50006202'   
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))
BDBM50006202
PNG
(3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
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Article
PubMed
n/an/a 0.75n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of monkey plasma renin


J Med Chem 34: 1935-43 (1991)


Article DOI: 10.1021/jm00111a002
BindingDB Entry DOI: 10.7270/Q2NG4R73
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006202
PNG
(3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of monkey renin.


J Med Chem 35: 2562-72 (1992)


Article DOI: 10.1021/jm00092a006
BindingDB Entry DOI: 10.7270/Q2ZK5H8V
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006202
PNG
(3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
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n/an/a 2.30n/an/an/an/a7.7n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against renin in monkey plasma at pH 7.7


J Med Chem 35: 1735-46 (1992)


Article DOI: 10.1021/jm00088a007
BindingDB Entry DOI: 10.7270/Q27943MQ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006202
PNG
(3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
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n/an/a 14n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 7.4


J Med Chem 36: 449-59 (1993)


Article DOI: 10.1021/jm00056a005
BindingDB Entry DOI: 10.7270/Q20K27M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006202
PNG
(3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-...)
Show SMILES COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
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Article
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n/an/a 14n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human plasma renin at pH 7.4


J Med Chem 33: 1962-9 (1990)


Article DOI: 10.1021/jm00169a024
BindingDB Entry DOI: 10.7270/Q2KW5GN2
More data for this
Ligand-Target Pair