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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50014136'   
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))
BDBM50014136
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-[1,4]diazonan-1-y...)
Show SMILES CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C36H48N6O5/c1-3-24(2)22-39-34(45)29(21-26-23-38-28-15-8-7-14-27(26)28)41-35(46)31(16-9-10-19-37)42-33(44)18-11-17-32(43)40-30(36(42)47)20-25-12-5-4-6-13-25/h4-8,12-15,23-24,29-31,38H,3,9-11,16-22,37H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/t24?,29-,30-,31-/m0/s1
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Similars

Article
PubMed
n/an/a 860n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50014136
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-[1,4]diazonan-1-y...)
Show SMILES CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C36H48N6O5/c1-3-24(2)22-39-34(45)29(21-26-23-38-28-15-8-7-14-27(26)28)41-35(46)31(16-9-10-19-37)42-33(44)18-11-17-32(43)40-30(36(42)47)20-25-12-5-4-6-13-25/h4-8,12-15,23-24,29-31,38H,3,9-11,16-22,37H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/t24?,29-,30-,31-/m0/s1
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PC cid
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Similars

Article
PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Porcine renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair