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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50387257'   
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))
BDBM50387257
PNG
(CHEMBL2048706)
Show SMILES CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1cc(F)ccc1Cl)C(C)C |r|
Show InChI InChI=1S/C26H42ClFN4O3/c1-7-17(4)12-30-25(35)19(16(2)3)11-23(33)21(29)13-31-14-24(34)32(15-26(31,5)6)22-10-18(28)8-9-20(22)27/h8-10,16-17,19,21,23,33H,7,11-15,29H2,1-6H3,(H,30,35)/t17-,19-,21-,23-/m0/s1
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PC cid
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Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human purified renin


Bioorg Med Chem Lett 22: 4561-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.092
BindingDB Entry DOI: 10.7270/Q2BK1DD9
More data for this
Ligand-Target Pair
Renin


(Macaca fascicularis)
BDBM50387257
PNG
(CHEMBL2048706)
Show SMILES CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1cc(F)ccc1Cl)C(C)C |r|
Show InChI InChI=1S/C26H42ClFN4O3/c1-7-17(4)12-30-25(35)19(16(2)3)11-23(33)21(29)13-31-14-24(34)32(15-26(31,5)6)22-10-18(28)8-9-20(22)27/h8-10,16-17,19,21,23,33H,7,11-15,29H2,1-6H3,(H,30,35)/t17-,19-,21-,23-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in cynomolgus monkey plasma


Bioorg Med Chem Lett 22: 4561-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.092
BindingDB Entry DOI: 10.7270/Q2BK1DD9
More data for this
Ligand-Target Pair