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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50387284'   
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))
BDBM50387284
PNG
(CHEMBL2048570)
Show SMILES CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1C)C(=O)NCC(C)(C)C(N)=O |r|
Show InChI InChI=1S/C27H45N5O4/c1-17(2)19(24(35)30-15-26(4,5)25(29)36)12-22(33)20(28)13-31-14-23(34)32(16-27(31,6)7)21-11-9-8-10-18(21)3/h8-11,17,19-20,22,33H,12-16,28H2,1-7H3,(H2,29,36)(H,30,35)/t19-,20-,22-/m0/s1
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Article
PubMed
n/an/a 1.70n/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
3D
3D Structure (docked)
Renin


(Macaca fascicularis)
BDBM50387284
PNG
(CHEMBL2048570)
Show SMILES CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1C)C(=O)NCC(C)(C)C(N)=O |r|
Show InChI InChI=1S/C27H45N5O4/c1-17(2)19(24(35)30-15-26(4,5)25(29)36)12-22(33)20(28)13-31-14-23(34)32(16-27(31,6)7)21-11-9-8-10-18(21)3/h8-11,17,19-20,22,33H,12-16,28H2,1-7H3,(H2,29,36)(H,30,35)/t19-,20-,22-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 24n/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