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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50451321'   
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))
BDBM50451321
PNG
(CHEMBL4211388)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CCCNC)C(O)(CCCNC(=O)OC)c1cccc(Cl)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C20H21N3OS/c1-15-14-25-20-18(17-9-6-10-23(17)19(15)20)21-24-12-11-22(2)13-16-7-4-3-5-8-16/h3-10,14H,11-13H2,1-2H3/b21-18-
PDB
MMDB

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PC sid
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Article
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...


Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50451321
PNG
(CHEMBL4211388)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CCCNC)C(O)(CCCNC(=O)OC)c1cccc(Cl)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C20H21N3OS/c1-15-14-25-20-18(17-9-6-10-23(17)19(15)20)21-24-12-11-22(2)13-16-7-4-3-5-8-16/h3-10,14H,11-13H2,1-2H3/b21-18-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay


Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair