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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50328912'   
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))
BDBM50328912
PNG
((3R,4S)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isox...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)cc2)c1 |r|
Show InChI InChI=1S/C36H37Cl2F2N3O4/c1-45-16-2-3-22-4-11-30(37)24(17-22)20-43(25-7-8-25)36(44)29-19-41-15-14-28(29)23-5-9-26(10-6-23)46-21-27-18-33(42-47-27)34-31(39)12-13-32(40)35(34)38/h4-6,9-13,17-18,25,28-29,41H,2-3,7-8,14-16,19-21H2,1H3/t28-,29+/m1/s1
PDB
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.170n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50328912
PNG
((3R,4S)-4-(4-((3-(2-chloro-3,6-difluorophenyl)isox...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)cc2)c1 |r|
Show InChI InChI=1S/C36H37Cl2F2N3O4/c1-45-16-2-3-22-4-11-30(37)24(17-22)20-43(25-7-8-25)36(44)29-19-41-15-14-28(29)23-5-9-26(10-6-23)46-21-27-18-33(42-47-27)34-31(39)12-13-32(40)35(34)38/h4-6,9-13,17-18,25,28-29,41H,2-3,7-8,14-16,19-21H2,1H3/t28-,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.60n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair