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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Monomerid = 50268380   
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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/s2
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PC cid
PC sid
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair