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BDBM50440019 CHEMBL2425654

SMILES: O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1nnc2ccccc12

InChI Key: InChIKey=KFIDJSXUJCJHQB-HAQNSBGRSA-N

Data: 1 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50440019   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50440019
PNG
(CHEMBL2425654)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1nnc2ccccc12 |r,wU:4.7,wD:1.0,(2.77,-16.29,;4.12,-17.05,;4.13,-18.6,;5.48,-19.36,;6.8,-18.58,;6.79,-17.04,;5.47,-16.28,;8.15,-19.35,;9.49,-18.57,;9.49,-17.03,;10.83,-16.26,;12.15,-17.02,;12.16,-18.57,;10.83,-19.34,;13.49,-19.34,;14.91,-18.78,;15.89,-19.97,;15.06,-21.27,;15.46,-22.75,;14.39,-23.83,;12.88,-23.42,;12.49,-21.97,;13.58,-20.87,)|
Show InChI InChI=1S/C16H18N6O/c23-12-7-5-11(6-8-12)18-16-17-10-9-15(19-16)22-14-4-2-1-3-13(14)20-21-22/h1-4,9-12,23H,5-8H2,(H,17,18,19)/t11-,12-
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.80n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair