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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50192757'   
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))
BDBM50192757
PNG
(CHEMBL3914727)
Show SMILES COc1cc(nc(C)n1)N1Cc2cn(nc2[C@H]1C(C)C)-c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C21H25N5O3S/c1-13(2)21-20-15(11-25(21)18-10-19(29-4)23-14(3)22-18)12-26(24-20)16-7-6-8-17(9-16)30(5,27)28/h6-10,12-13,21H,11H2,1-5H3/t21-/s2
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MMDB

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n/an/a 6.62E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair