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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A' and Ligand = 'BDBM50167281'   
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 1A


(Homo sapiens (Human))
BDBM50167281
PNG
(CHEMBL3799796)
Show SMILES Cc1nc2n(C)cnc2cc1-n1c2cn[nH]c2c2cc(F)ccc12 |(-2.81,-3.87,;-1.69,-4.39,;-1.56,-5.95,;-.15,-6.58,;.31,-8.04,;-.43,-9.03,;1.85,-8.06,;2.33,-6.62,;1.11,-5.7,;.98,-4.16,;-.44,-3.51,;-.45,-1.97,;.76,-1.05,;2.33,-1.05,;2.8,.38,;1.54,1.31,;.31,.38,;-1.24,.38,;-2.28,1.57,;-3.78,1.21,;-4.58,2.15,;-4.28,,;-3.23,-1.4,;-1.71,-1.05,)|
Show InChI InChI=1S/C17H13FN6/c1-9-14(6-12-17(21-9)23(2)8-19-12)24-13-4-3-10(18)5-11(13)16-15(24)7-20-22-16/h3-8H,1-2H3,(H,20,22)
PDB
MMDB

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Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in Escherichia coli DH5alpha


Bioorg Med Chem Lett 26: 2779-2783 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.072
BindingDB Entry DOI: 10.7270/Q29P33K9
More data for this
Ligand-Target Pair