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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A2' and Ligand = 'BDBM50536194'   
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 1A2


(Homo sapiens (Human))
BDBM50536194
PNG
(CHEMBL4569641)
Show SMILES C(C1CCN(CC1)c1cc(nc(n1)-c1ccncc1)-c1cccnc1)N1CCOCC1
Show InChI InChI=1S/C24H28N6O/c1-2-21(17-26-7-1)22-16-23(28-24(27-22)20-3-8-25-9-4-20)30-10-5-19(6-11-30)18-29-12-14-31-15-13-29/h1-4,7-9,16-17,19H,5-6,10-15,18H2
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Ethoxyresorufi...


J Med Chem 59: 6101-20 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00028
BindingDB Entry DOI: 10.7270/Q2H41VZX
More data for this
Ligand-Target Pair