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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A2' and Ligand = 'BDBM50269354'   
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))
BDBM50269354
PNG
(CHEMBL1335197)
Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1
Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+
PDB
MMDB

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KEGG

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 700n/an/an/an/an/an/a



Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay


Bioorg Med Chem Lett 27: 3683-3687 (2017)


Article DOI: 10.1016/j.bmcl.2017.07.010
BindingDB Entry DOI: 10.7270/Q2B56N85
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50269354
PNG
(CHEMBL1335197)
Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1
Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in HEK293 cells using fluorogenic 3-cyano-7-ethoxycoumarin as substrate preincubated for 30 mins followed by sub...


Bioorg Med Chem Lett 27: 3683-3687 (2017)


Article DOI: 10.1016/j.bmcl.2017.07.010
BindingDB Entry DOI: 10.7270/Q2B56N85
More data for this
Ligand-Target Pair