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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A1' and Ligand = 'BDBM50432677'   
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 1A1


(Homo sapiens (Human))
BDBM50432677
PNG
(CHEMBL2347756)
Show SMILES O=c1cc(oc2c3C=CCOc3ccc12)-c1ccccc1 |c:7|
Show InChI InChI=1S/C18H12O3/c19-15-11-17(12-5-2-1-3-6-12)21-18-13(15)8-9-16-14(18)7-4-10-20-16/h1-9,11H,10H2
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CHEMBL
PC cid
PC sid
UniChem
PubMed
270n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50432677
PNG
(CHEMBL2347756)
Show SMILES O=c1cc(oc2c3C=CCOc3ccc12)-c1ccccc1 |c:7|
Show InChI InChI=1S/C18H12O3/c19-15-11-17(12-5-2-1-3-6-12)21-18-13(15)8-9-16-14(18)7-4-10-20-16/h1-9,11H,10H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 270n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)


Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W
More data for this
Ligand-Target Pair