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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1B1' and Ligand = 'BDBM23414'   
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 1B1


(Homo sapiens (Human))
BDBM23414
PNG
(5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chr...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
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Article
PubMed
16n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23414
PNG
(5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chr...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
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Article
PubMed
16n/an/an/an/an/an/an/an/a



Laboratory of Medicinal Chemistry, Endocrinology and Nephrology Unit, CHU de Québec - Research Center, Québec, Québec, Canada; Department of Molecular Medicine, Faculty of Medicine, Université Laval,

Curated by ChEMBL




Eur J Med Chem 135: 296-306 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.042
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23414
PNG
(5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chr...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
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Article
PubMed
n/an/a 29n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 by EROD assay


Bioorg Med Chem 18: 6310-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.020
BindingDB Entry DOI: 10.7270/Q2GB248D
More data for this
Ligand-Target Pair