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BDBM50081876 CHEMBL3422351

SMILES: COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1Cl

InChI Key: InChIKey=FXBXEEWGGDGUOZ-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50081876   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50081876
PNG
(CHEMBL3422351)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1Cl
Show InChI InChI=1S/C22H17ClO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-12-19(24)20(25)22(29-21(12)18)11-6-4-5-7-13(11)23/h4-10,25H,1-3H3
PDB
MMDB

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B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081876
PNG
(CHEMBL3422351)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1Cl
Show InChI InChI=1S/C22H17ClO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-12-19(24)20(25)22(29-21(12)18)11-6-4-5-7-13(11)23/h4-10,25H,1-3H3
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 33n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50081876
PNG
(CHEMBL3422351)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1Cl
Show InChI InChI=1S/C22H17ClO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-12-19(24)20(25)22(29-21(12)18)11-6-4-5-7-13(11)23/h4-10,25H,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair