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BDBM50081878 CHEMBL3422353

SMILES: COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(Cl)cc2)c(O)c1=O

InChI Key: InChIKey=AXFINLVJAUOKRP-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 = 50081878   
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))
BDBM50081878
PNG
(CHEMBL3422353)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(Cl)cc2)c(O)c1=O
Show InChI InChI=1S/C22H17ClO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-4-6-12(23)7-5-11/h4-10,25H,1-3H3
PDB
MMDB

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Article
PubMed
n/an/a 83n/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))
BDBM50081878
PNG
(CHEMBL3422353)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(Cl)cc2)c(O)c1=O
Show InChI InChI=1S/C22H17ClO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-4-6-12(23)7-5-11/h4-10,25H,1-3H3
PDB

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UniProtKB/TrEMBL

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 27n/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))
BDBM50081878
PNG
(CHEMBL3422353)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(Cl)cc2)c(O)c1=O
Show InChI InChI=1S/C22H17ClO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-4-6-12(23)7-5-11/h4-10,25H,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5n/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