BDBM50081668 CHEMBL3421640

SMILES: Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12

InChI Key: InChIKey=VMOINCFERATRBF-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 = 50081668   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50081668 (CHEMBL3421640) Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 Show InChI InChI=1S/C30H32FNO10.ClH/c1-35-21-7-8-22(36-2)26-25(21)23(37-3)16-20-27(34)30(28(42-29(20)26)18-5-4-6-19(31)15-18)41-14-12-39-10-9-38-11-13-40-24(33)17-32;/h4-8,15-16H,9-14,17,32H2,1-3H3;1H	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50081668 (CHEMBL3421640) Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 Show InChI InChI=1S/C30H32FNO10.ClH/c1-35-21-7-8-22(36-2)26-25(21)23(37-3)16-20-27(34)30(28(42-29(20)26)18-5-4-6-19(31)15-18)41-14-12-39-10-9-38-11-13-40-24(33)17-32;/h4-8,15-16H,9-14,17,32H2,1-3H3;1H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/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
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50081668 (CHEMBL3421640) Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 Show InChI InChI=1S/C30H32FNO10.ClH/c1-35-21-7-8-22(36-2)26-25(21)23(37-3)16-20-27(34)30(28(42-29(20)26)18-5-4-6-19(31)15-18)41-14-12-39-10-9-38-11-13-40-24(33)17-32;/h4-8,15-16H,9-14,17,32H2,1-3H3;1H	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/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