BDBM50081667 CHEMBL3422357

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

InChI Key: InChIKey=JLVSJLHJNBCTTB-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 = 50081667   

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))	BDBM50081667 (CHEMBL3422357) Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 Show InChI InChI=1S/C28H28FNO9.ClH/c1-33-19-7-8-20(34-2)24-23(19)21(35-3)14-18-25(32)28(38-12-10-36-9-11-37-22(31)15-30)26(39-27(18)24)16-5-4-6-17(29)13-16;/h4-8,13-14H,9-12,15,30H2,1-3H3;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	70	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))	BDBM50081667 (CHEMBL3422357) Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 Show InChI InChI=1S/C28H28FNO9.ClH/c1-33-19-7-8-20(34-2)24-23(19)21(35-3)14-18-25(32)28(38-12-10-36-9-11-37-22(31)15-30)26(39-27(18)24)16-5-4-6-17(29)13-16;/h4-8,13-14H,9-12,15,30H2,1-3H3;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	37	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))	BDBM50081667 (CHEMBL3422357) Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 Show InChI InChI=1S/C28H28FNO9.ClH/c1-33-19-7-8-20(34-2)24-23(19)21(35-3)14-18-25(32)28(38-12-10-36-9-11-37-22(31)15-30)26(39-27(18)24)16-5-4-6-17(29)13-16;/h4-8,13-14H,9-12,15,30H2,1-3H3;1H	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	122	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