BDBM50503766 CHEMBL4470607

SMILES: CC(=O)S[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1

InChI Key: InChIKey=FUWOOYFXEWDHNG-IYBDPMFKSA-N

Data: 2 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 2 hits for monomerid = 50503766   

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 1A (Homo sapiens (Human))	BDBM50503766 (CHEMBL4470607) Show SMILES CC(=O)S[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:7.10,4.3,(19.82,-3.5,;18.48,-4.26,;18.47,-5.8,;17.15,-3.48,;15.81,-4.24,;15.79,-5.78,;14.46,-6.54,;13.14,-5.76,;13.14,-4.22,;14.48,-3.46,;11.8,-6.52,;11.8,-8.07,;10.46,-8.84,;10.45,-10.38,;9.13,-8.07,;7.79,-8.84,;6.46,-8.07,;6.46,-6.53,;5.14,-5.77,;5.12,-4.24,;6.45,-3.46,;7.79,-4.22,;7.79,-5.76,;9.13,-6.52,;10.46,-5.74,)| Show InChI InChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3/t15-,16+	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503766 (CHEMBL4470607) Show SMILES CC(=O)S[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:7.10,4.3,(19.82,-3.5,;18.48,-4.26,;18.47,-5.8,;17.15,-3.48,;15.81,-4.24,;15.79,-5.78,;14.46,-6.54,;13.14,-5.76,;13.14,-4.22,;14.48,-3.46,;11.8,-6.52,;11.8,-8.07,;10.46,-8.84,;10.45,-10.38,;9.13,-8.07,;7.79,-8.84,;6.46,-8.07,;6.46,-6.53,;5.14,-5.77,;5.12,-4.24,;6.45,-3.46,;7.79,-4.22,;7.79,-5.76,;9.13,-6.52,;10.46,-5.74,)| Show InChI InChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3/t15-,16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045
					More data for this Ligand-Target Pair