BDBM50180841 CHEMBL3819606

SMILES: CC1=CSC(OCC(F)(F)F)(c2noc(=O)n12)c1ccccc1

InChI Key: InChIKey=VSXVLXGKPWRIGL-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50180841   

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))	BDBM50180841 (CHEMBL3819606) Show SMILES CC1=CSC(OCC(F)(F)F)(c2noc(=O)n12)c1ccccc1 |t:1| Show InChI InChI=1S/C14H11F3N2O3S/c1-9-7-23-14(21-8-13(15,16)17,10-5-3-2-4-6-10)11-18-22-12(20)19(9)11/h2-7H,8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50180841 (CHEMBL3819606) Show SMILES CC1=CSC(OCC(F)(F)F)(c2noc(=O)n12)c1ccccc1 |t:1| Show InChI InChI=1S/C14H11F3N2O3S/c1-9-7-23-14(21-8-13(15,16)17,10-5-3-2-4-6-10)11-18-22-12(20)19(9)11/h2-7H,8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 20 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50180841 (CHEMBL3819606) Show SMILES CC1=CSC(OCC(F)(F)F)(c2noc(=O)n12)c1ccccc1 |t:1| Show InChI InChI=1S/C14H11F3N2O3S/c1-9-7-23-14(21-8-13(15,16)17,10-5-3-2-4-6-10)11-18-22-12(20)19(9)11/h2-7H,8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 5 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50180841 (CHEMBL3819606) Show SMILES CC1=CSC(OCC(F)(F)F)(c2noc(=O)n12)c1ccccc1 |t:1| Show InChI InChI=1S/C14H11F3N2O3S/c1-9-7-23-14(21-8-13(15,16)17,10-5-3-2-4-6-10)11-18-22-12(20)19(9)11/h2-7H,8H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.65E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50180841 (CHEMBL3819606) Show SMILES CC1=CSC(OCC(F)(F)F)(c2noc(=O)n12)c1ccccc1 |t:1| Show InChI InChI=1S/C14H11F3N2O3S/c1-9-7-23-14(21-8-13(15,16)17,10-5-3-2-4-6-10)11-18-22-12(20)19(9)11/h2-7H,8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 4 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50180841 (CHEMBL3819606) Show SMILES CC1=CSC(OCC(F)(F)F)(c2noc(=O)n12)c1ccccc1 |t:1| Show InChI InChI=1S/C14H11F3N2O3S/c1-9-7-23-14(21-8-13(15,16)17,10-5-3-2-4-6-10)11-18-22-12(20)19(9)11/h2-7H,8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair