BDBM50180846 CHEMBL211204

SMILES: CCOC1(SC=C(C)n2c1noc2=O)c1ccc(Br)cc1

InChI Key: InChIKey=XCFCFGDFIJDQNG-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 = 50180846   

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))	BDBM50180846 (CHEMBL211204) Show SMILES CCOC1(SC=C(C)n2c1noc2=O)c1ccc(Br)cc1 |t:5| Show InChI InChI=1S/C14H13BrN2O3S/c1-3-19-14(10-4-6-11(15)7-5-10)12-16-20-13(18)17(12)9(2)8-21-14/h4-8H,3H2,1-2H3	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.90E+3	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))	BDBM50180846 (CHEMBL211204) Show SMILES CCOC1(SC=C(C)n2c1noc2=O)c1ccc(Br)cc1 |t:5| Show InChI InChI=1S/C14H13BrN2O3S/c1-3-19-14(10-4-6-11(15)7-5-10)12-16-20-13(18)17(12)9(2)8-21-14/h4-8H,3H2,1-2H3	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))	BDBM50180846 (CHEMBL211204) Show SMILES CCOC1(SC=C(C)n2c1noc2=O)c1ccc(Br)cc1 |t:5| Show InChI InChI=1S/C14H13BrN2O3S/c1-3-19-14(10-4-6-11(15)7-5-10)12-16-20-13(18)17(12)9(2)8-21-14/h4-8H,3H2,1-2H3	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	1.92E+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))	BDBM50180846 (CHEMBL211204) Show SMILES CCOC1(SC=C(C)n2c1noc2=O)c1ccc(Br)cc1 |t:5| Show InChI InChI=1S/C14H13BrN2O3S/c1-3-19-14(10-4-6-11(15)7-5-10)12-16-20-13(18)17(12)9(2)8-21-14/h4-8H,3H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.10E+3	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))	BDBM50180846 (CHEMBL211204) Show SMILES CCOC1(SC=C(C)n2c1noc2=O)c1ccc(Br)cc1 |t:5| Show InChI InChI=1S/C14H13BrN2O3S/c1-3-19-14(10-4-6-11(15)7-5-10)12-16-20-13(18)17(12)9(2)8-21-14/h4-8H,3H2,1-2H3	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))	BDBM50180846 (CHEMBL211204) Show SMILES CCOC1(SC=C(C)n2c1noc2=O)c1ccc(Br)cc1 |t:5| Show InChI InChI=1S/C14H13BrN2O3S/c1-3-19-14(10-4-6-11(15)7-5-10)12-16-20-13(18)17(12)9(2)8-21-14/h4-8H,3H2,1-2H3	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	1.80E+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