BDBM50420701 CHEMBL2087461

SMILES: OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F

InChI Key: InChIKey=RWZBARRAYNKEQD-UHFFFAOYSA-N

Data: 8 IC50  2 EC50

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 10 hits for monomerid = 50420701   

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
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50420701 (CHEMBL2087461) Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)	PDB MMDB 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	12	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of MEK1 (unknown origin) by HTRF assay				Bioorg Med Chem Lett 24: 4714-23 (2014) Article DOI: 10.1016/j.bmcl.2014.08.008 BindingDB Entry DOI: 10.7270/Q20866WS
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50420701 (CHEMBL2087461) Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 24: 4714-23 (2014) Article DOI: 10.1016/j.bmcl.2014.08.008 BindingDB Entry DOI: 10.7270/Q20866WS
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50420701 (CHEMBL2087461) Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 24: 4714-23 (2014) Article DOI: 10.1016/j.bmcl.2014.08.008 BindingDB Entry DOI: 10.7270/Q20866WS
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50420701 (CHEMBL2087461) Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)	PDB MMDB 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	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using testosterone substrate				Bioorg Med Chem Lett 24: 4714-23 (2014) Article DOI: 10.1016/j.bmcl.2014.08.008 BindingDB Entry DOI: 10.7270/Q20866WS
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50420701 (CHEMBL2087461) Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)	PDB MMDB 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	n/a	n/a	0.900	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs by immunoblotting method				J Med Chem 55: 4594-604 (2012) Article DOI: 10.1021/jm2017094 BindingDB Entry DOI: 10.7270/Q2BP043M
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50420701 (CHEMBL2087461) Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)	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	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				Bioorg Med Chem Lett 24: 4714-23 (2014) Article DOI: 10.1016/j.bmcl.2014.08.008 BindingDB Entry DOI: 10.7270/Q20866WS
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50420701 (CHEMBL2087461) Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)	PDB MMDB 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	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 24: 4714-23 (2014) Article DOI: 10.1016/j.bmcl.2014.08.008 BindingDB Entry DOI: 10.7270/Q20866WS
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50420701 (CHEMBL2087461) Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)	PDB MMDB 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	15	n/a	n/a	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay				J Med Chem 55: 4594-604 (2012) Article DOI: 10.1021/jm2017094 BindingDB Entry DOI: 10.7270/Q2BP043M
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50420701 (CHEMBL2087461) Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)	PDB MMDB 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	n/a	n/a	0.600	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 hrs by immunoblotting method				J Med Chem 55: 4594-604 (2012) Article DOI: 10.1021/jm2017094 BindingDB Entry DOI: 10.7270/Q2BP043M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50420701 (CHEMBL2087461) Show SMILES OCCONC(=O)c1ccc2cnsc2c1Nc1ccc(I)cc1F Show InChI InChI=1S/C16H13FIN3O3S/c17-12-7-10(18)2-4-13(12)20-14-11(16(23)21-24-6-5-22)3-1-9-8-19-25-15(9)14/h1-4,7-8,20,22H,5-6H2,(H,21,23)	PDB MMDB 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	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam substrate				Bioorg Med Chem Lett 24: 4714-23 (2014) Article DOI: 10.1016/j.bmcl.2014.08.008 BindingDB Entry DOI: 10.7270/Q20866WS
					More data for this Ligand-Target Pair