BDBM50056517 2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-3-trifluoromethyl-phenyl]-amino}-methyl)-3H-quinazolin-4-one::CHEMBL159144

SMILES: Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1

InChI Key: InChIKey=RFSCITKGZPCVNC-UHFFFAOYSA-N

Data: 3 KI

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 = 50056517   

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
Thymidylate synthase (Homo sapiens (Human))	BDBM50056517 (2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-3...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C27H22F3N3O3S/c1-4-13-33(16-19-9-11-23-21(14-19)26(34)32-18(3)31-23)20-10-12-25(22(15-20)27(28,29)30)37(35,36)24-8-6-5-7-17(24)2/h1,5-12,14-15H,13,16H2,2-3H3,(H,31,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity against recombinant thymidylate synthase in E. coli				J Med Chem 40: 677-83 (1997) Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50056517 (2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-3...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C27H22F3N3O3S/c1-4-13-33(16-19-9-11-23-21(14-19)26(34)32-18(3)31-23)20-10-12-25(22(15-20)27(28,29)30)37(35,36)24-8-6-5-7-17(24)2/h1,5-12,14-15H,13,16H2,2-3H3,(H,31,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity against recombinant human thymidylate synthase				J Med Chem 40: 677-83 (1997) Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50056517 (2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-3...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C27H22F3N3O3S/c1-4-13-33(16-19-9-11-23-21(14-19)26(34)32-18(3)31-23)20-10-12-25(22(15-20)27(28,29)30)37(35,36)24-8-6-5-7-17(24)2/h1,5-12,14-15H,13,16H2,2-3H3,(H,31,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity against recombinant thymidylate synthase in E. coli				J Med Chem 40: 677-83 (1997) Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810
					More data for this Ligand-Target Pair