BDBM50056522 6-{[(4-Benzenesulfinyl-3-trifluoromethyl-phenyl)-prop-2-ynyl-amino]-methyl}-2-methyl-3H-quinazolin-4-one::CHEMBL161450

SMILES: Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)c3ccccc3)cc2c(=O)[nH]1

InChI Key: InChIKey=CUPDTZVKFIMRRN-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 = 50056522   

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))	BDBM50056522 (6-{[(4-Benzenesulfinyl-3-trifluoromethyl-phenyl)-p...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H20F3N3O2S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)35(34)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)	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	110	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))	BDBM50056522 (6-{[(4-Benzenesulfinyl-3-trifluoromethyl-phenyl)-p...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H20F3N3O2S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)35(34)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)	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	150	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))	BDBM50056522 (6-{[(4-Benzenesulfinyl-3-trifluoromethyl-phenyl)-p...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H20F3N3O2S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)35(34)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)	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	150	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