BDBM50014488 (S)-2-(4-(((2-(acetamidomethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)(prop-2-ynyl)amino)benzamido)pentanedioic acid::2-(4-{[2-(Acetylamino-methyl)-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl]-prop-2-ynyl-amino}-benzoylamino)-pentanedioic acid::CHEMBL105726

SMILES: CC(=O)NCc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=RKVCRYISJQHHBH-QFIPXVFZSA-N

Data: 2 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 2 hits for monomerid = 50014488   

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))	BDBM50014488 ((S)-2-(4-(((2-(acetamidomethyl)-4-oxo-3,4-dihydroq...) Show SMILES CC(=O)NCc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C27H27N5O7/c1-3-12-32(15-17-4-9-21-20(13-17)26(37)31-23(29-21)14-28-16(2)33)19-7-5-18(6-8-19)25(36)30-22(27(38)39)10-11-24(34)35/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,28,33)(H,30,36)(H,34,35)(H,38,39)(H,29,31,37)/t22-/m0/s1	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	n/a	n/a	479	n/a	n/a	n/a	n/a	n/a	n/a
Meerut Institute of Engineering and Technology Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase				Eur J Med Chem 45: 1560-71 (2010) Article DOI: 10.1016/j.ejmech.2009.12.065 BindingDB Entry DOI: 10.7270/Q2D50P61
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50014488 ((S)-2-(4-(((2-(acetamidomethyl)-4-oxo-3,4-dihydroq...) Show SMILES CC(=O)NCc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C27H27N5O7/c1-3-12-32(15-17-4-9-21-20(13-17)26(37)31-23(29-21)14-28-16(2)33)19-7-5-18(6-8-19)25(36)30-22(27(38)39)10-11-24(34)35/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,28,33)(H,30,36)(H,34,35)(H,38,39)(H,29,31,37)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Mereside Curated by ChEMBL					Assay Description Concentration required for in vitro inhibition of thymidylate synthase				J Med Chem 33: 3060-7 (1990) BindingDB Entry DOI: 10.7270/Q2ZW1JWX
					More data for this Ligand-Target Pair