BDBM50014495 (S)-2-(4-(((2-methoxy-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)(prop-2-ynyl)amino)benzamido)pentanedioic acid::2-{4-[(2-Methoxy-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL265098

SMILES: COc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=AJJBCKYMURNWIQ-FQEVSTJZSA-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 = 50014495   

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))	BDBM50014495 ((S)-2-(4-(((2-methoxy-4-oxo-3,4-dihydroquinazolin-...) Show SMILES COc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O7/c1-3-12-29(14-15-4-9-19-18(13-15)23(33)28-25(27-19)36-2)17-7-5-16(6-8-17)22(32)26-20(24(34)35)10-11-21(30)31/h1,4-9,13,20H,10-12,14H2,2H3,(H,26,32)(H,30,31)(H,34,35)(H,27,28,33)/t20-/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 Patents Similars	Article PubMed	n/a	n/a	68	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)	BDBM50014495 ((S)-2-(4-(((2-methoxy-4-oxo-3,4-dihydroquinazolin-...) Show SMILES COc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O7/c1-3-12-29(14-15-4-9-19-18(13-15)23(33)28-25(27-19)36-2)17-7-5-16(6-8-17)22(32)26-20(24(34)35)10-11-21(30)31/h1,4-9,13,20H,10-12,14H2,2H3,(H,26,32)(H,30,31)(H,34,35)(H,27,28,33)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined				J Med Chem 33: 3067-71 (1990) BindingDB Entry DOI: 10.7270/Q2V40T5X
					More data for this Ligand-Target Pair