BDBM50017872 2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid::2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL343140

SMILES: CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Key: InChIKey=ZRFBRXIIMGWDFH-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50017872   

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 (Mus musculus)	BDBM50017872 (2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-me...) Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H23N5O6/c1-27(11-12-2-7-16-15(10-12)20(31)26-22(23)25-16)14-5-3-13(4-6-14)19(30)24-17(21(32)33)8-9-18(28)29/h2-7,10,17H,8-9,11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)	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	360	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM				J Med Chem 32: 847-52 (1989) BindingDB Entry DOI: 10.7270/Q2BP01SB
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50017872 (2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-me...) Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H23N5O6/c1-27(11-12-2-7-16-15(10-12)20(31)26-22(23)25-16)14-5-3-13(4-6-14)19(30)24-17(21(32)33)8-9-18(28)29/h2-7,10,17H,8-9,11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)	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	130	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of South Carolina Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells				J Med Chem 31: 449-54 (1988) BindingDB Entry DOI: 10.7270/Q2DF6SD0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50017872 (2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-me...) Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C22H23N5O6/c1-27(11-12-2-7-16-15(10-12)20(31)26-22(23)25-16)14-5-3-13(4-6-14)19(30)24-17(21(32)33)8-9-18(28)29/h2-7,10,17H,8-9,11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of South Carolina Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells				J Med Chem 31: 449-54 (1988) BindingDB Entry DOI: 10.7270/Q2DF6SD0
					More data for this Ligand-Target Pair