BDBM50026272 2-{4-[(2,4-Diamino-quinazolin-6-ylamino)-methyl]-benzoylamino}-pentanedioic acid::CHEMBL423123

SMILES: Nc1nc(N)c2cc(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1

InChI Key: InChIKey=SSPKJOYJIAOUSU-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 = 50026272   

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
Dihydrofolate reductase (Rattus norvegicus (rat))	BDBM50026272 (2-{4-[(2,4-Diamino-quinazolin-6-ylamino)-methyl]-b...) Show SMILES Nc1nc(N)c2cc(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-13(5-6-15(14)26-21(23)27-18)24-10-11-1-3-12(4-2-11)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)	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	7.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically at 340 nM				J Med Chem 28: 209-15 (1985) BindingDB Entry DOI: 10.7270/Q20C4TS5
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50026272 (2-{4-[(2,4-Diamino-quinazolin-6-ylamino)-methyl]-b...) Show SMILES Nc1nc(N)c2cc(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-13(5-6-15(14)26-21(23)27-18)24-10-11-1-3-12(4-2-11)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)	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	550	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))	BDBM50026272 (2-{4-[(2,4-Diamino-quinazolin-6-ylamino)-methyl]-b...) Show SMILES Nc1nc(N)c2cc(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-13(5-6-15(14)26-21(23)27-18)24-10-11-1-3-12(4-2-11)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)	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	8.60	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