BDBM50022236 (S)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-but-2-ynyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL48619

SMILES: CC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=ORPRCRXYBFNNIJ-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 = 50022236   

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 (Lactobacillus casei)	BDBM50022236 ((S)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-...) Show SMILES CC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H25N5O6/c1-2-3-12-30(14-15-4-9-19-18(13-15)23(34)29-25(26)28-19)17-7-5-16(6-8-17)22(33)27-20(24(35)36)10-11-21(31)32/h4-9,13,20H,10-12,14H2,1H3,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase of Lactobacillus casei				J Med Chem 29: 1754-60 (1986) BindingDB Entry DOI: 10.7270/Q2K074VD
					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM50022236 ((S)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-...) Show SMILES CC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H25N5O6/c1-2-3-12-30(14-15-4-9-19-18(13-15)23(34)29-25(26)28-19)17-7-5-16(6-8-17)22(33)27-20(24(35)36)10-11-21(31)32/h4-9,13,20H,10-12,14H2,1H3,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase of Lactobacillus casei				J Med Chem 29: 1754-60 (1986) BindingDB Entry DOI: 10.7270/Q2K074VD
					More data for this Ligand-Target Pair