BDBM50022233 4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-ethynyl-amino]-benzoylamino}-4-carboxy-butyrylamino)-4-carboxy-butyric acid anion

SMILES: Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=CUZJGZKZBQUBIR-UHFFFAOYSA-M

Data: 4 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 4 hits for monomerid = 50022233   

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 (TS) (Lactobacillus casei)	BDBM50022233 (4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...) Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50022233 (4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...) Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase of Streptococcus faecium				J Med Chem 29: 1754-60 (1986) BindingDB Entry DOI: 10.7270/Q2K074VD
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50022233 (4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...) Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.60E+3	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 (Homo sapiens (Human))	BDBM50022233 (4-(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)...) Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(=O)NC(CCC([O-])=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C28H28N6O9/c1-2-34(14-15-3-8-19-18(13-15)25(40)33-28(29)32-19)17-6-4-16(5-7-17)24(39)30-20(9-11-22(35)36)26(41)31-21(27(42)43)10-12-23(37)38/h1,3-8,13,20-21H,9-12,14H2,(H,30,39)(H,31,41)(H,35,36)(H,37,38)(H,42,43)(H3,29,32,33,40)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase of Streptococcus faecium				J Med Chem 29: 1754-60 (1986) BindingDB Entry DOI: 10.7270/Q2K074VD
					More data for this Ligand-Target Pair