BDBM50022232 2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-ethynyl-amino]-benzoylamino}-5-oxo-pentanoic acid anion

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

InChI Key: InChIKey=SNCKXYAIQODZOE-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 = 50022232   

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))	BDBM50022232 (2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...) Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG 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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50022232 (2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...) Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	640	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)	BDBM50022232 (2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...) Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.90E+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 (TS) (Lactobacillus casei)	BDBM50022232 (2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-et...) Show SMILES Nc1nc2ccc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC=O)C([O-])=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C23H21N5O5/c1-2-28(13-14-5-10-18-17(12-14)21(31)27-23(24)26-18)16-8-6-15(7-9-16)20(30)25-19(22(32)33)4-3-11-29/h1,5-12,19H,3-4,13H2,(H,25,30)(H,32,33)(H3,24,26,27,31)/p-1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	21	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