Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' and Ligand = 'BDBM50027971'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dihydrofolate reductase (Escherichia coli)	BDBM50027971 (4-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(O)=O)c1Br Show InChI InChI=1S/C16H19BrN4O4/c1-24-11-6-9(5-10-8-20-16(19)21-15(10)18)7-12(14(11)17)25-4-2-3-13(22)23/h6-8H,2-5H2,1H3,(H,22,23)(H4,18,19,20,21)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uniroyal Chemical Co., Inc. Curated by ChEMBL					Assay Description Inhibition constant against binding of Escherichia coli dihydrofolate reductase				J Med Chem 31: 1396-406 (1988) BindingDB Entry DOI: 10.7270/Q2P55QQJ
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50027971 (4-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(O)=O)c1Br Show InChI InChI=1S/C16H19BrN4O4/c1-24-11-6-9(5-10-8-20-16(19)21-15(10)18)7-12(14(11)17)25-4-2-3-13(22)23/h6-8H,2-5H2,1H3,(H,22,23)(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition constant of compound against L. casei Dihydrofolate reductase				J Med Chem 27: 1672-6 (1985) BindingDB Entry DOI: 10.7270/Q2G73CQG
					More data for this Ligand-Target Pair