null

SMILES: COc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC

InChI Key: InChIKey=FIEFELYFISMRLD-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50448739   

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 (Staphylococcus aureus)	BDBM50448739 (CHEMBL3128019) Show SMILES COc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC |(28.58,-28.03,;30.09,-27.71,;30.57,-26.25,;29.54,-25.1,;30.02,-23.64,;29.25,-22.31,;30.29,-21.17,;29.97,-19.66,;31.02,-18.51,;30.25,-17.17,;28.73,-17.48,;28.57,-19.02,;31.69,-21.8,;33.03,-21.03,;34.36,-21.81,;35.69,-21.03,;37.03,-21.79,;38.36,-21.02,;39.7,-21.78,;38.35,-19.47,;37.02,-18.71,;37.01,-17.17,;35.69,-19.48,;34.36,-18.72,;33.03,-19.49,;32.25,-18.14,;31.53,-23.33,;32.55,-24.47,;32.08,-25.93,;33.11,-27.07,;32.63,-28.54,)| Show InChI InChI=1S/C21H17ClN6O2S/c1-29-16-8-13-15(9-17(16)30-2)28(20(25-13)18-4-3-5-31-18)14-7-12-10(6-11(14)22)19(23)27-21(24)26-12/h3-9H,1-2H3,(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...				J Med Chem 57: 651-68 (2014) Article DOI: 10.1021/jm401204g BindingDB Entry DOI: 10.7270/Q2PN974G
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50448739 (CHEMBL3128019) Show SMILES COc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC |(28.58,-28.03,;30.09,-27.71,;30.57,-26.25,;29.54,-25.1,;30.02,-23.64,;29.25,-22.31,;30.29,-21.17,;29.97,-19.66,;31.02,-18.51,;30.25,-17.17,;28.73,-17.48,;28.57,-19.02,;31.69,-21.8,;33.03,-21.03,;34.36,-21.81,;35.69,-21.03,;37.03,-21.79,;38.36,-21.02,;39.7,-21.78,;38.35,-19.47,;37.02,-18.71,;37.01,-17.17,;35.69,-19.48,;34.36,-18.72,;33.03,-19.49,;32.25,-18.14,;31.53,-23.33,;32.55,-24.47,;32.08,-25.93,;33.11,-27.07,;32.63,-28.54,)| Show InChI InChI=1S/C21H17ClN6O2S/c1-29-16-8-13-15(9-17(16)30-2)28(20(25-13)18-4-3-5-31-18)14-7-12-10(6-11(14)22)19(23)27-21(24)26-12/h3-9H,1-2H3,(H4,23,24,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in p...				J Med Chem 57: 651-68 (2014) Article DOI: 10.1021/jm401204g BindingDB Entry DOI: 10.7270/Q2PN974G
					More data for this Ligand-Target Pair