Compile Data Set for Download or QSAR

Found 1659 hits with Last Name = 'cunningham' and Initial = 'm'   

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 (Staphylococcus aureus)	BDBM50448761 (CHEMBL3128021 | US8835445, 22) Show SMILES Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00200	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				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448761 (CHEMBL3128021 | US8835445, 22) Show SMILES Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM131853 (US8835445, 36) Show SMILES Cc1ccc2n(c(nc2c1)-c1cccs1)-c1ccc2c(N)nc(N)nc2c1 Show InChI InChI=1S/C20H16N6S/c1-11-4-7-16-15(9-11)23-19(17-3-2-8-27-17)26(16)12-5-6-13-14(10-12)24-20(22)25-18(13)21/h2-10H,1H3,(H4,21,22,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448757 (CHEMBL3128025 | US8835445, 18) Show SMILES Cc1cc2nc(-c3cccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C21H18N6S/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448757 (CHEMBL3128025 | US8835445, 18) Show SMILES Cc1cc2nc(-c3cccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C21H18N6S/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00500	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 (Staphylococcus aureus)	BDBM50448759 (CHEMBL3128023 | US8835445, 17) Show SMILES Cc1cc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C21H18N6O/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.00700	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 (Staphylococcus aureus)	BDBM50448759 (CHEMBL3128023 | US8835445, 17) Show SMILES Cc1cc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C21H18N6O/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h3-10H,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	0.00700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448758 (CHEMBL3128024) Show SMILES Cc1cc2nc(-c3ccoc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C21H18N6O/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-10H,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00800	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 (Staphylococcus aureus)	BDBM50448743 (CHEMBL3128015) Show SMILES Cc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C |(30.8,-13.77,;31.28,-12.3,;30.26,-11.15,;30.74,-9.7,;29.97,-8.37,;31,-7.23,;30.69,-5.71,;31.73,-4.57,;30.96,-3.22,;29.45,-3.54,;29.28,-5.08,;32.41,-7.85,;33.74,-7.09,;35.08,-7.86,;36.41,-7.08,;37.74,-7.85,;39.08,-7.07,;40.42,-7.84,;39.07,-5.53,;37.73,-4.77,;37.73,-3.23,;36.41,-5.54,;35.07,-4.77,;33.74,-5.55,;32.96,-4.2,;32.25,-9.38,;33.27,-10.52,;32.79,-11.98,;33.82,-13.13,)| Show InChI InChI=1S/C21H17ClN6S/c1-10-6-15-17(7-11(10)2)28(20(25-15)18-4-3-5-29-18)16-9-14-12(8-13(16)22)19(23)27-21(24)26-14/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	0.0100	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 (Staphylococcus aureus)	BDBM50448740 (CHEMBL3128018) Show SMILES COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC |(14.61,-27.8,;16.12,-27.49,;16.6,-26.02,;15.58,-24.88,;16.06,-23.42,;15.29,-22.09,;16.32,-20.95,;16,-19.43,;17.05,-18.29,;16.28,-16.94,;14.77,-17.26,;14.6,-18.8,;17.73,-21.57,;19.06,-20.81,;20.39,-21.58,;21.73,-20.8,;23.06,-21.57,;24.4,-20.8,;25.73,-21.56,;24.39,-19.25,;23.05,-18.49,;23.04,-16.95,;21.73,-19.26,;20.39,-18.5,;19.06,-19.27,;18.28,-17.92,;17.56,-23.11,;18.58,-24.25,;18.11,-25.7,;19.14,-26.85,;18.66,-28.31,)| Show InChI InChI=1S/C20H16ClN7O2S/c1-29-15-7-12-14(8-16(15)30-2)28(18(25-12)19-24-3-4-31-19)13-6-11-9(5-10(13)21)17(22)27-20(23)26-11/h3-8H,1-2H3,(H4,22,23,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0110	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 (Staphylococcus aureus)	BDBM50448744 (CHEMBL3128014 | US8835445, 25 | US8835445, 34) Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C |(17.33,-13.36,;17.81,-11.9,;16.79,-10.75,;17.27,-9.29,;16.5,-7.97,;17.53,-6.82,;17.22,-5.31,;18.26,-4.16,;17.49,-2.82,;15.98,-3.13,;15.81,-4.67,;18.94,-7.45,;20.27,-6.69,;21.61,-7.46,;22.94,-6.68,;24.27,-7.44,;25.61,-6.67,;26.95,-7.44,;25.6,-5.12,;24.26,-4.36,;24.26,-2.82,;22.94,-5.13,;21.6,-4.37,;20.27,-5.14,;19.49,-3.8,;18.78,-8.98,;19.8,-10.12,;19.32,-11.58,;20.35,-12.72,)| Show InChI InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	0.0110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM131845 (US8835445, 23) Show SMILES COc1cc2n(c(nc2cc1CO)-c1nccs1)-c1cc2nc(N)nc(N)c2cc1Cl |(1.28,-3.4,;-.18,-3.87,;-1.33,-2.84,;-1.01,-1.34,;-2.15,-.31,;-2.15,1.23,;-3.62,1.71,;-4.52,.46,;-3.62,-.78,;-3.94,-2.29,;-2.79,-3.32,;-3.11,-4.82,;-1.97,-5.85,;-4.39,3.04,;-3.48,4.29,;-4.39,5.54,;-5.85,5.06,;-5.85,3.52,;-.82,2,;.52,1.23,;1.85,2,;3.18,1.23,;4.52,2,;5.85,1.23,;4.52,3.54,;3.18,4.31,;3.18,5.85,;1.85,3.54,;.52,4.31,;-.82,3.54,;-2.15,4.31,)| Show InChI InChI=1S/C20H16ClN7O2S/c1-30-16-7-15-13(4-9(16)8-29)25-18(19-24-2-3-31-19)28(15)14-6-12-10(5-11(14)21)17(22)27-20(23)26-12/h2-7,29H,8H2,1H3,(H4,22,23,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448744 (CHEMBL3128014 | US8835445, 25 | US8835445, 34) Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C |(17.33,-13.36,;17.81,-11.9,;16.79,-10.75,;17.27,-9.29,;16.5,-7.97,;17.53,-6.82,;17.22,-5.31,;18.26,-4.16,;17.49,-2.82,;15.98,-3.13,;15.81,-4.67,;18.94,-7.45,;20.27,-6.69,;21.61,-7.46,;22.94,-6.68,;24.27,-7.44,;25.61,-6.67,;26.95,-7.44,;25.6,-5.12,;24.26,-4.36,;24.26,-2.82,;22.94,-5.13,;21.6,-4.37,;20.27,-5.14,;19.49,-3.8,;18.78,-8.98,;19.8,-10.12,;19.32,-11.58,;20.35,-12.72,)| Show InChI InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0110	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				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448756 (CHEMBL3128026 | US8835445, 21) Show SMILES Cc1cc2nc(-c3ccsc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C21H18N6S/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-10H,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0120	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 (Staphylococcus aureus)	BDBM50448756 (CHEMBL3128026 | US8835445, 21) Show SMILES Cc1cc2nc(-c3ccsc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C21H18N6S/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-10H,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448744 (CHEMBL3128014 | US8835445, 25 | US8835445, 34) Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C |(17.33,-13.36,;17.81,-11.9,;16.79,-10.75,;17.27,-9.29,;16.5,-7.97,;17.53,-6.82,;17.22,-5.31,;18.26,-4.16,;17.49,-2.82,;15.98,-3.13,;15.81,-4.67,;18.94,-7.45,;20.27,-6.69,;21.61,-7.46,;22.94,-6.68,;24.27,-7.44,;25.61,-6.67,;26.95,-7.44,;25.6,-5.12,;24.26,-4.36,;24.26,-2.82,;22.94,-5.13,;21.6,-4.37,;20.27,-5.14,;19.49,-3.8,;18.78,-8.98,;19.8,-10.12,;19.32,-11.58,;20.35,-12.72,)| Show InChI InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448741 (CHEMBL3128017) Show SMILES COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1OC |(1.21,-27.45,;2.72,-27.14,;3.2,-25.67,;2.17,-24.52,;2.65,-23.07,;1.89,-21.74,;2.92,-20.6,;2.6,-19.08,;3.65,-17.94,;2.88,-16.59,;1.36,-16.91,;1.2,-18.45,;4.32,-21.22,;5.66,-20.46,;6.99,-21.23,;8.33,-20.45,;9.66,-21.22,;11,-20.44,;12.33,-21.21,;10.99,-18.9,;9.65,-18.14,;9.64,-16.6,;8.32,-18.91,;6.99,-18.14,;5.66,-18.92,;4.88,-17.57,;4.16,-22.75,;5.18,-23.89,;4.71,-25.35,;5.74,-26.5,;5.26,-27.96,)| Show InChI InChI=1S/C21H19N7O2S/c1-10-6-11-12(26-21(23)27-18(11)22)7-14(10)28-15-9-17(30-3)16(29-2)8-13(15)25-19(28)20-24-4-5-31-20/h4-9H,1-3H3,(H4,22,23,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0190	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 (Staphylococcus aureus)	BDBM131846 (US8835445, 24) Show SMILES COc1cc2n(c(nc2cc1CO)-c1nccs1)-c1cc2nc(N)nc(N)c2cc1C |(1.28,-3.4,;-.18,-3.87,;-1.33,-2.84,;-1.01,-1.34,;-2.15,-.31,;-2.15,1.23,;-3.62,1.71,;-4.52,.46,;-3.62,-.78,;-3.94,-2.29,;-2.79,-3.32,;-3.11,-4.82,;-1.97,-5.85,;-4.39,3.04,;-3.48,4.29,;-4.39,5.54,;-5.85,5.06,;-5.85,3.52,;-.82,2,;.52,1.23,;1.85,2,;3.18,1.23,;4.52,2,;5.85,1.23,;4.52,3.54,;3.18,4.31,;3.18,5.85,;1.85,3.54,;.52,4.31,;-.82,3.54,;-2.15,4.31,)| Show InChI InChI=1S/C21H19N7O2S/c1-10-5-12-13(26-21(23)27-18(12)22)7-15(10)28-16-8-17(30-2)11(9-29)6-14(16)25-19(28)20-24-3-4-31-20/h3-8,29H,9H2,1-2H3,(H4,22,23,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50351175 (CHEMBL1818127 | US8835445, 30) Show SMILES CCOc1ccc(cc1-c1ccc2c(N)nc(N)nc2c1)-c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, San Diego, CA 92121, United States. Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...				Bioorg Med Chem Lett 21: 5171-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.059 BindingDB Entry DOI: 10.7270/Q27H1JZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50351175 (CHEMBL1818127 | US8835445, 30) Show SMILES CCOc1ccc(cc1-c1ccc2c(N)nc(N)nc2c1)-c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB US Patent	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM131850 (US8835445, 32) Show SMILES COC(=O)c1ccc2n(c(nc2c1)-c1nccs1)-c1ccc2c(N)nc(N)nc2c1 Show InChI InChI=1S/C20H15N7O2S/c1-29-19(28)10-2-5-15-14(8-10)24-17(18-23-6-7-30-18)27(15)11-3-4-12-13(9-11)25-20(22)26-16(12)21/h2-9H,1H3,(H4,21,22,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448753 (CHEMBL3127912 | US8835445, 16) Show SMILES Cc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C22H19N7/c1-12-9-18-19(10-13(12)2)29(21(26-18)16-5-3-4-8-25-16)14-6-7-15-17(11-14)27-22(24)28-20(15)23/h3-11H,1-2H3,(H4,23,24,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.0220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448753 (CHEMBL3127912 | US8835445, 16) Show SMILES Cc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C22H19N7/c1-12-9-18-19(10-13(12)2)29(21(26-18)16-5-3-4-8-25-16)14-6-7-15-17(11-14)27-22(24)28-20(15)23/h3-11H,1-2H3,(H4,23,24,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0220	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 (Staphylococcus aureus)	BDBM50448738 (CHEMBL3127909) Show SMILES COc1cc2nc(-c3ccco3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC |(42.33,-27.62,;43.83,-27.3,;44.31,-25.84,;43.29,-24.69,;43.77,-23.23,;43,-21.91,;44.03,-20.76,;43.72,-19.25,;44.76,-18.1,;43.99,-16.76,;42.48,-17.08,;42.31,-18.62,;45.44,-21.39,;46.77,-20.63,;48.11,-21.4,;49.44,-20.62,;50.78,-21.39,;52.11,-20.61,;53.45,-21.38,;52.1,-19.06,;50.76,-18.3,;50.76,-16.76,;49.44,-19.08,;48.1,-18.31,;46.77,-19.08,;45.99,-17.74,;45.28,-22.92,;46.3,-24.06,;45.82,-25.52,;46.85,-26.67,;46.38,-28.13,)| Show InChI InChI=1S/C21H17ClN6O3/c1-29-17-8-13-15(9-18(17)30-2)28(20(25-13)16-4-3-5-31-16)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	Article PubMed	0.0240	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 (Staphylococcus aureus)	BDBM50351173 (CHEMBL1818129 | US8835445, 40) Show SMILES CCOc1ccc(cc1-c1cc2nc(N)nc(N)c2cc1C)C(=O)N(CC)CC Show InChI InChI=1S/C22H27N5O2/c1-5-27(6-2)21(28)14-8-9-19(29-7-3)16(11-14)15-12-18-17(10-13(15)4)20(23)26-22(24)25-18/h8-12H,5-7H2,1-4H3,(H4,23,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, San Diego, CA 92121, United States. Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...				Bioorg Med Chem Lett 21: 5171-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.059 BindingDB Entry DOI: 10.7270/Q27H1JZH
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50351173 (CHEMBL1818129 | US8835445, 40) Show SMILES CCOc1ccc(cc1-c1cc2nc(N)nc(N)c2cc1C)C(=O)N(CC)CC Show InChI InChI=1S/C22H27N5O2/c1-5-27(6-2)21(28)14-8-9-19(29-7-3)16(11-14)15-12-18-17(10-13(15)4)20(23)26-22(24)25-18/h8-12H,5-7H2,1-4H3,(H4,23,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.0250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50351174 (CHEMBL1818128 | US8835445, 31) Show SMILES CCOc1ccc2ccccc2c1-c1cc2nc(N)nc(N)c2cc1C |(2,-3.46,;.66,-2.69,;-.67,-3.47,;-2,-2.7,;-3.33,-3.47,;-4.68,-2.7,;-4.67,-1.16,;-6,-.39,;-6,1.14,;-4.66,1.91,;-3.34,1.14,;-3.34,-.39,;-2.01,-1.16,;-.68,-.39,;.66,-1.17,;1.99,-.39,;3.33,-1.15,;4.66,-.38,;6,-1.14,;4.65,1.17,;3.32,1.93,;3.31,3.47,;1.99,1.16,;.66,1.92,;-.67,1.15,;-2.01,1.92,)| Show InChI InChI=1S/C21H20N4O/c1-3-26-18-9-8-13-6-4-5-7-14(13)19(18)15-11-17-16(10-12(15)2)20(22)25-21(23)24-17/h4-11H,3H2,1-2H3,(H4,22,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	0.0260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50351174 (CHEMBL1818128 | US8835445, 31) Show SMILES CCOc1ccc2ccccc2c1-c1cc2nc(N)nc(N)c2cc1C |(2,-3.46,;.66,-2.69,;-.67,-3.47,;-2,-2.7,;-3.33,-3.47,;-4.68,-2.7,;-4.67,-1.16,;-6,-.39,;-6,1.14,;-4.66,1.91,;-3.34,1.14,;-3.34,-.39,;-2.01,-1.16,;-.68,-.39,;.66,-1.17,;1.99,-.39,;3.33,-1.15,;4.66,-.38,;6,-1.14,;4.65,1.17,;3.32,1.93,;3.31,3.47,;1.99,1.16,;.66,1.92,;-.67,1.15,;-2.01,1.92,)| Show InChI InChI=1S/C21H20N4O/c1-3-26-18-9-8-13-6-4-5-7-14(13)19(18)15-11-17-16(10-12(15)2)20(22)25-21(23)24-17/h4-11H,3H2,1-2H3,(H4,22,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, San Diego, CA 92121, United States. Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...				Bioorg Med Chem Lett 21: 5171-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.059 BindingDB Entry DOI: 10.7270/Q27H1JZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448751 (CHEMBL3127914) Show SMILES Cc1cc2nc(-c3ccncc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C22H19N7/c1-12-9-18-19(10-13(12)2)29(21(26-18)14-5-7-25-8-6-14)15-3-4-16-17(11-15)27-22(24)28-20(16)23/h3-11H,1-2H3,(H4,23,24,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0260	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 (Staphylococcus aureus)	BDBM50448745 (CHEMBL3128013 | US8835445, 26) Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1C |(2.23,-13.87,;2.71,-12.41,;1.68,-11.26,;2.16,-9.8,;1.4,-8.48,;2.43,-7.33,;2.11,-5.82,;3.16,-4.67,;2.39,-3.33,;.87,-3.65,;.71,-5.19,;3.83,-7.96,;5.17,-7.2,;6.5,-7.97,;7.83,-7.19,;9.17,-7.96,;10.5,-7.18,;11.84,-7.95,;10.5,-5.63,;9.16,-4.87,;9.15,-3.33,;7.83,-5.65,;6.5,-4.88,;5.17,-5.65,;4.4,-4.32,;3.67,-9.49,;4.69,-10.63,;4.22,-12.09,;5.25,-13.24,)| Show InChI InChI=1S/C21H19N7S/c1-10-7-15-17(8-11(10)2)28(19(25-15)20-24-4-5-29-20)16-9-14-13(6-12(16)3)18(22)27-21(23)26-14/h4-9H,1-3H3,(H4,22,23,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448745 (CHEMBL3128013 | US8835445, 26) Show SMILES Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1C |(2.23,-13.87,;2.71,-12.41,;1.68,-11.26,;2.16,-9.8,;1.4,-8.48,;2.43,-7.33,;2.11,-5.82,;3.16,-4.67,;2.39,-3.33,;.87,-3.65,;.71,-5.19,;3.83,-7.96,;5.17,-7.2,;6.5,-7.97,;7.83,-7.19,;9.17,-7.96,;10.5,-7.18,;11.84,-7.95,;10.5,-5.63,;9.16,-4.87,;9.15,-3.33,;7.83,-5.65,;6.5,-4.88,;5.17,-5.65,;4.4,-4.32,;3.67,-9.49,;4.69,-10.63,;4.22,-12.09,;5.25,-13.24,)| Show InChI InChI=1S/C21H19N7S/c1-10-7-15-17(8-11(10)2)28(19(25-15)20-24-4-5-29-20)16-9-14-13(6-12(16)3)18(22)27-21(23)26-14/h4-9H,1-3H3,(H4,22,23,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	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 (Staphylococcus aureus)	BDBM131854 (US8835445, 37) Show SMILES COc1ccc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2n1 Show InChI InChI=1S/C19H15N7O2/c1-27-15-7-6-12-17(24-15)26(18(22-12)14-3-2-8-28-14)10-4-5-11-13(9-10)23-19(21)25-16(11)20/h2-9H,1H3,(H4,20,21,23,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM22416 ((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...) Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1 Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Binding inhibition towards human serotonin transporter				J Med Chem 48: 6023-34 (2005) Article DOI: 10.1021/jm0503291 BindingDB Entry DOI: 10.7270/Q2PN96DN
					More data for this Ligand-Target Pair				3D Structure (crystal)
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 (Staphylococcus aureus)	BDBM18070 (5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...) Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0800	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				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM18070 (5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)me...) Show SMILES COc1cc(Cc2cnc(N)nc2N)c2C=CC(Oc2c1OC)C1CC1 |c:16| Show InChI InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, San Diego, CA 92121, United States. Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...				Bioorg Med Chem Lett 21: 5171-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.059 BindingDB Entry DOI: 10.7270/Q27H1JZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448760 (CHEMBL3128022) Show SMILES Cc1cc2nc(-c3cscn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C20H17N7S/c1-10-5-15-17(6-11(10)2)27(19(24-15)16-8-28-9-23-16)12-3-4-13-14(7-12)25-20(22)26-18(13)21/h3-9H,1-2H3,(H4,21,22,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	0.0960	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				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM131857 (US8835445, 41) Show SMILES Cc1cc2c(N)nc(N)nc2cc1-c1c[nH]c2ccccc12 Show InChI InChI=1S/C17H15N5/c1-9-6-12-15(21-17(19)22-16(12)18)7-11(9)13-8-20-14-5-3-2-4-10(13)14/h2-8,20H,1H3,(H4,18,19,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM131844 (US8835445, 20) Show SMILES COc1ccc2nc(SCCC(C)(F)F)n(-c3ccc4c(N)nc(N)nc4c3)c2c1 Show InChI InChI=1S/C20H20F2N6OS/c1-20(21,22)7-8-30-19-26-14-6-4-12(29-2)10-16(14)28(19)11-3-5-13-15(9-11)25-18(24)27-17(13)23/h3-6,9-10H,7-8H2,1-2H3,(H4,23,24,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50351182 (CHEMBL1818106) Show SMILES CC(C)c1ccccc1-c1cc2nc(N)nc(N)c2cc1C Show InChI InChI=1S/C18H20N4/c1-10(2)12-6-4-5-7-13(12)14-9-16-15(8-11(14)3)17(19)22-18(20)21-16/h4-10H,1-3H3,(H4,19,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, San Diego, CA 92121, United States. Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...				Bioorg Med Chem Lett 21: 5171-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.059 BindingDB Entry DOI: 10.7270/Q27H1JZH
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448749 (CHEMBL3127916 | US8835445, 15) Show SMILES Cc1cc2nc(C3CC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C20H20N6/c1-10-7-16-17(8-11(10)2)26(19(23-16)12-3-4-12)13-5-6-14-15(9-13)24-20(22)25-18(14)21/h5-9,12H,3-4H2,1-2H3,(H4,21,22,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448749 (CHEMBL3127916 | US8835445, 15) Show SMILES Cc1cc2nc(C3CC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C20H20N6/c1-10-7-16-17(8-11(10)2)26(19(23-16)12-3-4-12)13-5-6-14-15(9-13)24-20(22)25-18(14)21/h5-9,12H,3-4H2,1-2H3,(H4,21,22,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	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 (Staphylococcus aureus)	BDBM50448742 (CHEMBL3128016) Show SMILES COc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1OC Show InChI InChI=1S/C20H17N7O2S/c1-28-15-8-13-14(9-16(15)29-2)27(18(24-13)19-23-5-6-30-19)10-3-4-11-12(7-10)25-20(22)26-17(11)21/h3-9H,1-2H3,(H4,21,22,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.160	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				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM131852 (US8835445, 35) Show SMILES COc1cc2n(c(nc2cc1CO)-c1nccs1)-c1ccc2c(N)nc(N)nc2c1 Show InChI InChI=1S/C20H17N7O2S/c1-29-16-8-15-14(6-10(16)9-28)24-18(19-23-4-5-30-19)27(15)11-2-3-12-13(7-11)25-20(22)26-17(12)21/h2-8,28H,9H2,1H3,(H4,21,22,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50173715 ((+)3-((1S,2S)-2-Dimethylaminomethyl-cyclopropyl)-1...) Show SMILES CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(cc12)C#N Show InChI InChI=1S/C15H17N3/c1-18(2)9-11-6-12(11)14-8-17-15-4-3-10(7-16)5-13(14)15/h3-5,8,11-12,17H,6,9H2,1-2H3/t11-,12+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro binding inhibition towards human serotonin transporter				J Med Chem 48: 6023-34 (2005) Article DOI: 10.1021/jm0503291 BindingDB Entry DOI: 10.7270/Q2PN96DN
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50351184 (CHEMBL1818117) Show SMILES CCc1ccccc1-c1cc2nc(N)nc(N)c2cc1C Show InChI InChI=1S/C17H18N4/c1-3-11-6-4-5-7-12(11)13-9-15-14(8-10(13)2)16(18)21-17(19)20-15/h4-9H,3H2,1-2H3,(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, San Diego, CA 92121, United States. Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...				Bioorg Med Chem Lett 21: 5171-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.059 BindingDB Entry DOI: 10.7270/Q27H1JZH
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448746 (CHEMBL3127919) Show SMILES Cc1cc2nc(C3CCCO3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C21H22N6O/c1-11-8-16-17(9-12(11)2)27(20(24-16)18-4-3-7-28-18)13-5-6-14-15(10-13)25-21(23)26-19(14)22/h5-6,8-10,18H,3-4,7H2,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.200	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 (Staphylococcus aureus)	BDBM131856 (US8835445, 39) Show SMILES Cc1c(nc(-c2cccs2)n1-c1ccc2c(N)nc(N)nc2c1)C(=O)OC(C)(C)C Show InChI InChI=1S/C21H22N6O2S/c1-11-16(19(28)29-21(2,3)4)25-18(15-6-5-9-30-15)27(11)12-7-8-13-14(10-12)24-20(23)26-17(13)22/h5-10H,1-4H3,(H4,22,23,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. US Patent					Assay Description Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known...				US Patent US8835445 (2014) BindingDB Entry DOI: 10.7270/Q2DB80J0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50351179 (CHEMBL1818121) Show SMILES CCOc1ccc(C=O)cc1-c1cc2nc(N)nc(N)c2cc1C Show InChI InChI=1S/C18H18N4O2/c1-3-24-16-5-4-11(9-23)7-13(16)12-8-15-14(6-10(12)2)17(19)22-18(20)21-15/h4-9H,3H2,1-2H3,(H4,19,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, San Diego, CA 92121, United States. Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...				Bioorg Med Chem Lett 21: 5171-6 (2011) Article DOI: 10.1016/j.bmcl.2011.07.059 BindingDB Entry DOI: 10.7270/Q27H1JZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448752 (CHEMBL3127913) Show SMILES Cc1cc2nc(-c3cccnc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C22H19N7/c1-12-8-18-19(9-13(12)2)29(21(26-18)14-4-3-7-25-11-14)15-5-6-16-17(10-15)27-22(24)28-20(16)23/h3-11H,1-2H3,(H4,23,24,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.260	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

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