Compile Data Set for Download or QSAR

Found 480 hits with Last Name = 'hough' and Initial = 'g'   

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)	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)	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)	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)	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)	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)	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)	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)	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	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)	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)	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)	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)	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)	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
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448750 (CHEMBL3127915) Show SMILES COc1ccc(cc1)-c1nc2cc(C)c(C)cc2n1-c1ccc2c(N)nc(N)nc2c1 Show InChI InChI=1S/C24H22N6O/c1-13-10-20-21(11-14(13)2)30(23(27-20)15-4-7-17(31-3)8-5-15)16-6-9-18-19(12-16)28-24(26)29-22(18)25/h4-12H,1-3H3,(H4,25,26,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.340	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)	BDBM50448737 (CHEMBL3127910) Show SMILES COc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1OC Show InChI InChI=1S/C22H19N7O2/c1-30-18-10-16-17(11-19(18)31-2)29(21(26-16)14-5-3-4-8-25-14)12-6-7-13-15(9-12)27-22(24)28-20(13)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	Article PubMed	0.360	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)	BDBM50448748 (CHEMBL3127917 | US8835445, 19) Show SMILES Cc1cc2nc(N3CCOCC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C21H23N7O/c1-12-9-17-18(10-13(12)2)28(21(25-17)27-5-7-29-8-6-27)14-3-4-15-16(11-14)24-20(23)26-19(15)22/h3-4,9-11H,5-8H2,1-2H3,(H4,22,23,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.600	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
Coagulation factor X (Homo sapiens (Human))	BDBM12776 (2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(2...) Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1 Show InChI InChI=1S/C30H27N5O3S/c31-29(32)21-12-15-27-24(17-21)26(18-34-27)25(16-19-6-2-1-3-7-19)30(36)35-22-13-10-20(11-14-22)23-8-4-5-9-28(23)39(33,37)38/h1-15,17-18,25,34H,16H2,(H3,31,32)(H,35,36)(H2,33,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.630	-52.0	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5269-73 (2004) Article DOI: 10.1016/j.bmcl.2004.08.037 BindingDB Entry DOI: 10.7270/Q2PR7T6P
					More data for this Ligand-Target Pair
Threonine--tRNA ligase (Yersinia pestis)	BDBM50426188 (CHEMBL2311920) Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(c1)-c1ccc2c(N)nc(Cl)nc2c1 |r| Show InChI InChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. Curated by ChEMBL					Assay Description Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448755 (CHEMBL3128027) Show SMILES Cc1cc2nc(-c3cncn3C)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C21H20N8/c1-11-6-16-17(7-12(11)2)29(20(25-16)18-9-24-10-28(18)3)13-4-5-14-15(8-13)26-21(23)27-19(14)22/h4-10H,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	1.10	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)	BDBM18069 (5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.20	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)
Threonine--tRNA ligase 1, cytoplasmic (Homo sapiens (Human))	BDBM50426188 (CHEMBL2311920) Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(c1)-c1ccc2c(N)nc(Cl)nc2c1 |r| Show InChI InChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. Curated by ChEMBL					Assay Description Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12778 ((2R)-N-[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl...) Show SMILES NC(=N)c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1 |r| Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.30	-50.2	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5269-73 (2004) Article DOI: 10.1016/j.bmcl.2004.08.037 BindingDB Entry DOI: 10.7270/Q2PR7T6P
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448762 (CHEMBL3128020) Show SMILES Cc1cc2ncn(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C17H16N6/c1-9-5-14-15(6-10(9)2)23(8-20-14)11-3-4-12-13(7-11)21-17(19)22-16(12)18/h3-8H,1-2H3,(H4,18,19,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.70	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
Coagulation factor X (Homo sapiens (Human))	BDBM12786 (3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]...) Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3cccc(c3)C(O)=O)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1 Show InChI InChI=1S/C32H25FN6O3/c33-25-15-21(39-17-37-28-6-1-2-7-29(28)39)9-11-27(25)38-31(40)23(13-18-4-3-5-20(12-18)32(41)42)24-16-36-26-10-8-19(30(34)35)14-22(24)26/h1-12,14-17,23,36H,13H2,(H3,34,35)(H,38,40)(H,41,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.80	-49.4	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5269-73 (2004) Article DOI: 10.1016/j.bmcl.2004.08.037 BindingDB Entry DOI: 10.7270/Q2PR7T6P
					More data for this Ligand-Target Pair
Threonine--tRNA ligase (Yersinia pestis)	BDBM50426182 (CHEMBL2311926) Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(cc2c1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C20H19N5O4S/c1-11(26)17(21)20(27)25-30(28,29)15-5-4-12-2-3-13(8-14(12)9-15)18-16-6-7-22-19(16)24-10-23-18/h2-11,17,26H,21H2,1H3,(H,25,27)(H,22,23,24)/t11-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. Curated by ChEMBL					Assay Description Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair
Threonine--tRNA ligase (Yersinia pestis)	BDBM50426183 (CHEMBL2311925) Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)\C=C\c1cccc(c1)-c1cc(N)ncn1 |r| Show InChI InChI=1S/C16H19N5O4S/c1-10(22)15(18)16(23)21-26(24,25)6-5-11-3-2-4-12(7-11)13-8-14(17)20-9-19-13/h2-10,15,22H,18H2,1H3,(H,21,23)(H2,17,19,20)/b6-5+/t10-,15+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. Curated by ChEMBL					Assay Description Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair
Threonine--tRNA ligase 1, cytoplasmic (Homo sapiens (Human))	BDBM50426182 (CHEMBL2311926) Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(cc2c1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C20H19N5O4S/c1-11(26)17(21)20(27)25-30(28,29)15-5-4-12-2-3-13(8-14(12)9-15)18-16-6-7-22-19(16)24-10-23-18/h2-11,17,26H,21H2,1H3,(H,25,27)(H,22,23,24)/t11-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. Curated by ChEMBL					Assay Description Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair
Threonine--tRNA ligase (Yersinia pestis)	BDBM50426184 (CHEMBL2311924) Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(cc2c1)-c1cc(N)ncn1 |r| Show InChI InChI=1S/C18H19N5O4S/c1-10(24)17(20)18(25)23-28(26,27)14-5-4-11-2-3-12(6-13(11)7-14)15-8-16(19)22-9-21-15/h2-10,17,24H,20H2,1H3,(H,23,25)(H2,19,21,22)/t10-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. Curated by ChEMBL					Assay Description Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12781 (5-amidinoindole 15 | N-[4-(1H-1,3-benzodiazol-1-yl...) Show SMILES CC(C)(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N Show InChI InChI=1S/C26H24N6O/c1-26(2,20-14-29-21-12-7-16(24(27)28)13-19(20)21)25(33)31-17-8-10-18(11-9-17)32-15-30-22-5-3-4-6-23(22)32/h3-15,29H,1-2H3,(H3,27,28)(H,31,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.20	-48.9	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5269-73 (2004) Article DOI: 10.1016/j.bmcl.2004.08.037 BindingDB Entry DOI: 10.7270/Q2PR7T6P
					More data for this Ligand-Target Pair
Threonine--tRNA ligase (Yersinia pestis)	BDBM50426190 (CHEMBL2311918) Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(c1)-c1ccc2c(N)ncnc2c1 |r| Show InChI InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. Curated by ChEMBL					Assay Description Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM12777 (5-amidinoindole 13a | N-[4-(1H-1,3-benzodiazol-1-y...) Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1 Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.5	-48.6	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5269-73 (2004) Article DOI: 10.1016/j.bmcl.2004.08.037 BindingDB Entry DOI: 10.7270/Q2PR7T6P
					More data for this Ligand-Target Pair
Threonine--tRNA ligase (Yersinia pestis)	BDBM50426194 (CHEMBL2316966) Show SMILES CC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)\C=C\c1cccc(c1)-c1cc(N)ncn1 |r| Show InChI InChI=1S/C17H21N5O4S/c1-2-14(23)16(19)17(24)22-27(25,26)7-6-11-4-3-5-12(8-11)13-9-15(18)21-10-20-13/h3-10,14,16,23H,2,19H2,1H3,(H,22,24)(H2,18,20,21)/b7-6+/t14-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. Curated by ChEMBL					Assay Description Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12782 (5-amidinoindole 16 | N-[4-(1H-1,3-benzodiazol-1-yl...) Show SMILES CCC(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N Show InChI InChI=1S/C26H24N6O/c1-2-19(21-14-29-22-12-7-16(25(27)28)13-20(21)22)26(33)31-17-8-10-18(11-9-17)32-15-30-23-5-3-4-6-24(23)32/h3-15,19,29H,2H2,1H3,(H3,27,28)(H,31,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.80	-48.3	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5269-73 (2004) Article DOI: 10.1016/j.bmcl.2004.08.037 BindingDB Entry DOI: 10.7270/Q2PR7T6P
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.90	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
Coagulation factor X (Homo sapiens (Human))	BDBM12780 (5-amidinoindole 14 | N-[4-(1H-1,3-benzodiazol-1-yl...) Show SMILES CC(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N Show InChI InChI=1S/C25H22N6O/c1-15(20-13-28-21-11-6-16(24(26)27)12-19(20)21)25(32)30-17-7-9-18(10-8-17)31-14-29-22-4-2-3-5-23(22)31/h2-15,28H,1H3,(H3,26,27)(H,30,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3	-48.2	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5269-73 (2004) Article DOI: 10.1016/j.bmcl.2004.08.037 BindingDB Entry DOI: 10.7270/Q2PR7T6P
					More data for this Ligand-Target Pair
Threonine--tRNA ligase 1, cytoplasmic (Homo sapiens (Human))	BDBM50426184 (CHEMBL2311924) Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(cc2c1)-c1cc(N)ncn1 |r| Show InChI InChI=1S/C18H19N5O4S/c1-10(24)17(20)18(25)23-28(26,27)14-5-4-11-2-3-12(6-13(11)7-14)15-8-16(19)22-9-21-15/h2-10,17,24H,20H2,1H3,(H,23,25)(H2,19,21,22)/t10-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	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 Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12775 (2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoy...) Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1 Show InChI InChI=1S/C23H21N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,13,27H,12H2,(H3,24,25)(H,28,29)(H2,26,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.20	-48.0	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5269-73 (2004) Article DOI: 10.1016/j.bmcl.2004.08.037 BindingDB Entry DOI: 10.7270/Q2PR7T6P
					More data for this Ligand-Target Pair
Threonine--tRNA ligase 1, cytoplasmic (Homo sapiens (Human))	BDBM50426190 (CHEMBL2311918) Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(c1)-c1ccc2c(N)ncnc2c1 |r| Show InChI InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. Curated by ChEMBL					Assay Description Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair
Threonine--tRNA ligase (Yersinia pestis)	BDBM50426180 (CHEMBL2311928) Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(c1)-c1ccc2C(=O)NCc2c1 |r| Show InChI InChI=1S/C18H19N3O5S/c1-10(22)16(19)18(24)21-27(25,26)14-4-2-3-11(8-14)12-5-6-15-13(7-12)9-20-17(15)23/h2-8,10,16,22H,9,19H2,1H3,(H,20,23)(H,21,24)/t10-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. Curated by ChEMBL					Assay Description Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448754 (CHEMBL3127911) Show SMILES Cc1cc2nc(-c3cccn3C)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C22H21N7/c1-12-9-17-19(10-13(12)2)29(21(25-17)18-5-4-8-28(18)3)14-6-7-15-16(11-14)26-22(24)27-20(15)23/h4-11H,1-3H3,(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	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
Coagulation factor X (Homo sapiens (Human))	BDBM12787 (3-(4-aminophenyl)-N-[4-(1H-1,3-benzodiazol-1-yl)ph...) Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1 Show InChI InChI=1S/C31H27N7O/c32-21-8-5-19(6-9-21)15-25(26-17-35-27-14-7-20(30(33)34)16-24(26)27)31(39)37-22-10-12-23(13-11-22)38-18-36-28-3-1-2-4-29(28)38/h1-14,16-18,25,35H,15,32H2,(H3,33,34)(H,37,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4	-47.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5269-73 (2004) Article DOI: 10.1016/j.bmcl.2004.08.037 BindingDB Entry DOI: 10.7270/Q2PR7T6P
					More data for this Ligand-Target Pair
Threonine--tRNA ligase 1, cytoplasmic (Homo sapiens (Human))	BDBM50426183 (CHEMBL2311925) Show SMILES C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)\C=C\c1cccc(c1)-c1cc(N)ncn1 |r| Show InChI InChI=1S/C16H19N5O4S/c1-10(22)15(18)16(23)21-26(24,25)6-5-11-3-2-4-12(7-11)13-8-14(17)20-9-19-13/h2-10,15,22H,18H2,1H3,(H,21,23)(H2,17,19,20)/b6-5+/t10-,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Trius Therapeutics, Inc. Curated by ChEMBL					Assay Description Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry				J Med Chem 56: 1748-60 (2013) Article DOI: 10.1021/jm301756m BindingDB Entry DOI: 10.7270/Q2GQ7036
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50448747 (CHEMBL3127918) Show SMILES Cc1cc2nc(C3CCOC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C Show InChI InChI=1S/C21H22N6O/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/h3-4,7-9,13H,5-6,10H2,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.20	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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