Compile Data Set for Download or QSAR

Found 31874 hits with Last Name = 'ham' 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 (Homo sapiens (Human))	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB PubMed	0.00120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibitory activity against Wild-type human DHFR				J Med Chem 38: 745-52 (1995) BindingDB Entry DOI: 10.7270/Q2JQ11PK
					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)	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)	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)	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	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)	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)	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
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50280055 (50285557 | 7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-...) Show SMILES CN1CC(CC2C1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)C3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O Show InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21?,23?,25?,26-,27?,32+,33-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Veterans Affairs Medical Center Curated by PDSP Ki Database									Biochem Biophys Res Commun 184: 752-9 (1992) Article DOI: 10.1016/0006-291x(92)90654-4 BindingDB Entry DOI: 10.7270/Q2ST7NB1
					More data for this Ligand-Target Pair
Bone morphogenetic protein 1 (Homo sapiens (Human))	BDBM50458766 (CHEMBL4212386) Show SMILES CCCCC[C@H]([C@@H](CC)N(O)C=O)C(=O)NCNC(=O)c1ccc(o1)-c1ccc(C(=O)N[C@@H](CC(O)=O)C(O)=O)c(OCC)c1 |r| Show InChI InChI=1S/C30H40N4O11/c1-4-7-8-9-19(22(5-2)34(43)17-35)27(38)31-16-32-29(40)24-13-12-23(45-24)18-10-11-20(25(14-18)44-6-3)28(39)33-21(30(41)42)15-26(36)37/h10-14,17,19,21-22,43H,4-9,15-16H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,36,37)(H,41,42)/t19-,21+,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	0.00680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to BMP1 (unknown origin) using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2 as substrate preincubated for 3 hrs followed by subs...				ACS Med Chem Lett 9: 736-740 (2018) Article DOI: 10.1021/acsmedchemlett.8b00173 BindingDB Entry DOI: 10.7270/Q2X35127
					More data for this Ligand-Target Pair				3D Structure (crystal)
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)	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)	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
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50231459 (CHEMBL252818 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...) Show SMILES CC(=O)NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:4.3| Show InChI InChI=1S/C24H28N4OS/c1-17(29)25-22-9-8-19-7-6-18(16-21(19)22)10-11-27-12-14-28(15-13-27)24-20-4-2-3-5-23(20)30-26-24/h2-7,16,22H,8-15H2,1H3,(H,25,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells				Bioorg Med Chem Lett 18: 489-93 (2008) Article DOI: 10.1016/j.bmcl.2007.11.106 BindingDB Entry DOI: 10.7270/Q2611023
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM609451 (US11702418, Example 10-10) Show SMILES C[C@@H](Nc1nnc(C)c2ccc(cc12)N1CCN(CC1)c1cnn(C)c1)c1cccc(c1C)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2C251J6
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM609446 (US11702418, Example 10-5) Show SMILES C[C@@H](Nc1nnc(C)c2ccc(cc12)N1CCNCC(F)(F)C1)c1cccc(c1C)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2C251J6
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM609420 (US11702418, Example 6-10) Show SMILES C[C@@H](Nc1nnc(C)c2ccc(cc12)N1CCn2nccc2C1)c1cccc(c1C)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2C251J6
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM609526 (US11702418, Example 11-5) Show SMILES C[C@@H](Nc1nnc(C)c2ccc(cc12)N1CCN(CC1)C(=O)[C@H]1CCOC1)c1cccc(c1C)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2C251J6
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM609525 (US11702418, Example 11-4) Show SMILES C[C@@H](Nc1nnc(C)c2ccc(cc12)N1CCN(CC1)C(=O)[C@@H]1CCOC1)c1cccc(c1C)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2C251J6
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM609524 (US11702418, Example 11-3) Show SMILES C[C@@H](Nc1nnc(C)c2ccc(cc12)N1CCN(CC1)C(=O)C1(CC1)C(F)(F)F)c1cccc(c1C)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2C251J6
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM609523 (US11702418, Example 11-2) Show SMILES C[C@@H](Nc1nnc(C)c2ccc(cc12)N1CCN(CC1)C(=O)C1CCOCC1)c1cccc(c1C)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2C251J6
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM609522 ((R)-(4-(1-methyl-4-((1-(2-methyl-3-(trifluoromethy...) Show SMILES C[C@@H](Nc1nnc(C)c2ccc(cc12)N1CCN(CC1)C(=O)C1COC1)c1cccc(c1C)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2C251J6
					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
Son of sevenless homolog 1 [564-1049] ()	BDBM609452 (US11702418, Example 10-11) Show SMILES C[C@@H](Nc1nnc(C)c2ccc(cc12)N1CCn2c(C)nc(C)c2C1)c1cccc(c1C)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2C251J6
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50231448 (CHEMBL253022 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...) Show SMILES CCC(=O)NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:5.4| Show InChI InChI=1S/C25H30N4OS/c1-2-24(30)26-22-10-9-19-8-7-18(17-21(19)22)11-12-28-13-15-29(16-14-28)25-20-5-3-4-6-23(20)31-27-25/h3-8,17,22H,2,9-16H2,1H3,(H,26,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells				Bioorg Med Chem Lett 18: 489-93 (2008) Article DOI: 10.1016/j.bmcl.2007.11.106 BindingDB Entry DOI: 10.7270/Q2611023
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50026273 (2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-b...) Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase				J Med Chem 38: 745-52 (1995) BindingDB Entry DOI: 10.7270/Q2JQ11PK
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50026273 (2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-b...) Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase				J Med Chem 38: 745-52 (1995) BindingDB Entry DOI: 10.7270/Q2JQ11PK
					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)	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)	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 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)	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	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)	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)	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)	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)	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)	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)	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)	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)	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)	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 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)
Son of sevenless homolog 1 [564-1049] ()	BDBM609413 (US11702418, Example 6-3) Show SMILES CNCc1ccccc1-c1ccc(s1)[C@@H](C)Nc1nnc(C)c2ccc(cc12)N1CCOCC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2C251J6
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50378812 (CHEMBL1221411) Show SMILES Cn1c2nc(Nc3cccc(NC(=O)CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(4.47,-45.1,;4.48,-43.56,;3.15,-42.79,;1.82,-43.56,;.49,-42.79,;-.84,-43.57,;-2.18,-42.8,;-2.18,-41.25,;-3.52,-40.49,;-4.85,-41.26,;-4.85,-42.8,;-6.18,-43.57,;-7.51,-42.8,;-7.51,-41.26,;-8.85,-43.57,;-10.18,-42.8,;-3.51,-43.57,;.48,-41.26,;1.8,-40.48,;3.15,-41.25,;4.48,-40.47,;5.81,-41.25,;7.14,-40.49,;7.14,-38.95,;5.81,-38.18,;8.47,-38.18,;9.81,-38.95,;9.81,-40.49,;8.48,-41.26,;8.47,-42.8,;5.81,-42.79,;7.14,-43.56,)| Show InChI InChI=1S/C22H18Cl2N6O2/c1-30-20-12(8-15(21(30)32)19-16(23)6-3-7-17(19)24)11-26-22(29-20)28-14-5-2-4-13(9-14)27-18(31)10-25/h2-9,11H,10,25H2,1H3,(H,27,31)(H,26,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Iowa State University Curated by ChEMBL					Assay Description Inhibition of recombinant c-Abl after 30 mins				Bioorg Med Chem 18: 6316-21 (2010) Article DOI: 10.1016/j.bmc.2010.07.021 BindingDB Entry DOI: 10.7270/Q2CZ384X
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50303233 (2-(3-aminophenylamino)-6-(2,6-dichlorophenyl)-8-me...) Show SMILES Cn1c2nc(Nc3cccc(N)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(1.69,-30.93,;1.69,-29.39,;.36,-28.62,;-.97,-29.39,;-2.3,-28.62,;-3.63,-29.39,;-4.96,-28.63,;-4.97,-27.08,;-6.3,-26.31,;-7.63,-27.08,;-7.63,-28.63,;-8.97,-29.4,;-6.3,-29.4,;-2.31,-27.09,;-.98,-26.31,;.36,-27.08,;1.69,-26.31,;3.02,-27.07,;4.34,-26.3,;4.33,-24.76,;3,-24,;5.66,-23.99,;7,-24.75,;7.01,-26.29,;5.68,-27.07,;5.68,-28.61,;3.03,-28.62,;4.36,-29.39,)| Show InChI InChI=1S/C20H15Cl2N5O/c1-27-18-11(8-14(19(27)28)17-15(21)6-3-7-16(17)22)10-24-20(26-18)25-13-5-2-4-12(23)9-13/h2-10H,23H2,1H3,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Iowa State University Curated by ChEMBL					Assay Description Inhibition of recombinant c-Abl after 30 mins				Bioorg Med Chem 18: 6316-21 (2010) Article DOI: 10.1016/j.bmc.2010.07.021 BindingDB Entry DOI: 10.7270/Q2CZ384X
					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 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)

Displayed 1 to 50 (of 31874 total )  |  Next  |  Last  >>

Jump to: