Compile Data Set for Download or QSAR

Found 333 hits with Last Name = 'gerusz' and Initial = 'v'   

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
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392802 (7-(1-cyclohexylbenzimidazol-5-yl)-5-[[(2R)-1-methy...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392796 (5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(1-tet...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2ccc3n(cnc3c2)C2CCCOC2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392796 (5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(1-tet...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2ccc3n(cnc3c2)C2CCCOC2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392744 (7-(1-Cyclohexyl-1H-benzimidazol-5-yl)-5-(hexahydro...) Show SMILES C1NCC2CN(CC12)c1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2n1 Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392802 (7-(1-cyclohexylbenzimidazol-5-yl)-5-[[(2R)-1-methy...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecium E1679)	BDBM392794 (5-[4,4-bis(hydroxymethyl)-1-piperidyl]-7-(1-cycloh...) Show SMILES NC(=O)c1c(cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c12)N1CCC(CO)(CO)CC1 Show InChI InChI=1S/C28H34N6O3/c29-27(37)24-23(33-10-8-28(14-35,15-36)9-11-33)13-20(25-26(24)31-16-30-25)18-6-7-22-21(12-18)32-17-34(22)19-4-2-1-3-5-19/h6-7,12-13,16-17,19,35-36H,1-5,8-11,14-15H2,(H2,29,37)(H,30,31)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392769 (1′-Cyclohexyl-6-[methyl-(2-pyrrolidin-1-yl-e...) Show SMILES CN(CCN1CCCC1)c1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C28H35N7O/c1-33(13-14-34-11-5-6-12-34)24-16-21(26-27(31-17-30-26)25(24)28(29)36)19-9-10-23-22(15-19)32-18-35(23)20-7-3-2-4-8-20/h9-10,15-18,20H,2-8,11-14H2,1H3,(H2,29,36)(H,30,31)	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecium E1679)	BDBM392802 (7-(1-cyclohexylbenzimidazol-5-yl)-5-[[(2R)-1-methy...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392795 (7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl...) Show SMILES NC(=O)c1c(OCC2CCCN2)cc(-c2ccc3n(cnc3c2)[C@@H]2CCCC[C@H]2F)c2nc[nH]c12 |r| Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392795 (7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl...) Show SMILES NC(=O)c1c(OCC2CCCN2)cc(-c2ccc3n(cnc3c2)[C@@H]2CCCC[C@H]2F)c2nc[nH]c12 |r| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392774 (US10301305, Example 136 | rac-1′-((trans)-3-...) Show SMILES C[C@H]1CCCC(C1)n1cnc2cc(ccc12)-c1cc(N(C)CCN(C)C)c(C(N)=O)c2[nH]cnc12 |r| Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392785 (7-(3,4-Dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-5-(2-...) Show SMILES C[NH+](C)CCOc1cc(-c2cnc3OCCCc3c2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C20H23N5O3/c1-25(2)5-7-27-15-9-14(17-18(24-11-23-17)16(15)19(21)26)13-8-12-4-3-6-28-20(12)22-10-13/h8-11H,3-7H2,1-2H3,(H2,21,26)(H,23,24)/p+1	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392801 (7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-5-[(1...) Show SMILES CN1CCCC1COc1cc(-c2cnc3OCCCc3c2)c2nc[nH]c2c1C(N)=O Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392785 (7-(3,4-Dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-5-(2-...) Show SMILES C[NH+](C)CCOc1cc(-c2cnc3OCCCc3c2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C20H23N5O3/c1-25(2)5-7-27-15-9-14(17-18(24-11-23-17)16(15)19(21)26)13-8-12-4-3-6-28-20(12)22-10-13/h8-11H,3-7H2,1-2H3,(H2,21,26)(H,23,24)/p+1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392793 (7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-5-[[(...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2cnc3OCCCc3c2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392779 (1′-(2,2-Difluoro-ethyl)-6-[(2-dimethylamino-...) Show SMILES CN(C)CCN(C)c1cc(-c2ccc3n(CC(F)F)cnc3c2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C22H25F2N7O/c1-29(2)6-7-30(3)17-9-14(20-21(27-11-26-20)19(17)22(25)32)13-4-5-16-15(8-13)28-12-31(16)10-18(23)24/h4-5,8-9,11-12,18H,6-7,10H2,1-3H3,(H2,25,32)(H,26,27)	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392774 (US10301305, Example 136 | rac-1′-((trans)-3-...) Show SMILES C[C@H]1CCCC(C1)n1cnc2cc(ccc12)-c1cc(N(C)CCN(C)C)c(C(N)=O)c2[nH]cnc12 |r| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecium E1679)	BDBM392796 (5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(1-tet...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2ccc3n(cnc3c2)C2CCCOC2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392793 (7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-5-[[(...) Show SMILES CN1CCC[C@@H]1COc1cc(-c2cnc3OCCCc3c2)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.20	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392801 (7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-5-[(1...) Show SMILES CN1CCCC1COc1cc(-c2cnc3OCCCc3c2)c2nc[nH]c2c1C(N)=O Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392781 (1′-((1R,2R)-2-Fluoro-cyclohexyl)-6-[(2-hydro...) Show SMILES CN(CCO)c1cc(-c2ccc3n(cnc3c2)[C@@H]2CCCC[C@H]2F)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392786 (6-(2-Dimethylamino-ethoxy)-1′-ethyl-1H,1R...) Show SMILES CCn1cnc2cc(ccc12)-c1cc(OCC[NH+](C)C)c(C(N)=O)c2[nH]cnc12 Show InChI InChI=1S/C21H24N6O2/c1-4-27-12-25-15-9-13(5-6-16(15)27)14-10-17(29-8-7-26(2)3)18(21(22)28)20-19(14)23-11-24-20/h5-6,9-12H,4,7-8H2,1-3H3,(H2,22,28)(H,23,24)/p+1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392794 (5-[4,4-bis(hydroxymethyl)-1-piperidyl]-7-(1-cycloh...) Show SMILES NC(=O)c1c(cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c12)N1CCC(CO)(CO)CC1 Show InChI InChI=1S/C28H34N6O3/c29-27(37)24-23(33-10-8-28(14-35,15-36)9-11-33)13-20(25-26(24)31-16-30-25)18-6-7-22-21(12-18)32-17-34(22)19-4-2-1-3-5-19/h6-7,12-13,16-17,19,35-36H,1-5,8-11,14-15H2,(H2,29,37)(H,30,31)	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392767 (6-[(2-dimethylamino-ethyl)-methyl-amino]-1′-...) Show SMILES CN(C)CCN(C)c1cc(-c2ccc3n(cnc3c2)C2CCCOC2)c2nc[nH]c2c1C(N)=O Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392789 (7-(1-butylbenzimidazol-5-yl)-5-[2-(dimethylamino)e...) Show SMILES CCCCn1cnc2cc(ccc12)-c1cc(N(C)CCN(C)C)c(C(N)=O)c2[nH]cnc12 Show InChI InChI=1S/C24H31N7O/c1-5-6-9-31-15-28-18-12-16(7-8-19(18)31)17-13-20(30(4)11-10-29(2)3)21(24(25)32)23-22(17)26-14-27-23/h7-8,12-15H,5-6,9-11H2,1-4H3,(H2,25,32)(H,26,27)	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.30	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399411 (CHEMBL2178304 | PT405) Show SMILES CCc1cc(O)c(Oc2ccccc2F)cc1F Show InChI InChI=1S/C14H12F2O2/c1-2-9-7-12(17)14(8-11(9)16)18-13-6-4-3-5-10(13)15/h3-8,17H,2H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392778 (1′-(4,4-Difluoro-cyclohexyl)-6-[(2-dimethyla...) Show SMILES CN(C)CCN(C)c1cc(-c2ccc3n(cnc3c2)C2CCC(F)(F)CC2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C26H31F2N7O/c1-33(2)10-11-34(3)21-13-18(23-24(31-14-30-23)22(21)25(29)36)16-4-5-20-19(12-16)32-15-35(20)17-6-8-26(27,28)9-7-17/h4-5,12-15,17H,6-11H2,1-3H3,(H2,29,36)(H,30,31)	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.10	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392767 (6-[(2-dimethylamino-ethyl)-methyl-amino]-1′-...) Show SMILES CN(C)CCN(C)c1cc(-c2ccc3n(cnc3c2)C2CCCOC2)c2nc[nH]c2c1C(N)=O Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392786 (6-(2-Dimethylamino-ethoxy)-1′-ethyl-1H,1R...) Show SMILES CCn1cnc2cc(ccc12)-c1cc(OCC[NH+](C)C)c(C(N)=O)c2[nH]cnc12 Show InChI InChI=1S/C21H24N6O2/c1-4-27-12-25-15-9-13(5-6-16(15)27)14-10-17(29-8-7-26(2)3)18(21(22)28)20-19(14)23-11-24-20/h5-6,9-12H,4,7-8H2,1-3H3,(H2,22,28)(H,23,24)/p+1	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392797 (7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-5-[3-...) Show SMILES CN(C)C1CCCN(C1)c1cc(-c2cnc3OCCCc3c2)c2nc[nH]c2c1C(N)=O Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392784 (7-(3,4-Dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-5-[me...) Show SMILES CN(CCN1CCCC1)c1cc(-c2cnc3OCCCc3c2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C23H28N6O2/c1-28(8-9-29-6-2-3-7-29)18-12-17(20-21(27-14-26-20)19(18)22(24)30)16-11-15-5-4-10-31-23(15)25-13-16/h11-14H,2-10H2,1H3,(H2,24,30)(H,26,27)	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.20	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392791 (5-[2-(dimethylamino)ethyl-methyl-amino]-7-[6-(dime...) Show SMILES CN(C)CCN(C)c1cc(-c2ccc(nc2)N(C)C)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C20H27N7O/c1-25(2)8-9-27(5)15-10-14(13-6-7-16(22-11-13)26(3)4)18-19(24-12-23-18)17(15)20(21)28/h6-7,10-12H,8-9H2,1-5H3,(H2,21,28)(H,23,24)	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.20	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392742 (US10301305, Example 6 | {1-[7-(1-Cyclohexyl-1H-ben...) Show SMILES OCC1(CO)CCN(CC1)c1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2n1 Show InChI InChI=1S/C26H32N6O2/c33-14-26(15-34)8-10-31(11-9-26)23-13-20(24-25(30-23)28-16-27-24)18-6-7-22-21(12-18)29-17-32(22)19-4-2-1-3-5-19/h6-7,12-13,16-17,19,33-34H,1-5,8-11,14-15H2,(H,27,28,30)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392790 (5-[2-(dimethylamino)ethyl-methyl-amino]-7-(1-pheny...) Show SMILES CN(C)CCN(C)c1cc(-c2ccc3n(cnc3c2)-c2ccccc2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C26H27N7O/c1-31(2)11-12-32(3)22-14-19(24-25(29-15-28-24)23(22)26(27)34)17-9-10-21-20(13-17)30-16-33(21)18-7-5-4-6-8-18/h4-10,13-16H,11-12H2,1-3H3,(H2,27,34)(H,28,29)	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399407 (CHEMBL2178284 | MUT056399) Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392746 (US10301305, Example 20 | {1-[4-(1-Cyclohexyl-1H-be...) Show SMILES OCC1(CO)CCN(CC1)c1cc2[nH]cnc2c(n1)-c1ccc2n(cnc2c1)C1CCCCC1 Show InChI InChI=1S/C26H32N6O2/c33-14-26(15-34)8-10-31(11-9-26)23-13-21-25(28-16-27-21)24(30-23)18-6-7-22-20(12-18)29-17-32(22)19-4-2-1-3-5-19/h6-7,12-13,16-17,19,33-34H,1-5,8-11,14-15H2,(H,27,28)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392777 (6-[(2-Dimethylamino-ethyl)-methyl-amino]-1′-...) Show SMILES CCn1cnc2cc(cc(OC)c12)-c1cc(N(C)CCN(C)C)c(C(N)=O)c2[nH]cnc12 Show InChI InChI=1S/C23H29N7O2/c1-6-30-13-27-16-9-14(10-18(32-5)22(16)30)15-11-17(29(4)8-7-28(2)3)19(23(24)31)21-20(15)25-12-26-21/h9-13H,6-8H2,1-5H3,(H2,24,31)(H,25,26)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392778 (1′-(4,4-Difluoro-cyclohexyl)-6-[(2-dimethyla...) Show SMILES CN(C)CCN(C)c1cc(-c2ccc3n(cnc3c2)C2CCC(F)(F)CC2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C26H31F2N7O/c1-33(2)10-11-34(3)21-13-18(23-24(31-14-30-23)22(21)25(29)36)16-4-5-20-19(12-16)32-15-35(20)17-6-8-26(27,28)9-7-17/h4-5,12-15,17H,6-11H2,1-3H3,(H2,29,36)(H,30,31)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399400 (CHEMBL2178291) Show SMILES CCc1cc(O)c(Oc2cccnc2F)cc1F Show InChI InChI=1S/C13H11F2NO2/c1-2-8-6-10(17)12(7-9(8)14)18-11-4-3-5-16-13(11)15/h3-7,17H,2H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM133668 (US8846711, 12 | US9051321, 12) Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)OCc1cccs1 Show InChI InChI=1S/C19H19N3O3S/c23-17-5-4-14-8-13(9-20-19(14)21-17)3-6-18(24)22-10-15(11-22)25-12-16-2-1-7-26-16/h1-3,6-9,15H,4-5,10-12H2,(H,20,21,23)/b6-3+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	6.5	25
FAB PHARMA S.A.S. US Patent					Assay Description The assay buffer "AB" contained 50 mM ADA (N-(2-acetamido)iminodiacetic acid monosodium salt) pH 6.5, 1 mM dithiothreitol, 0.006% Triton-X100 and 50 ...				US Patent US9051321 (2015) BindingDB Entry DOI: 10.7270/Q2WW7GDG
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM133668 (US8846711, 12 | US9051321, 12) Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)OCc1cccs1 Show InChI InChI=1S/C19H19N3O3S/c23-17-5-4-14-8-13(9-20-19(14)21-17)3-6-18(24)22-10-15(11-22)25-12-16-2-1-7-26-16/h1-3,6-9,15H,4-5,10-12H2,(H,20,21,23)/b6-3+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	6.5	25
Fab Pharma S.A.S. US Patent					Assay Description Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S...				US Patent US8846711 (2014) BindingDB Entry DOI: 10.7270/Q2QN65FV
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392779 (1′-(2,2-Difluoro-ethyl)-6-[(2-dimethylamino-...) Show SMILES CN(C)CCN(C)c1cc(-c2ccc3n(CC(F)F)cnc3c2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C22H25F2N7O/c1-29(2)6-7-30(3)17-9-14(20-21(27-11-26-20)19(17)22(25)32)13-4-5-16-15(8-13)28-12-31(16)10-18(23)24/h4-5,8-9,11-12,18H,6-7,10H2,1-3H3,(H2,25,32)(H,26,27)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392775 (1′-Ethyl-6-[methyl-(2-methylamino-ethyl)-ami...) Show SMILES CCN1C=NC2=CC(=CCC12)c1cc(N(C)CCN(C)C)c(C(N)=O)c2[nH]cnc12 |c:3,7,t:5| Show InChI	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392781 (1′-((1R,2R)-2-Fluoro-cyclohexyl)-6-[(2-hydro...) Show SMILES CN(CCO)c1cc(-c2ccc3n(cnc3c2)[C@@H]2CCCC[C@H]2F)c2nc[nH]c2c1C(N)=O |r| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392765 (1′-Cyclohexyl-6-[(2-hydroxy-ethyl)-methyl-am...) Show SMILES CN(CCO)c1cc(-c2ccc3n(cnc3c2)C2CCCCC2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C24H28N6O2/c1-29(9-10-31)20-12-17(22-23(27-13-26-22)21(20)24(25)32)15-7-8-19-18(11-15)28-14-30(19)16-5-3-2-4-6-16/h7-8,11-14,16,31H,2-6,9-10H2,1H3,(H2,25,32)(H,26,27)	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392775 (1′-Ethyl-6-[methyl-(2-methylamino-ethyl)-ami...) Show SMILES CCN1C=NC2=CC(=CCC12)c1cc(N(C)CCN(C)C)c(C(N)=O)c2[nH]cnc12 |c:3,7,t:5| Show InChI	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399404 (CHEMBL2178287 | US8623865, 1) Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(=O)N2CCNC(=O)C2)cc1F Show InChI InChI=1S/C19H18F2N2O4/c1-2-11-8-15(24)17(9-13(11)20)27-16-4-3-12(7-14(16)21)19(26)23-6-5-22-18(25)10-23/h3-4,7-9,24H,2,5-6,10H2,1H3,(H,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399404 (CHEMBL2178287 | US8623865, 1) Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(=O)N2CCNC(=O)C2)cc1F Show InChI InChI=1S/C19H18F2N2O4/c1-2-11-8-15(24)17(9-13(11)20)27-16-4-3-12(7-14(16)21)19(26)23-6-5-22-18(25)10-23/h3-4,7-9,24H,2,5-6,10H2,1H3,(H,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	6.5	n/a
Fab Pharma S.A.S. US Patent					Assay Description The assay buffer AB contained 50 mM ADA (N-(2-acetamido)iminodiacetic acid monosodium salt) pH 6.5, 1 mM dithiothreitol, 0.006% Triton-X100 and 50 mM...				US Patent US8623865 (2014) BindingDB Entry DOI: 10.7270/Q21R6P6R
					More data for this Ligand-Target Pair
D-alanine--D-alanyl carrier protein ligase (Enterococcus faecalis (strain ATCC 700802 / V583))	BDBM392777 (6-[(2-Dimethylamino-ethyl)-methyl-amino]-1′-...) Show SMILES CCn1cnc2cc(cc(OC)c12)-c1cc(N(C)CCN(C)C)c(C(N)=O)c2[nH]cnc12 Show InChI InChI=1S/C23H29N7O2/c1-6-30-13-27-16-9-14(10-18(32-5)22(16)30)15-11-17(29(4)8-7-28(2)3)19(23(24)31)21-20(15)25-12-26-21/h9-13H,6-8H2,1-5H3,(H2,24,31)(H,25,26)	MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair
Putative glyoxylate/hydroxypyruvate reductase B (Staphylococcus aureus (strain SA113))	BDBM392790 (5-[2-(dimethylamino)ethyl-methyl-amino]-7-(1-pheny...) Show SMILES CN(C)CCN(C)c1cc(-c2ccc3n(cnc3c2)-c2ccccc2)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C26H27N7O/c1-31(2)11-12-32(3)22-14-19(24-25(29-15-28-24)23(22)26(27)34)17-9-10-21-20(13-17)30-16-33(21)18-7-5-4-6-8-18/h4-10,13-16H,11-12H2,1-3H3,(H2,27,34)(H,28,29)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The assay buffer “AB” contained 50 mM Hepes pH8.0, 10 mM MgCl2, 50 mM KCl, 0.012% Triton-X100, 10 mM DTT and 100 nM Myelin-basic protein. The followi...				Bioorg Med Chem Lett 18: 5018-22 (2008) BindingDB Entry DOI: 10.7270/Q2R213Q5
					More data for this Ligand-Target Pair

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