Compile Data Set for Download or QSAR

Found 262 hits with Last Name = 'raichurkar' and Initial = 'a'   

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
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123118 ((S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123125 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES CN1[C@H](CNC(=O)OC[C@H](Nc2nc(Nc3cc(n(C)n3)C(C)(C)C)c3c[nH]nc3n2)c2ccccc2)CNC1=O Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123114 ((1R,2S)-1-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123127 ((R)-((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCOC(CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18?,20-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123107 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc3n[nH]cc23)cc1C(C)(C)C |r| Show InChI InChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123123 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123111 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498068 (CHEMBL3394234) Show SMILES CC(C)c1ccc(COc2cccc-3c2CCc2c-3[nH]c(=O)c(C#N)c2-c2ccc(cc2)C(O)=O)cc1 Show InChI InChI=1S/C31H26N2O4/c1-18(2)20-8-6-19(7-9-20)17-37-27-5-3-4-24-23(27)14-15-25-28(26(16-32)30(34)33-29(24)25)21-10-12-22(13-11-21)31(35)36/h3-13,18H,14-15,17H2,1-2H3,(H,33,34)(H,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay				J Med Chem 58: 753-66 (2015) Article DOI: 10.1021/jm5012947 BindingDB Entry DOI: 10.7270/Q2JS9TD7
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123124 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C |r| Show InChI InChI=1S/C27H32N10O6/c1-27(2,3)22-11-23(33-36(22)4)31-24-21-13-29-35-43(21)34-25(32-24)30-18(16-8-6-5-7-9-16)15-42-26(40)28-12-17-10-19(38)20(39)14-37(17)41/h5-11,13-14,18,35,39,41H,12,15H2,1-4H3,(H,28,40)(H2,30,31,32,33,34)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123119 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES COc1cc(ccn1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1 Show InChI InChI=1S/C21H27N9O2/c1-21(2,3)15-9-16(29-30(15)4)25-18-13-10-23-28-19(13)27-20(26-18)24-14(11-31)12-6-7-22-17(8-12)32-5/h6-10,14,31H,11H2,1-5H3,(H3,23,24,25,26,27,28,29)/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123124 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C |r| Show InChI InChI=1S/C27H32N10O6/c1-27(2,3)22-11-23(33-36(22)4)31-24-21-13-29-35-43(21)34-25(32-24)30-18(16-8-6-5-7-9-16)15-42-26(40)28-12-17-10-19(38)20(39)14-37(17)41/h5-11,13-14,18,35,39,41H,12,15H2,1-4H3,(H,28,40)(H2,30,31,32,33,34)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498069 (CHEMBL3394233) Show SMILES OC(=O)c1ccc(cc1)-c1c2CCc3c(cccc3-c2[nH]c(=O)c1C#N)-c1cn[nH]c1 Show InChI InChI=1S/C24H16N4O3/c25-10-20-21(13-4-6-14(7-5-13)24(30)31)19-9-8-17-16(15-11-26-27-12-15)2-1-3-18(17)22(19)28-23(20)29/h1-7,11-12H,8-9H2,(H,26,27)(H,28,29)(H,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay				J Med Chem 58: 753-66 (2015) Article DOI: 10.1021/jm5012947 BindingDB Entry DOI: 10.7270/Q2JS9TD7
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123114 ((1R,2S)-1-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123122 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C24H31N9O3/c1-24(2,3)18-12-19(32-33(18)4)28-20-16-13-26-31-21(16)30-22(29-20)27-17(15-8-6-5-7-9-15)14-36-23(35)25-10-11-34/h5-9,12-13,17,34H,10-11,14H2,1-4H3,(H,25,35)(H3,26,27,28,29,30,31,32)/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498093 (CHEMBL3394236) Show SMILES O=C(NS(=O)(=O)c1ccccc1)c1ccc(cc1)-c1c2COc3ccccc3-c2[nH]c(=O)c1C#N Show InChI InChI=1S/C26H17N3O5S/c27-14-20-23(21-15-34-22-9-5-4-8-19(22)24(21)28-26(20)31)16-10-12-17(13-11-16)25(30)29-35(32,33)18-6-2-1-3-7-18/h1-13H,15H2,(H,28,31)(H,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay				J Med Chem 58: 753-66 (2015) Article DOI: 10.1021/jm5012947 BindingDB Entry DOI: 10.7270/Q2JS9TD7
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50447299 (CHEMBL3114208) Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C)n(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C21H27N5O4S/c1-6-22-20(29)24-21-23-16-11-15(18(28)26(12(2)3)19(16)31-21)14-9-13(4)25(7-8-30-5)17(27)10-14/h9-12H,6-8H2,1-5H3,(H2,22,23,24,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins				Bioorg Med Chem Lett 24: 870-9 (2014) Article DOI: 10.1016/j.bmcl.2013.12.080 BindingDB Entry DOI: 10.7270/Q2K9390V
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123125 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES CN1[C@H](CNC(=O)OC[C@H](Nc2nc(Nc3cc(n(C)n3)C(C)(C)C)c3c[nH]nc3n2)c2ccccc2)CNC1=O Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123122 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C24H31N9O3/c1-24(2,3)18-12-19(32-33(18)4)28-20-16-13-26-31-21(16)30-22(29-20)27-17(15-8-6-5-7-9-15)14-36-23(35)25-10-11-34/h5-9,12-13,17,34H,10-11,14H2,1-4H3,(H,25,35)(H3,26,27,28,29,30,31,32)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498070 (CHEMBL3394163) Show SMILES OC(=O)c1ccc(cc1)-c1c2CCc3c(O)cccc3-c2[nH]c(=O)c1C#N Show InChI InChI=1S/C21H14N2O4/c22-10-16-18(11-4-6-12(7-5-11)21(26)27)15-9-8-13-14(2-1-3-17(13)24)19(15)23-20(16)25/h1-7,24H,8-9H2,(H,23,25)(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay				J Med Chem 58: 753-66 (2015) Article DOI: 10.1021/jm5012947 BindingDB Entry DOI: 10.7270/Q2JS9TD7
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123117 ((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES COc1ccc(cc1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1 Show InChI InChI=1S/C22H28N8O2/c1-22(2,3)17-10-18(29-30(17)4)25-19-15-11-23-28-20(15)27-21(26-19)24-16(12-31)13-6-8-14(32-5)9-7-13/h6-11,16,31H,12H2,1-5H3,(H3,23,24,25,26,27,28,29)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50447303 (CHEMBL3114202) Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(c3)C#N)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H18N6O2S/c1-4-21-17(26)23-18-22-14-6-13(12-5-11(7-19)8-20-9-12)15(25)24(10(2)3)16(14)27-18/h5-6,8-10H,4H2,1-3H3,(H2,21,22,23,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins				Bioorg Med Chem Lett 24: 870-9 (2014) Article DOI: 10.1016/j.bmcl.2013.12.080 BindingDB Entry DOI: 10.7270/Q2K9390V
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123118 ((S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123123 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498096 (CHEMBL3394232) Show SMILES COc1cccc-2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C22H16N2O4/c1-28-18-4-2-3-15-14(18)9-10-16-19(17(11-23)21(25)24-20(15)16)12-5-7-13(8-6-12)22(26)27/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay				J Med Chem 58: 753-66 (2015) Article DOI: 10.1021/jm5012947 BindingDB Entry DOI: 10.7270/Q2JS9TD7
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50447301 (CHEMBL3114206) Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C)n(CC)c(=O)c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C20H25N5O3S/c1-6-21-19(28)23-20-22-15-10-14(17(27)25(11(3)4)18(15)29-20)13-8-12(5)24(7-2)16(26)9-13/h8-11H,6-7H2,1-5H3,(H2,21,22,23,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins				Bioorg Med Chem Lett 24: 870-9 (2014) Article DOI: 10.1016/j.bmcl.2013.12.080 BindingDB Entry DOI: 10.7270/Q2K9390V
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123108 (((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylam...) Show SMILES Cn1nc(Nc2nc(N[C@H](CO)C3CCCCC3)nc3n[nH]cc23)cc1C(C)(C)C |r| Show InChI InChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50447300 (CHEMBL3114207) Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C20H25N5O4S/c1-5-21-19(28)23-20-22-15-11-14(17(27)25(12(2)3)18(15)30-20)13-6-7-24(8-9-29-4)16(26)10-13/h6-7,10-12H,5,8-9H2,1-4H3,(H2,21,22,23,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins				Bioorg Med Chem Lett 24: 870-9 (2014) Article DOI: 10.1016/j.bmcl.2013.12.080 BindingDB Entry DOI: 10.7270/Q2K9390V
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123127 ((R)-((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCOC(CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18?,20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123111 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498082 (CHEMBL3394237) Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1)-c1c2COc3ccccc3-c2[nH]c(=O)c1C#N Show InChI InChI=1S/C21H15N3O5S/c1-30(27,28)24-20(25)13-8-6-12(7-9-13)18-15(10-22)21(26)23-19-14-4-2-3-5-17(14)29-11-16(18)19/h2-9H,11H2,1H3,(H,23,26)(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay				J Med Chem 58: 753-66 (2015) Article DOI: 10.1021/jm5012947 BindingDB Entry DOI: 10.7270/Q2JS9TD7
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498089 (CHEMBL3394162) Show SMILES OC(=O)c1ccc(cc1)-c1c2CCc3ccccc3-c2[nH]c(=O)c1C#N Show InChI InChI=1S/C21H14N2O3/c22-11-17-18(13-5-7-14(8-6-13)21(25)26)16-10-9-12-3-1-2-4-15(12)19(16)23-20(17)24/h1-8H,9-10H2,(H,23,24)(H,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay				J Med Chem 58: 753-66 (2015) Article DOI: 10.1021/jm5012947 BindingDB Entry DOI: 10.7270/Q2JS9TD7
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123121 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C22H27N9O3/c1-22(2,3)16-10-17(29-31(16)4)25-18-14-11-23-28-19(14)27-20(26-18)24-15(12-34-21(32)30-33)13-8-6-5-7-9-13/h5-11,15,33H,12H2,1-4H3,(H,30,32)(H3,23,24,25,26,27,28,29)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50447305 (CHEMBL3114200) Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(OC)c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H21N5O3S/c1-5-20-17(25)22-18-21-14-7-13(11-6-12(26-4)9-19-8-11)15(24)23(10(2)3)16(14)27-18/h6-10H,5H2,1-4H3,(H2,20,21,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins				Bioorg Med Chem Lett 24: 870-9 (2014) Article DOI: 10.1016/j.bmcl.2013.12.080 BindingDB Entry DOI: 10.7270/Q2K9390V
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498090 (CHEMBL3394161) Show SMILES CC(C)c1ccc(COc2cccc(c2)-c2cc(-c3ccc(cc3)C(O)=O)c(C#N)c(=O)[nH]2)cc1 Show InChI InChI=1S/C29H24N2O4/c1-18(2)20-8-6-19(7-9-20)17-35-24-5-3-4-23(14-24)27-15-25(26(16-30)28(32)31-27)21-10-12-22(13-11-21)29(33)34/h3-15,18H,17H2,1-2H3,(H,31,32)(H,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay				J Med Chem 58: 753-66 (2015) Article DOI: 10.1021/jm5012947 BindingDB Entry DOI: 10.7270/Q2JS9TD7
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123113 ((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cc1cc(on1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1 Show InChI InChI=1S/C19H25N9O2/c1-10-6-13(30-27-10)12(9-29)21-18-23-16(11-8-20-25-17(11)24-18)22-15-7-14(19(2,3)4)28(5)26-15/h6-8,12,29H,9H2,1-5H3,(H3,20,21,22,23,24,25,26)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123126 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN3CCC(=O)N3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-14-21(35-37(20)4)31-23-18-15-29-34-24(18)33-25(32-23)30-19(17-8-6-5-7-9-17)16-41-26(40)28-11-13-38-12-10-22(39)36-38/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,28,40)(H,36,39)(H3,29,30,31,32,33,34,35)/t19-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123120 ((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccncc3Cl)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C20H24ClN9O/c1-20(2,3)15-7-16(29-30(15)4)25-17-12-8-23-28-18(12)27-19(26-17)24-14(10-31)11-5-6-22-9-13(11)21/h5-9,14,31H,10H2,1-4H3,(H3,23,24,25,26,27,28,29)/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123115 ((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccccn3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C20H25N9O/c1-20(2,3)15-9-16(28-29(15)4)24-17-12-10-22-27-18(12)26-19(25-17)23-14(11-30)13-7-5-6-8-21-13/h5-10,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28)/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123112 ((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123105 ((S)-2-(4-(5-tert-butyl-1H-pyrazol-3-ylamino)-1H-py...) Show SMILES CC(C)c1cc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc3n[nH]cc23)[nH]n1 |r| Show InChI InChI=1S/C19H28N8O/c1-11(2)14-8-16(26-25-14)22-17-13-9-20-27-18(13)24-19(23-17)21-15(10-28)12-6-4-3-5-7-12/h8-9,11-12,15,28H,3-7,10H2,1-2H3,(H4,20,21,22,23,24,25,26,27)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50447297 (CHEMBL3114210) Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn4ncnc4c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H19N7O2S/c1-4-19-17(27)23-18-22-13-8-12(15(26)25(10(2)3)16(13)28-18)11-5-6-24-14(7-11)20-9-21-24/h5-10H,4H2,1-3H3,(H2,19,22,23,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins				Bioorg Med Chem Lett 24: 870-9 (2014) Article DOI: 10.1016/j.bmcl.2013.12.080 BindingDB Entry DOI: 10.7270/Q2K9390V
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123116 ((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3cccnc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C20H25N9O/c1-20(2,3)15-8-16(28-29(15)4)24-17-13-10-22-27-18(13)26-19(25-17)23-14(11-30)12-6-5-7-21-9-12/h5-10,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28)/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123104 ((S)-2-cyclohexyl-2-(4-(5-isopropyl-1H-pyrazol-3-yl...) Show SMILES CC(C)c1cc(Nc2nc(N[C@H](CO)C3CCCCC3)nc3n[nH]cc23)[nH]n1 |r| Show InChI InChI=1S/C19H28N8O/c1-11(2)14-8-16(26-25-14)22-17-13-9-20-27-18(13)24-19(23-17)21-15(10-28)12-6-4-3-5-7-12/h8-9,11-12,15,28H,3-7,10H2,1-2H3,(H4,20,21,22,23,24,25,26,27)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123106 ((R)-2-cyclohexyl-2-(4-(3-isopropyl-1H-pyrazol-5-yl...) Show SMILES CC(C)(C)c1cc(Nc2nc(NC(CO)C3CCCCC3)nc3n[nH]cc23)[nH]n1 Show InChI InChI=1S/C20H30N8O/c1-20(2,3)15-9-16(27-26-15)23-17-13-10-21-28-18(13)25-19(24-17)22-14(11-29)12-7-5-4-6-8-12/h9-10,12,14,29H,4-8,11H2,1-3H3,(H4,21,22,23,24,25,26,27,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50447307 (CHEMBL3114198) Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(F)c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C17H18FN5O2S/c1-4-20-16(25)22-17-21-13-6-12(10-5-11(18)8-19-7-10)14(24)23(9(2)3)15(13)26-17/h5-9H,4H2,1-3H3,(H2,20,21,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins				Bioorg Med Chem Lett 24: 870-9 (2014) Article DOI: 10.1016/j.bmcl.2013.12.080 BindingDB Entry DOI: 10.7270/Q2K9390V
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123112 ((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50447296 (CHEMBL3114191) Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc4ncnn4c3)c(=O)n(C(C)C)c2s1 Show InChI InChI=1S/C18H19N7O2S/c1-4-19-17(27)23-18-22-13-7-12(15(26)25(10(2)3)16(13)28-18)11-5-6-14-20-9-21-24(14)8-11/h5-10H,4H2,1-3H3,(H2,19,22,23,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins				Bioorg Med Chem Lett 24: 870-9 (2014) Article DOI: 10.1016/j.bmcl.2013.12.080 BindingDB Entry DOI: 10.7270/Q2K9390V
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123109 (2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-...) Show SMILES Cn1nc(Nc2nc(NC(CO)C3CCOCC3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C20H30N8O2/c1-20(2,3)15-9-16(27-28(15)4)23-17-13-10-21-26-18(13)25-19(24-17)22-14(11-29)12-5-7-30-8-6-12/h9-10,12,14,29H,5-8,11H2,1-4H3,(H3,21,22,23,24,25,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123110 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1 Show InChI InChI=1S/C18H28N8O/c1-10(2)12(9-27)20-17-22-15(11-8-19-24-16(11)23-17)21-14-7-13(18(3,4)5)26(6)25-14/h7-8,10,12,27H,9H2,1-6H3,(H3,19,20,21,22,23,24,25)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50447311 (CHEMBL3114223) Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CCOCC3)c2s1 Show InChI InChI=1S/C20H23N5O3S/c1-2-22-19(27)24-20-23-16-10-15(14-4-3-7-21-11-14)17(26)25(18(16)29-20)12-13-5-8-28-9-6-13/h3-4,7,10-11,13H,2,5-6,8-9,12H2,1H3,(H2,22,23,24,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins				Bioorg Med Chem Lett 24: 870-9 (2014) Article DOI: 10.1016/j.bmcl.2013.12.080 BindingDB Entry DOI: 10.7270/Q2K9390V
					More data for this Ligand-Target Pair

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