Compile Data Set for Download or QSAR

Found 145 hits with Last Name = 'bandodkar' and Initial = 'b'   

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
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50425950 (CHEMBL2311561 | Isoniazid-NAD) Show SMILES NC(=O)C1=CN(C=C[C@H]1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r,c:6,t:3| Show InChI InChI=1S/C27H32N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-40H,8-9H2,(H2,29,41)(H,42,43)(H,44,45)(H2,28,31,32)/t13-,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type Mycobacterium tuberculosis inhA				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					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
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)
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
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
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50442997 (CHEMBL3088172) Show SMILES Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1 |r| Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443004 (CHEMBL3088173) Show SMILES Cc1csc(n1)C(C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1 Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					More data for this Ligand-Target Pair				3D Structure (crystal)
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
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
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
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498057 (CHEMBL3394235) Show SMILES CCNC(=O)Nc1ccc(cc1)-c1c2CCc3c(OC)cccc3-c2[nH]c(=O)c1C#N Show InChI InChI=1S/C24H22N4O3/c1-3-26-24(30)27-15-9-7-14(8-10-15)21-18-12-11-16-17(5-4-6-20(16)31-2)22(18)28-23(29)19(21)13-25/h4-10H,3,11-12H2,1-2H3,(H,28,29)(H2,26,27,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	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
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443005 (CHEMBL3088171) Show SMILES COC(=O)c1cnc2ccc(cc2c1NCCCc1ccccc1)C#N Show InChI InChI=1S/C21H19N3O2/c1-26-21(25)18-14-24-19-10-9-16(13-22)12-17(19)20(18)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14H,5,8,11H2,1H3,(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443007 (CHEMBL1236225 | PT70) Show SMILES CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 Show InChI InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type Mycobacterium tuberculosis inhA				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498060 (CHEMBL3394249) Show SMILES CS(=O)(=O)c1cc([nH]c(=O)c1C#N)-c1cccc(OCc2cccc(Cl)c2)c1 Show InChI InChI=1S/C20H15ClN2O4S/c1-28(25,26)19-10-18(23-20(24)17(19)11-22)14-5-3-7-16(9-14)27-12-13-4-2-6-15(21)8-13/h2-10H,12H2,1H3,(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	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
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50370232 (BA-41166E | L-5103 | RIFAMPIN | Rifadin | Rifampic...) Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:33,t:3,35| Show InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis InhA using NADH and dodecyl coA substrate by LC-MS/MS method				J Med Chem 57: 6572-82 (2014) Article DOI: 10.1021/jm500833f BindingDB Entry DOI: 10.7270/Q23J3FMN
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443002 (CHEMBL3088175) Show SMILES Cc1csc(n1)C(C)(O)c1nnc(Nc2ncn(Cc3c(F)cccc3F)n2)s1 Show InChI InChI=1S/C17H15F2N7OS2/c1-9-7-28-13(21-9)17(2,27)14-23-24-16(29-14)22-15-20-8-26(25-15)6-10-11(18)4-3-5-12(10)19/h3-5,7-8,27H,6H2,1-2H3,(H,22,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498059 (CHEMBL3394250) Show SMILES CC(C)c1ccc(COc2cccc(c2)-c2cc([S+](C)[O-])c(C#N)c(=O)[nH]2)cc1 Show InChI InChI=1S/C23H22N2O3S/c1-15(2)17-9-7-16(8-10-17)14-28-19-6-4-5-18(11-19)21-12-22(29(3)27)20(13-24)23(26)25-21/h4-12,15H,14H2,1-3H3,(H,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	32	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
Pantothenate kinase (Mycobacterium tuberculosis ATCC 25618/H37Rv)	BDBM188493 (Triazole 1e) Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1Cc1ccc(F)cc1 Show InChI InChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...				J Biol Chem 288: 18260-70 (2013) Article DOI: 10.1074/jbc.M113.476473 BindingDB Entry DOI: 10.7270/Q27H1HDX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate kinase (Mycobacterium tuberculosis ATCC 25618/H37Rv)	BDBM188489 (Triazole 1a) Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1C Show InChI InChI=1S/C21H20F4N4O2S/c1-13(26-19(30)16-5-3-4-6-17(16)21(23,24)25)18-27-28-20(29(18)2)32-12-11-31-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,26,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...				J Biol Chem 288: 18260-70 (2013) Article DOI: 10.1074/jbc.M113.476473 BindingDB Entry DOI: 10.7270/Q27H1HDX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498061 (CHEMBL3394247) Show SMILES CS(=O)(=O)c1cc([nH]c(=O)c1C#N)-c1cccc(Br)c1 Show InChI InChI=1S/C13H9BrN2O3S/c1-20(18,19)12-6-11(16-13(17)10(12)7-15)8-3-2-4-9(14)5-8/h2-6H,1H3,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	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
Pantothenate kinase (Mycobacterium tuberculosis ATCC 25618/H37Rv)	BDBM188495 (Biaryl 2a) Show SMILES OC(=O)OCc1ccc(c(CN2CCN(CC2)c2ccccn2)c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C25H24N4O3/c26-16-19-4-7-21(8-5-19)23-9-6-20(18-32-25(30)31)15-22(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...				J Biol Chem 288: 18260-70 (2013) Article DOI: 10.1074/jbc.M113.476473 BindingDB Entry DOI: 10.7270/Q27H1HDX
					More data for this Ligand-Target Pair
Pantothenate kinase (Mycobacterium tuberculosis ATCC 25618/H37Rv)	BDBM188495 (Biaryl 2a) Show SMILES OC(=O)OCc1ccc(c(CN2CCN(CC2)c2ccccn2)c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C25H24N4O3/c26-16-19-4-7-21(8-5-19)23-9-6-20(18-32-25(30)31)15-22(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...				J Biol Chem 288: 18260-70 (2013) Article DOI: 10.1074/jbc.M113.476473 BindingDB Entry DOI: 10.7270/Q27H1HDX
					More data for this Ligand-Target Pair
Pantothenate kinase (Mycobacterium tuberculosis ATCC 25618/H37Rv)	BDBM188492 (Triazole 1d) Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccccc2C)n1C Show InChI InChI=1S/C22H23F3N4O2S/c1-14-8-4-7-11-18(14)31-12-13-32-21-28-27-19(29(21)3)15(2)26-20(30)16-9-5-6-10-17(16)22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...				J Biol Chem 288: 18260-70 (2013) Article DOI: 10.1074/jbc.M113.476473 BindingDB Entry DOI: 10.7270/Q27H1HDX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498062 (CHEMBL3394246) Show SMILES C[S+]([O-])c1cc([nH]c(=O)c1C#N)-c1cccc(Br)c1 Show InChI InChI=1S/C13H9BrN2O2S/c1-19(18)12-6-11(16-13(17)10(12)7-15)8-3-2-4-9(14)5-8/h2-6H,1H3,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	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
Pantothenate kinase (Mycobacterium tuberculosis ATCC 25618/H37Rv)	BDBM188491 (Triazole 1c) Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C Show InChI InChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...				J Biol Chem 288: 18260-70 (2013) Article DOI: 10.1074/jbc.M113.476473 BindingDB Entry DOI: 10.7270/Q27H1HDX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498056 (CHEMBL3394242) Show SMILES CCc1cc2[nH]c(=O)c(C#N)c(-c3ccc(NS(C)(=O)=O)cc3)c2c(C)n1 Show InChI InChI=1S/C19H18N4O3S/c1-4-13-9-16-17(11(2)21-13)18(15(10-20)19(24)22-16)12-5-7-14(8-6-12)23-27(3,25)26/h5-9,23H,4H2,1-3H3,(H,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	200	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)
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM8726 (5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type Mycobacterium tuberculosis inhA				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443001 (CHEMBL3088176) Show SMILES Cc1csc(n1)C(C)(O)c1nnc(NC(=O)Cc2c(F)cccc2F)s1 Show InChI InChI=1S/C16H14F2N4O2S2/c1-8-7-25-13(19-8)16(2,24)14-21-22-15(26-14)20-12(23)6-9-10(17)4-3-5-11(9)18/h3-5,7,24H,6H2,1-2H3,(H,20,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443003 (CHEMBL3088174) Show SMILES Cc1csc(n1)C(C)(O)c1nnc(Nc2cnn(Cc3c(F)cccc3F)c2)s1 Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(22-10)18(2,27)16-24-25-17(29-16)23-11-6-21-26(7-11)8-12-13(19)4-3-5-14(12)20/h3-7,9,27H,8H2,1-2H3,(H,23,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	234	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498080 (CHEMBL3394245) Show SMILES C[S+]([O-])c1cc([nH]c(=O)c1C#N)-c1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C14H9F3N2O3S/c1-23(21)12-6-11(19-13(20)10(12)7-18)8-3-2-4-9(5-8)22-14(15,16)17/h2-6H,1H3,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	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)	BDBM50498074 (CHEMBL3394155) Show SMILES CCNC(=O)Nc1ccc(cc1)-c1cc([nH]c(=O)c1C#N)-c1cccc(OC)c1 Show InChI InChI=1S/C22H20N4O3/c1-3-24-22(28)25-16-9-7-14(8-10-16)18-12-20(26-21(27)19(18)13-23)15-5-4-6-17(11-15)29-2/h4-12H,3H2,1-2H3,(H,26,27)(H2,24,25,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	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)	BDBM50498079 (CHEMBL3394248) Show SMILES CC(C)CCOc1cccc(c1)-c1cc([S+](C)[O-])c(C#N)c(=O)[nH]1 Show InChI InChI=1S/C18H20N2O3S/c1-12(2)7-8-23-14-6-4-5-13(9-14)16-10-17(24(3)22)15(11-19)18(21)20-16/h4-6,9-10,12H,7-8H2,1-3H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	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)	BDBM50498088 (CHEMBL3394240) Show SMILES CCc1cc2[nH]c(=O)c(C#N)c(-c3ccccc3)c2c(C)n1 Show InChI InChI=1S/C18H15N3O/c1-3-13-9-15-16(11(2)20-13)17(12-7-5-4-6-8-12)14(10-19)18(22)21-15/h4-9H,3H2,1-2H3,(H,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	350	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
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50442999 (CHEMBL3087016) Show SMILES Cc1csc(n1)C(C)(O)c1nnc(NCC2CN(Cc3c(F)cccc3F)C(=O)O2)s1 Show InChI InChI=1S/C19H19F2N5O3S2/c1-10-9-30-15(23-10)19(2,28)16-24-25-17(31-16)22-6-11-7-26(18(27)29-11)8-12-13(20)4-3-5-14(12)21/h3-5,9,11,28H,6-8H2,1-2H3,(H,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498085 (CHEMBL3394151) Show SMILES COc1cccc(c1)-c1cc(-c2ccc(cc2)C(O)=O)c(C#N)c(=O)[nH]1 Show InChI InChI=1S/C20H14N2O4/c1-26-15-4-2-3-14(9-15)18-10-16(17(11-21)19(23)22-18)12-5-7-13(8-6-12)20(24)25/h2-10H,1H3,(H,22,23)(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	420	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)
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498073 (CHEMBL3394157) Show SMILES COc1cccc(c1)-c1cc(-c2ccc(NC(C)=O)cc2)c(C#N)c(=O)[nH]1 Show InChI InChI=1S/C21H17N3O3/c1-13(25)23-16-8-6-14(7-9-16)18-11-20(24-21(26)19(18)12-22)15-4-3-5-17(10-15)27-2/h3-11H,1-2H3,(H,23,25)(H,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	430	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
Pantothenate kinase (Mycobacterium tuberculosis ATCC 25618/H37Rv)	BDBM188496 (Biaryl 2b) Show SMILES NC(=O)COc1ccc(c(CN2CCN(CC2)c2ccccn2)c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C25H25N5O2/c26-16-19-4-7-21(8-5-19)23-9-6-20(18-32-25(27)31)15-22(23)17-29-11-13-30(14-12-29)24-3-1-2-10-28-24/h1-10,15H,11-14,17-18H2,(H2,27,31)/p-1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...				J Biol Chem 288: 18260-70 (2013) Article DOI: 10.1074/jbc.M113.476473 BindingDB Entry DOI: 10.7270/Q27H1HDX
					More data for this Ligand-Target Pair
Pantothenate kinase (Mycobacterium tuberculosis ATCC 25618/H37Rv)	BDBM188493 (Triazole 1e) Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1Cc1ccc(F)cc1 Show InChI InChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	690	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...				J Biol Chem 288: 18260-70 (2013) Article DOI: 10.1074/jbc.M113.476473 BindingDB Entry DOI: 10.7270/Q27H1HDX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50020412 (CHEMBL3289811) Show SMILES Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C19H18ClF3N4O3/c20-13-7-10(19(21,22)23)1-2-12(13)15(28)8-27-17-14(25-18(27)24)3-4-16(26-17)30-11-5-6-29-9-11/h1-4,7,11,15,28H,5-6,8-9H2,(H2,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	780	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				J Med Chem 57: 5702-13 (2014) Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498063 (CHEMBL3394244) Show SMILES C[S+]([O-])c1cc([nH]c(=O)c1C#N)-c1cccs1 Show InChI InChI=1S/C11H8N2O2S2/c1-17(15)10-5-8(9-3-2-4-16-9)13-11(14)7(10)6-12/h2-5H,1H3,(H,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	820	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
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443000 (CHEMBL3087015) Show SMILES Cc1csc(n1)C(C)(O)c1nnc(Nc2cc(C3CC3)n(Cc3c(F)cccc3F)n2)s1 Show InChI InChI=1S/C21H20F2N6OS2/c1-11-10-31-18(24-11)21(2,30)19-26-27-20(32-19)25-17-8-16(12-6-7-12)29(28-17)9-13-14(22)4-3-5-15(13)23/h3-5,8,10,12,30H,6-7,9H2,1-2H3,(H,25,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	970	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443006 (CHEMBL3088170) Show SMILES O=C1CC(CN1C1CCCCC1)c1nc2ccccc2n1Cc1ccccc1 Show InChI InChI=1S/C24H27N3O/c28-23-15-19(17-26(23)20-11-5-2-6-12-20)24-25-21-13-7-8-14-22(21)27(24)16-18-9-3-1-4-10-18/h1,3-4,7-10,13-14,19-20H,2,5-6,11-12,15-17H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
					More data for this Ligand-Target Pair
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498065 (CHEMBL3394241) Show SMILES CCCc1cc2[nH]c(=O)c(C#N)c(-c3ccccc3)c2c(C)n1 Show InChI InChI=1S/C19H17N3O/c1-3-7-14-10-16-17(12(2)21-14)18(13-8-5-4-6-9-13)15(11-20)19(23)22-16/h4-6,8-10H,3,7H2,1-2H3,(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+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
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498058 (CHEMBL3394153) Show SMILES COc1cccc(c1)-c1cc(-c2ccc(N)cc2)c(C#N)c(=O)[nH]1 Show InChI InChI=1S/C19H15N3O2/c1-24-15-4-2-3-13(9-15)18-10-16(17(11-20)19(23)22-18)12-5-7-14(21)8-6-12/h2-10H,21H2,1H3,(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.01E+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
Pantothenate kinase (Mycobacterium tuberculosis ATCC 25618/H37Rv)	BDBM188494 (Triazole 1f) Show SMILES CC(NC(=O)c1c(F)cccc1F)c1nnc(SCCOc2ccc(F)cc2)n1C Show InChI InChI=1S/C20H19F3N4O2S/c1-12(24-19(28)17-15(22)4-3-5-16(17)23)18-25-26-20(27(18)2)30-11-10-29-14-8-6-13(21)7-9-14/h3-9,12H,10-11H2,1-2H3,(H,24,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...				J Biol Chem 288: 18260-70 (2013) Article DOI: 10.1074/jbc.M113.476473 BindingDB Entry DOI: 10.7270/Q27H1HDX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantothenate kinase (Mycobacterium tuberculosis ATCC 25618/H37Rv)	BDBM188490 (Triazole 1b) Show SMILES CC(NC(=O)c1ccccc1Cl)c1nnc(SCCOc2ccc(F)cc2)n1C Show InChI InChI=1S/C20H20ClFN4O2S/c1-13(23-19(27)16-5-3-4-6-17(16)21)18-24-25-20(26(18)2)29-12-11-28-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...				J Biol Chem 288: 18260-70 (2013) Article DOI: 10.1074/jbc.M113.476473 BindingDB Entry DOI: 10.7270/Q27H1HDX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498094 (CHEMBL3394154) Show SMILES COc1cccc(c1)-c1cc(-c2cccc(N)c2)c(C#N)c(=O)[nH]1 Show InChI InChI=1S/C19H15N3O2/c1-24-15-7-3-5-13(9-15)18-10-16(17(11-20)19(23)22-18)12-4-2-6-14(21)8-12/h2-10H,21H2,1H3,(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+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
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498091 (CHEMBL3394160) Show SMILES COc1cccc(c1)-c1cc(c(C)c(=O)[nH]1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C20H17NO4/c1-12-17(13-6-8-14(9-7-13)20(23)24)11-18(21-19(12)22)15-4-3-5-16(10-15)25-2/h3-11H,1-2H3,(H,21,22)(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50499991 (CHEMBL3742347) Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair

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