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Compile Data Set for Download or QSAR

Found 330 hits Enz. Inhib. hit(s) with Target = 'Enoyl-ACP Reductase (InhA)' AND taxid = 83332   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16300
PNG
(INH-NAD Adduct | ISONICOTINIC-ACETYL-NICOTINAMIDE-...)
Show SMILES NC(=O)C1=CN(C=C[C@@H]1C(=O)c1ccncc1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
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+/m0/s1
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0.75 -51.6n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50425950
PNG
(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
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
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0.75n/an/an/an/an/an/an/an/a



Kyushu Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis InhA


Eur J Med Chem 60: 333-9 (2013)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50425950
PNG
(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
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
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0.75n/an/an/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis inhA


J Med Chem 56: 8533-42 (2013)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
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1n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Enoyl-[acyl-carrier-protein] reductase


J Med Chem 51: 2606-12 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373342
PNG
(CHEMBL428967)
Show SMILES CCCCCCc1ccc(Oc2ccccc2NC(=O)c2ccno2)c(O)c1
Show InChI InChI=1S/C22H24N2O4/c1-2-3-4-5-8-16-11-12-20(18(25)15-16)27-19-10-7-6-9-17(19)24-22(26)21-13-14-23-28-21/h6-7,9-15,25H,2-5,8H2,1H3,(H,24,26)
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373340
PNG
(CHEMBL260399)
Show SMILES CCCCCCc1ccc(Oc2ccc(NC(=O)c3ccno3)cc2)c(O)c1
Show InChI InChI=1S/C22H24N2O4/c1-2-3-4-5-6-16-7-12-20(19(25)15-16)27-18-10-8-17(9-11-18)24-22(26)21-13-14-23-28-21/h7-15,25H,2-6H2,1H3,(H,24,26)
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373334
PNG
(CHEMBL258932)
Show SMILES CCCCCCc1ccc(Oc2cnccn2)c(O)c1
Show InChI InChI=1S/C16H20N2O2/c1-2-3-4-5-6-13-7-8-15(14(19)11-13)20-16-12-17-9-10-18-16/h7-12,19H,2-6H2,1H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373339
PNG
(CHEMBL261355)
Show SMILES CCCCCCc1ccc(Oc2ccc(CN3CCN(C)CC3)cc2)c(O)c1
Show InChI InChI=1S/C24H34N2O2/c1-3-4-5-6-7-20-10-13-24(23(27)18-20)28-22-11-8-21(9-12-22)19-26-16-14-25(2)15-17-26/h8-13,18,27H,3-7,14-17,19H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373351
PNG
(CHEMBL408149)
Show SMILES CCCCCCc1ccc(Oc2ccccc2CN2CCN(C)CC2)c(O)c1
Show InChI InChI=1S/C24H34N2O2/c1-3-4-5-6-9-20-12-13-24(22(27)18-20)28-23-11-8-7-10-21(23)19-26-16-14-25(2)15-17-26/h7-8,10-13,18,27H,3-6,9,14-17,19H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373333
PNG
(CHEMBL264679)
Show SMILES CCCCCCc1ccc(Oc2ccccn2)c(O)c1
Show InChI InChI=1S/C17H21NO2/c1-2-3-4-5-8-14-10-11-16(15(19)13-14)20-17-9-6-7-12-18-17/h6-7,9-13,19H,2-5,8H2,1H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373354
PNG
(CHEMBL404984)
Show SMILES CCCCCCc1ccc(Oc2cccc(N)c2)c(O)c1
Show InChI InChI=1S/C18H23NO2/c1-2-3-4-5-7-14-10-11-18(17(20)12-14)21-16-9-6-8-15(19)13-16/h6,8-13,20H,2-5,7,19H2,1H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373350
PNG
(CHEMBL264416)
Show SMILES CCCCCCc1ccc(Oc2cccc(c2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-7-14-10-11-18(17(20)12-14)23-16-9-6-8-15(13-16)19(21)22/h6,8-13,20H,2-5,7H2,1H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373337
PNG
(CHEMBL405655)
Show SMILES CCCCCCc1ccc(Oc2cccnc2)c(O)c1
Show InChI InChI=1S/C17H21NO2/c1-2-3-4-5-7-14-9-10-17(16(19)12-14)20-15-8-6-11-18-13-15/h6,8-13,19H,2-5,7H2,1H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373336
PNG
(CHEMBL259138)
Show SMILES CCCCCCc1ccc(Oc2ccncc2)c(O)c1
Show InChI InChI=1S/C17H21NO2/c1-2-3-4-5-6-14-7-8-17(16(19)13-14)20-15-9-11-18-12-10-15/h7-13,19H,2-6H2,1H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373335
PNG
(CHEMBL258931)
Show SMILES CCCCCCc1ccc(Oc2ncccn2)c(O)c1
Show InChI InChI=1S/C16H20N2O2/c1-2-3-4-5-7-13-8-9-15(14(19)12-13)20-16-17-10-6-11-18-16/h6,8-12,19H,2-5,7H2,1H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373355
PNG
(CHEMBL264415 | PT10)
Show SMILES CCCCCCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16297
PNG
(5-Hexyl-2-phenoxy-phenol | 5-hexyl-2-phenoxylpheno...)
Show SMILES CCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373352
PNG
(CHEMBL262343)
Show SMILES CCCCCCc1ccc(Oc2ccc(NC(=O)C(O)=O)cc2)c(O)c1
Show InChI InChI=1S/C20H23NO5/c1-2-3-4-5-6-14-7-12-18(17(22)13-14)26-16-10-8-15(9-11-16)21-19(23)20(24)25/h7-13,22H,2-6H2,1H3,(H,21,23)(H,24,25)
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373344
PNG
(CHEMBL407324)
Show SMILES CCCCCCc1ccc(Oc2ccccc2NC(=O)C(O)=O)c(O)c1
Show InChI InChI=1S/C20H23NO5/c1-2-3-4-5-8-14-11-12-18(16(22)13-14)26-17-10-7-6-9-15(17)21-19(23)20(24)25/h6-7,9-13,22H,2-5,8H2,1H3,(H,21,23)(H,24,25)
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373345
PNG
(CHEMBL262360)
Show SMILES CCCCCCc1ccc(Oc2ccc(NC(C)=O)cc2)c(O)c1
Show InChI InChI=1S/C20H25NO3/c1-3-4-5-6-7-16-8-13-20(19(23)14-16)24-18-11-9-17(10-12-18)21-15(2)22/h8-14,23H,3-7H2,1-2H3,(H,21,22)
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373346
PNG
(CHEMBL264176)
Show SMILES CCCCCCc1ccc(Oc2ccccc2NC(C)=O)c(O)c1
Show InChI InChI=1S/C20H25NO3/c1-3-4-5-6-9-16-12-13-20(18(23)14-16)24-19-11-8-7-10-17(19)21-15(2)22/h7-8,10-14,23H,3-6,9H2,1-2H3,(H,21,22)
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373353
PNG
(CHEMBL404983)
Show SMILES CCCCCCc1ccc(Oc2cccc(NC(C)=O)c2)c(O)c1
Show InChI InChI=1S/C20H25NO3/c1-3-4-5-6-8-16-11-12-20(19(23)13-16)24-18-10-7-9-17(14-18)21-15(2)22/h7,9-14,23H,3-6,8H2,1-2H3,(H,21,22)
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373343
PNG
(CHEMBL263646)
Show SMILES CCCCCCc1ccc(Oc2cccc(NC(=O)C(O)=O)c2)c(O)c1
Show InChI InChI=1S/C20H23NO5/c1-2-3-4-5-7-14-10-11-18(17(22)12-14)26-16-9-6-8-15(13-16)21-19(23)20(24)25/h6,8-13,22H,2-5,7H2,1H3,(H,21,23)(H,24,25)
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373349
PNG
(CHEMBL264417 | PT12)
Show SMILES CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373350
PNG
(CHEMBL264416)
Show SMILES CCCCCCc1ccc(Oc2cccc(c2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-7-14-10-11-18(17(20)12-14)23-16-9-6-8-15(13-16)19(21)22/h6,8-13,20H,2-5,7H2,1H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373338
PNG
(CHEMBL429332)
Show SMILES CCCCCCc1ccc(Oc2ncccn2)c(OC)c1
Show InChI InChI=1S/C17H22N2O2/c1-3-4-5-6-8-14-9-10-15(16(13-14)20-2)21-17-18-11-7-12-19-17/h7,9-13H,3-6,8H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373356
PNG
(CHEMBL258933)
Show SMILES CCCCCCc1ccc(Oc2nc(OC)cc(OC)n2)c(O)c1
Show InChI InChI=1S/C18H24N2O4/c1-4-5-6-7-8-13-9-10-15(14(21)11-13)24-18-19-16(22-2)12-17(20-18)23-3/h9-12,21H,4-8H2,1-3H3
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373341
PNG
(CHEMBL405653)
Show SMILES CCCCCCc1ccc(Oc2cccc(NC(=O)c3ccno3)c2)c(O)c1
Show InChI InChI=1S/C22H24N2O4/c1-2-3-4-5-7-16-10-11-20(19(25)14-16)27-18-9-6-8-17(15-18)24-22(26)21-12-13-23-28-21/h6,8-15,25H,2-5,7H2,1H3,(H,24,26)
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1n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
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1.10 -50.6n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16297
PNG
(5-Hexyl-2-phenoxy-phenol | 5-hexyl-2-phenoxylpheno...)
Show SMILES CCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3
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9.40 -45.4n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16296
PNG
(5-Pentyl-2-phenoxy-phenol | 5-pentyl-2-phenoxylphe...)
Show SMILES CCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
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11.8 -44.8n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373348
PNG
(CHEMBL264434 | PT13)
Show SMILES CCCCCCc1ccc(Oc2ccccc2N)c(O)c1
Show InChI InChI=1S/C18H23NO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8,19H2,1H3
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16n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373348
PNG
(CHEMBL264434 | PT13)
Show SMILES CCCCCCc1ccc(Oc2ccccc2N)c(O)c1
Show InChI InChI=1S/C18H23NO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8,19H2,1H3
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16n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16299
PNG
(14PP | 2-phenoxy-5-tetradecylphenol)
Show SMILES CCCCCCCCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C26H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-23-20-21-26(25(27)22-23)28-24-18-15-13-16-19-24/h13,15-16,18-22,27H,2-12,14,17H2,1H3
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30.3 -42.5n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373347
PNG
(CHEMBL264175 | PT15)
Show SMILES CCCCCCc1ccc(Oc2ccc(N)cc2)c(O)c1
Show InChI InChI=1S/C18H23NO2/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)21-16-10-8-15(19)9-11-16/h7-13,20H,2-6,19H2,1H3
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40n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50373347
PNG
(CHEMBL264175 | PT15)
Show SMILES CCCCCCc1ccc(Oc2ccc(N)cc2)c(O)c1
Show InChI InChI=1S/C18H23NO2/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)21-16-10-8-15(19)9-11-16/h7-13,20H,2-6,19H2,1H3
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40n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM8726
PNG
(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
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200n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM8726
PNG
(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
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220 -37.6n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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2.10E+3n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis inhA


Bioorg Med Chem 18: 7475-85 (2010)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50448871
PNG
(CHEMBL3125101)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2ccc3COB(O)c3c2)n(CC)n1
Show InChI InChI=1S/C30H32BN5O6/c1-3-20-12-26(36(4-2)34-20)29(38)33-21-13-25(28(37)32-14-18-9-10-19-16-42-31(40)24(19)11-18)35(15-21)30(39)23-17-41-27-8-6-5-7-22(23)27/h5-12,17,21,25,40H,3-4,13-16H2,1-2H3,(H,32,37)(H,33,38)/t21-,25+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...


J Med Chem 57: 1276-88 (2014)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50448867
PNG
(CHEMBL3125235)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2ccccn2)n(CC)n1
Show InChI InChI=1S/C28H30N6O4/c1-3-18-13-24(34(4-2)32-18)27(36)31-20-14-23(26(35)30-15-19-9-7-8-12-29-19)33(16-20)28(37)22-17-38-25-11-6-5-10-21(22)25/h5-13,17,20,23H,3-4,14-16H2,1-2H3,(H,30,35)(H,31,36)/t20-,23+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...


J Med Chem 57: 1276-88 (2014)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50448888
PNG
(CHEMBL3125253)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)Nc2cnn(CC)n2)n(C)n1
Show InChI InChI=1S/C25H28N8O4/c1-4-15-10-19(31(3)29-15)23(34)27-16-11-20(24(35)28-22-12-26-33(5-2)30-22)32(13-16)25(36)18-14-37-21-9-7-6-8-17(18)21/h6-10,12,14,16,20H,4-5,11,13H2,1-3H3,(H,27,34)(H,28,30,35)/t16-,20+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...


J Med Chem 57: 1276-88 (2014)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50448880
PNG
(CHEMBL3125261)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2nc3ccccc3o2)n(C)n1
Show InChI InChI=1S/C29H28N6O5/c1-3-17-12-22(34(2)33-17)28(37)31-18-13-23(27(36)30-14-26-32-21-9-5-7-11-25(21)40-26)35(15-18)29(38)20-16-39-24-10-6-4-8-19(20)24/h4-12,16,18,23H,3,13-15H2,1-2H3,(H,30,36)(H,31,37)/t18-,23+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...


J Med Chem 57: 1276-88 (2014)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50448875
PNG
(CHEMBL3125266)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCC(=O)OC)n(CC)n1
Show InChI InChI=1S/C25H29N5O6/c1-4-15-10-20(30(5-2)28-15)24(33)27-16-11-19(23(32)26-12-22(31)35-3)29(13-16)25(34)18-14-36-21-9-7-6-8-17(18)21/h6-10,14,16,19H,4-5,11-13H2,1-3H3,(H,26,32)(H,27,33)/t16-,19+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...


J Med Chem 57: 1276-88 (2014)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50442997
PNG
(CHEMBL3088172)
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)/t18-/m0/s1
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n/an/a 3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50448868
PNG
(CHEMBL3125104)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCCO)n(CC)n1
Show InChI InChI=1S/C24H29N5O5/c1-3-15-11-20(29(4-2)27-15)23(32)26-16-12-19(22(31)25-9-10-30)28(13-16)24(33)18-14-34-21-8-6-5-7-17(18)21/h5-8,11,14,16,19,30H,3-4,9-10,12-13H2,1-2H3,(H,25,31)(H,26,32)/t16-,19+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...


J Med Chem 57: 1276-88 (2014)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50448870
PNG
(CHEMBL3125102)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2nc(C)no2)n(CC)n1
Show InChI InChI=1S/C26H29N7O5/c1-4-16-10-21(33(5-2)30-16)25(35)29-17-11-20(24(34)27-12-23-28-15(3)31-38-23)32(13-17)26(36)19-14-37-22-9-7-6-8-18(19)22/h6-10,14,17,20H,4-5,11-13H2,1-3H3,(H,27,34)(H,29,35)/t17-,20+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...


J Med Chem 57: 1276-88 (2014)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50443004
PNG
(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)
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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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50448885
PNG
(CHEMBL3125256)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)Nc2ccn(Cc3c(F)cccc3F)n2)n(C)n1
Show InChI InChI=1S/C31H29F2N7O4/c1-3-18-13-25(38(2)36-18)29(41)34-19-14-26(40(15-19)31(43)22-17-44-27-10-5-4-7-20(22)27)30(42)35-28-11-12-39(37-28)16-21-23(32)8-6-9-24(21)33/h4-13,17,19,26H,3,14-16H2,1-2H3,(H,34,41)(H,35,37,42)/t19-,26+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...


J Med Chem 57: 1276-88 (2014)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50448866
PNG
(CHEMBL3125270)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(N)=O)n(CC)n1
Show InChI InChI=1S/C22H25N5O4/c1-3-13-9-18(27(4-2)25-13)21(29)24-14-10-17(20(23)28)26(11-14)22(30)16-12-31-19-8-6-5-7-15(16)19/h5-9,12,14,17H,3-4,10-11H2,1-2H3,(H2,23,28)(H,24,29)/t14-,17+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...


J Med Chem 57: 1276-88 (2014)

More data for this
Ligand-Target Pair
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