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Compile Data Set for Download or QSAR

Found 16 hits from Birla Institute of Technology& Science - Pilani   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026388
PNG
(CHEMBL3331278)
Show SMILES Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)Nc1ccccc1
Show InChI InChI=1S/C17H14ClN3O2/c1-11-19-15-8-7-12(18)9-14(15)17(23)21(11)10-16(22)20-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,22)
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n/an/a 3.12E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026396
PNG
(CHEMBL3331275)
Show SMILES Clc1ccc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1
Show InChI InChI=1S/C15H12ClN3O3/c16-10-3-4-13-12(6-10)15(21)19(9-18-13)8-14(20)17-7-11-2-1-5-22-11/h1-6,9H,7-8H2,(H,17,20)
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n/an/a 3.12E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026423
PNG
(CHEMBL3331282)
Show SMILES Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)NCc1ccco1
Show InChI InChI=1S/C16H14ClN3O3/c1-10-19-14-5-4-11(17)7-13(14)16(22)20(10)9-15(21)18-8-12-3-2-6-23-12/h2-7H,8-9H2,1H3,(H,18,21)
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n/an/a 4.52E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026397
PNG
(CHEMBL3331274)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)Cn2cnc3ccc(Cl)cc3c2=O)c1
Show InChI InChI=1S/C17H10Cl2F3N3O2/c18-10-2-4-13-11(6-10)16(27)25(8-23-13)7-15(26)24-14-5-9(17(20,21)22)1-3-12(14)19/h1-6,8H,7H2,(H,24,26)
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n/an/a 4.56E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026427
PNG
(CHEMBL3331293)
Show SMILES [O-][N+](=O)c1ccc2nc(CNC(=O)Cn3cnc4ccccc4c3=O)sc2c1
Show InChI InChI=1S/C18H13N5O4S/c24-16(9-22-10-20-13-4-2-1-3-12(13)18(22)25)19-8-17-21-14-6-5-11(23(26)27)7-15(14)28-17/h1-7,10H,8-9H2,(H,19,24)
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n/an/a 5.12E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026424
PNG
(CHEMBL3331283)
Show SMILES Cc1nc2ccccc2c(=O)n1CC(=O)NCc1cccs1
Show InChI InChI=1S/C16H15N3O2S/c1-11-18-14-7-3-2-6-13(14)16(21)19(11)10-15(20)17-9-12-5-4-8-22-12/h2-8H,9-10H2,1H3,(H,17,20)
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n/an/a 6.01E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026428
PNG
(CHEMBL3331295)
Show SMILES Cc1nc2ccccc2c(=O)n1CC(=O)NCc1nc2ccc(cc2s1)[N+]([O-])=O
Show InChI InChI=1S/C19H15N5O4S/c1-11-21-14-5-3-2-4-13(14)19(26)23(11)10-17(25)20-9-18-22-15-7-6-12(24(27)28)8-16(15)29-18/h2-8H,9-10H2,1H3,(H,20,25)
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n/an/a 6.16E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026425
PNG
(CHEMBL3331284)
Show SMILES Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)NCc1cccs1
Show InChI InChI=1S/C16H14ClN3O2S/c1-10-19-14-5-4-11(17)7-13(14)16(22)20(10)9-15(21)18-8-12-3-2-6-23-12/h2-7H,8-9H2,1H3,(H,18,21)
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n/an/a 6.76E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026422
PNG
(CHEMBL3331281)
Show SMILES Cc1nc2ccccc2c(=O)n1CC(=O)NCc1ccco1
Show InChI InChI=1S/C16H15N3O3/c1-11-18-14-7-3-2-6-13(14)16(21)19(11)10-15(20)17-9-12-5-4-8-22-12/h2-8H,9-10H2,1H3,(H,17,20)
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PubMed
n/an/a 6.86E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026395
PNG
(CHEMBL3331276)
Show SMILES Clc1ccc2ncn(CC(=O)NCc3cccs3)c(=O)c2c1
Show InChI InChI=1S/C15H12ClN3O2S/c16-10-3-4-13-12(6-10)15(21)19(9-18-13)8-14(20)17-7-11-2-1-5-22-11/h1-6,9H,7-8H2,(H,17,20)
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n/an/a 7.12E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026421
PNG
(CHEMBL3331280)
Show SMILES Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)Nc1cc(ccc1Cl)C(C)(F)F
Show InChI InChI=1S/C19H15Cl2F2N3O2/c1-10-24-15-6-4-12(20)8-13(15)18(28)26(10)9-17(27)25-16-7-11(19(2,22)23)3-5-14(16)21/h3-8H,9H2,1-2H3,(H,25,27)
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n/an/a 7.16E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026403
PNG
(CHEMBL3331272)
Show SMILES Clc1ccc2ncn(CC(=O)Nc3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C16H12ClN3O2/c17-11-6-7-14-13(8-11)16(22)20(10-18-14)9-15(21)19-12-4-2-1-3-5-12/h1-8,10H,9H2,(H,19,21)
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n/an/a 7.78E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026400
PNG
(CHEMBL3331273)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)Cn2cnc3ccccc3c2=O)c1
Show InChI InChI=1S/C17H11ClF3N3O2/c18-12-6-5-10(17(19,20)21)7-14(12)23-15(25)8-24-9-22-13-4-2-1-3-11(13)16(24)26/h1-7,9H,8H2,(H,23,25)
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n/an/a 8.16E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026426
PNG
(CHEMBL3331292)
Show SMILES Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)NCc1nc2ccccc2s1
Show InChI InChI=1S/C19H15ClN4O2S/c1-11-22-14-7-6-12(20)8-13(14)19(26)24(11)10-17(25)21-9-18-23-15-4-2-3-5-16(15)27-18/h2-8H,9-10H2,1H3,(H,21,25)
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n/an/a 8.36E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026393
PNG
(CHEMBL3331277)
Show SMILES Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccccc1
Show InChI InChI=1S/C17H15N3O2/c1-12-18-15-10-6-5-9-14(15)17(22)20(12)11-16(21)19-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,21)
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n/an/a 8.92E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50026420
PNG
(CHEMBL3331279)
Show SMILES Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cc(ccc1Cl)C(C)(F)F
Show InChI InChI=1S/C19H16ClF2N3O2/c1-11-23-15-6-4-3-5-13(15)18(27)25(11)10-17(26)24-16-9-12(19(2,21)22)7-8-14(16)20/h3-9H,10H2,1-2H3,(H,24,26)
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n/an/a 9.06E+3n/an/an/an/an/an/a



Birla Institute of Technology& Science - Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotome...


Eur J Med Chem 86: 613-27 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.028
BindingDB Entry DOI: 10.7270/Q2SJ1N7N
More data for this
Ligand-Target Pair