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13 molecules are shown

Compile data set for download or QSAR
Wt: 342.8
BDBM25780
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Wt: 356.8
BDBM25781
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Wt: 280.3
BDBM25789
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Wt: 313.8
BDBM25790
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Wt: 297.3
BDBM25791
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Wt: 293.4
BDBM25792
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Wt: 293.4
BDBM25793
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Wt: 406.4
BDBM25798
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Wt: 392.4
BDBM25799
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Wt: 280.3
BDBM25773
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Wt: 348.3
BDBM25774
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Wt: 314.8
BDBM25775
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Wt: 266.3
BDBM25772
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 25780,25781,25789,25790,25791,25792,25793,25798,25799,25773,25774,25775,25772   
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)
BDBM25772
PNG
(1-benzoyl-4-phenylpiperazine | piperazine, a1)
Show SMILES O=C(N1CCN(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H18N2O/c20-17(15-7-3-1-4-8-15)19-13-11-18(12-14-19)16-9-5-2-6-10-16/h1-10H,11-14H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.89E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25773
PNG
(1-[(4-methylphenyl)carbonyl]-4-phenylpiperazine | ...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C18H20N2O/c1-15-7-9-16(10-8-15)18(21)20-13-11-19(12-14-20)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.66E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25774
PNG
(1-[(4-methylphenyl)carbonyl]-4-[3-(trifluoromethyl...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N2O/c1-14-5-7-15(8-6-14)18(25)24-11-9-23(10-12-24)17-4-2-3-16(13-17)19(20,21)22/h2-8,13H,9-12H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 6.26E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25775
PNG
(1-(3-chlorophenyl)-4-[(4-methylphenyl)carbonyl]pip...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C18H19ClN2O/c1-14-5-7-15(8-6-14)18(22)21-11-9-20(10-12-21)17-4-2-3-16(19)13-17/h2-8,13H,9-12H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 3.07E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25780
PNG
(1-(3-chlorophenyl)-4-{[4-(propan-2-yl)phenyl]carbo...)
Show SMILES CC(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C20H23ClN2O/c1-15(2)16-6-8-17(9-7-16)20(24)23-12-10-22(11-13-23)19-5-3-4-18(21)14-19/h3-9,14-15H,10-13H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25781
PNG
(1-[(4-tert-butylphenyl)carbonyl]-4-(3-chlorophenyl...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C21H25ClN2O/c1-21(2,3)17-9-7-16(8-10-17)20(25)24-13-11-23(12-14-24)19-6-4-5-18(22)15-19/h4-10,15H,11-14H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25799
PNG
(1-benzoyl-4-[bis(4-fluorophenyl)methyl]piperazine ...)
Show SMILES Fc1ccc(cc1)C(N1CCN(CC1)C(=O)c1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22F2N2O/c25-21-10-6-18(7-11-21)23(19-8-12-22(26)13-9-19)27-14-16-28(17-15-27)24(29)20-4-2-1-3-5-20/h1-13,23H,14-17H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.04E+3n/an/an/an/an/an/a



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25790
PNG
(4-benzyl-1-[(3-chlorophenyl)carbonyl]piperidine | ...)
Show SMILES Clc1cccc(c1)C(=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C19H20ClNO/c20-18-8-4-7-17(14-18)19(22)21-11-9-16(10-12-21)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 7.74E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25791
PNG
(4-benzyl-1-[(2-fluorophenyl)carbonyl]piperidine | ...)
Show SMILES Fc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C19H20FNO/c20-18-9-5-4-8-17(18)19(22)21-12-10-16(11-13-21)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.41E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25792
PNG
(4-benzyl-1-[(4-methylphenyl)carbonyl]piperidine | ...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

DrugBank
PDB
Article
PubMed
n/an/a 5.16E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25793
PNG
(4-benzyl-1-[(3-methylphenyl)carbonyl]piperidine | ...)
Show SMILES Cc1cccc(c1)C(=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H23NO/c1-16-6-5-9-19(14-16)20(22)21-12-10-18(11-13-21)15-17-7-3-2-4-8-17/h2-9,14,18H,10-13,15H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.39E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25798
PNG
(1-[bis(4-fluorophenyl)methyl]-4-[(4-methylphenyl)c...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C25H24F2N2O/c1-18-2-4-21(5-3-18)25(30)29-16-14-28(15-17-29)24(19-6-10-22(26)11-7-19)20-8-12-23(27)13-9-20/h2-13,24H,14-17H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.89E+3n/an/an/an/an/an/a



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25789
PNG
(1-benzoyl-4-benzylpiperazine | piperazine, a18)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C18H20N2O/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16/h1-10H,11-15H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.15E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)