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PDB code 1P44

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
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)

  (269/269 = 100%)
(Mycobacterium tuberculosis)
BDBM25796
PNG
(5-{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl}-1H...)
Show SMILES O=C(N1CCN(CC1)C1c2ccccc2-c2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
DrugBank
MMDB
PDB
Article
PubMed
n/an/a 200n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 3 hits Enzyme Inhibition Constant Data.   
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)

  (269/269 = 100%)
(Mycobacterium tuberculosis)
BDBM25795
PNG
(1-benzoyl-4-(9H-fluoren-9-yl)piperazine | piperazi...)
Show SMILES O=C(N1CCN(CC1)C1c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C24H22N2O/c27-24(18-8-2-1-3-9-18)26-16-14-25(15-17-26)23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,14-17H2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 90n/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)

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

  (269/269 = 100%)
(Mycobacterium tuberculosis)
BDBM25795
PNG
(1-benzoyl-4-(9H-fluoren-9-yl)piperazine | piperazi...)
Show SMILES O=C(N1CCN(CC1)C1c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C24H22N2O/c27-24(18-8-2-1-3-9-18)26-16-14-25(15-17-26)23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,14-17H2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 183n/an/an/an/an/an/a



Pontif£cia Universidade Cat£lica do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spe...


Eur J Med Chem 90: 436-47 (2015)

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

  (269/269 = 100%)
(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

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output