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PDB code 2B36

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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)
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
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
DrugBank
PDB
Article
PubMed
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...


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

  (269/269 = 100%)
(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
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
DrugBank
PDB
Article
PubMed
n/an/a 17n/an/an/an/a6.822



SUNY Stony Brook



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


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

Similar Ligands in BindingDB*

Found 2 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)
BDBM16295
PNG
(4PP | 5-Butyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...)
Show SMILES CCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C16H18O2/c1-2-3-7-13-10-11-16(15(17)12-13)18-14-8-5-4-6-9-14/h4-6,8-12,17H,2-3,7H2,1H3
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 80n/an/an/an/a6.822



SUNY Stony Brook



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


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

  (269/269 = 100%)
(Mycobacterium tuberculosis)
BDBM16294
PNG
(2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...)
Show SMILES CCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C14H14O2/c1-2-11-8-9-14(13(15)10-11)16-12-6-4-3-5-7-12/h3-10,15H,2H2,1H3
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 2.00E+3n/an/an/an/a6.822



SUNY Stony Brook



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


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

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