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PDB code 4LCJ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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
C-terminal-binding protein 2

  (334/339 = 99%)
(Homo sapiens (Human))
BDBM154571
PNG
(4-Methylthio 2-oxobutyric acid (MTOB))
Show SMILES CSCCC(=O)C(O)=O
Show InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 3.00E+5n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus...


Bioorg Med Chem 24: 2707-15 (2016)


Article DOI: 10.1016/j.bmc.2016.04.037
BindingDB Entry DOI: 10.7270/Q28P62FX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-terminal-binding protein 2 (CtBP2)

  (334/339 = 99%)
(Homo sapiens (Human))
BDBM154571
PNG
(4-Methylthio 2-oxobutyric acid (MTOB))
Show SMILES CSCCC(=O)C(O)=O
Show InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 2.96E+6n/an/an/a8.5n/a



University of Massachusetts Medical School



Assay Description
Purified CtBP2 was dialyzed overnight against 500 mL of 50 mM glycylglycine at pH 8.5, 300 mM NaCl, 1 mM EDTA, and 2 mM TCEP, with or without 1.5 mM ...


ACS Chem Biol 10: 1118-27 (2015)


Article DOI: 10.1021/cb500820b
BindingDB Entry DOI: 10.7270/Q2416VTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-terminal-binding protein 1 (CtBP1)

  (292/332 = 88%)
(Homo sapiens (Human))
BDBM154571
PNG
(4-Methylthio 2-oxobutyric acid (MTOB))
Show SMILES CSCCC(=O)C(O)=O
Show InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 1.26E+6n/an/an/a7.5n/a



University of Massachusetts Medical School



Assay Description
Purified CtBP2 was dialyzed overnight against 500 mL of 50 mM glycylglycine at pH 8.5, 300 mM NaCl, 1 mM EDTA, and 2 mM TCEP, with or without 1.5 mM ...


ACS Chem Biol 10: 1118-27 (2015)


Article DOI: 10.1021/cb500820b
BindingDB Entry DOI: 10.7270/Q2416VTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Identical Ligands in BindingDB

Found 2 hits Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
C-terminal-binding protein 1 (CtBP1)  (292/332 = 88%)

(Homo sapiens (Human))
BDBM154571
JPEG
(4-Methylthio 2-oxobutyric acid (MTOB))
GoogleScholar
PDB
DrugBank
KEGG
PC cid
PC sid
PDB
-1632.2-47.32.857.520



University of Massachusetts Medical School





ACS Chem Biol 10: 1118-27 (2015)

C-terminal-binding protein 2 (CtBP2)  (334/339 = 99%)

(Homo sapiens (Human))
BDBM154571
JPEG
(4-Methylthio 2-oxobutyric acid (MTOB))
GoogleScholar
PDB
DrugBank
KEGG
PC cid
PC sid
PDB
-14n/a-142.498.520



University of Massachusetts Medical School





ACS Chem Biol 10: 1118-27 (2015)


Similar Ligands in BindingDB*

Found 2 hits Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
C-terminal-binding protein 1 (CtBP1)  (292/332 = 88%)

(Homo sapiens (Human))
BDBM154571
JPEG
(4-Methylthio 2-oxobutyric acid (MTOB))
GoogleScholar
PDB
DrugBank
KEGG
PC cid
PC sid
PDB
-1632.2-47.32.857.520



University of Massachusetts Medical School





ACS Chem Biol 10: 1118-27 (2015)

C-terminal-binding protein 2 (CtBP2)  (334/339 = 99%)

(Homo sapiens (Human))
BDBM154571
JPEG
(4-Methylthio 2-oxobutyric acid (MTOB))
GoogleScholar
PDB
DrugBank
KEGG
PC cid
PC sid
PDB
-14n/a-142.498.520



University of Massachusetts Medical School





ACS Chem Biol 10: 1118-27 (2015)

Search BindingMOAD for More Affinity Data:

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