Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
C-terminal-binding protein 2   (289/326 = 89%)† (Homo sapiens (Human))	BDBM154571 (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 Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	Purchase DrugBank KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.00E+5	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
C-terminal-binding protein 2 (CtBP2)   (289/326 = 89%)† (Homo sapiens (Human))	BDBM154571 (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 Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	Purchase DrugBank KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	2.96E+6	n/a	n/a	n/a	8.5	n/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 Structure (crystal)
C-terminal-binding protein 1 (CtBP1)   (326/326 = 100%)† (Homo sapiens (Human))	BDBM154571 (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 Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar	Purchase DrugBank KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	1.26E+6	n/a	n/a	n/a	7.5	n/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 Structure (crystal)

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