Affinity Data by PDB ID

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PDB code 4LCE

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	k_off s^-1	k_on 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	PDB 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
Virginia Commonwealth University Curated by ChEMBL					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	PDB 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
University of Massachusetts Medical School					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	PDB KEGG UniProtKB/SwissProt 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
University of Massachusetts Medical School					More data for this Ligand-Target Pair				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 K	pH	Temp °C
C-terminal-binding protein 1 (CtBP1) (326/326 = 100%)^† (Homo sapiens (Human))	BDBM154571 (4-Methylthio 2-oxobutyric acid (MTOB))	GoogleScholar PDB	DrugBank KEGG PC cid PC sid PDB		-16	32.2	-47.3	2.85	7.5	20
University of Massachusetts Medical School	BDBM154571 (4-Methylthio 2-oxobutyric acid (MTOB))	GoogleScholar PDB	DrugBank KEGG PC cid PC sid PDB		ACS Chem Biol 10: 1118-27 (2015)
C-terminal-binding protein 2 (CtBP2) (289/326 = 89%)^† (Homo sapiens (Human))	BDBM154571 (4-Methylthio 2-oxobutyric acid (MTOB))	GoogleScholar PDB	DrugBank KEGG PC cid PC sid PDB		-14	n/a	-14	2.49	8.5	20
University of Massachusetts Medical School	BDBM154571 (4-Methylthio 2-oxobutyric acid (MTOB))	GoogleScholar PDB	DrugBank KEGG PC cid PC sid PDB		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 K	pH	Temp °C
C-terminal-binding protein 1 (CtBP1) (326/326 = 100%)^† (Homo sapiens (Human))	BDBM154571 (4-Methylthio 2-oxobutyric acid (MTOB))	GoogleScholar PDB	DrugBank KEGG PC cid PC sid PDB		-16	32.2	-47.3	2.85	7.5	20
University of Massachusetts Medical School	BDBM154571 (4-Methylthio 2-oxobutyric acid (MTOB))	GoogleScholar PDB	DrugBank KEGG PC cid PC sid PDB		ACS Chem Biol 10: 1118-27 (2015)
C-terminal-binding protein 2 (CtBP2) (289/326 = 89%)^† (Homo sapiens (Human))	BDBM154571 (4-Methylthio 2-oxobutyric acid (MTOB))	GoogleScholar PDB	DrugBank KEGG PC cid PC sid PDB		-14	n/a	-14	2.49	8.5	20
University of Massachusetts Medical School	BDBM154571 (4-Methylthio 2-oxobutyric acid (MTOB))	GoogleScholar PDB	DrugBank KEGG PC cid PC sid PDB		ACS Chem Biol 10: 1118-27 (2015)

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