BDBM50036210 (2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid::CHEMBL118715

SMILES: O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O

InChI Key: InChIKey=ZMJBYMUCKBYSCP-CVYQJGLWSA-N

Data: 5 KI  1 IC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50036210   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
ATP-citrate synthase (Rattus norvegicus)	BDBM50036210 ((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...) Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Reversible binding potential for rat ATP-Citrate Lyase as carbon-carbon bond cleavage activity in citrate substrate				J Med Chem 38: 537-43 (1995) BindingDB Entry DOI: 10.7270/Q21Z43GM
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-citrate synthase (Rattus norvegicus)	BDBM50036210 ((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...) Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wayne State University Curated by ChEMBL					Assay Description Inhibition of rat liver ACLY				J Med Chem 54: 5615-38 (2011) Article DOI: 10.1021/jm2005805 BindingDB Entry DOI: 10.7270/Q21N8261
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-citrate synthase (Rattus norvegicus)	BDBM50036210 ((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...) Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of rat liver ACLY				Eur J Med Chem 157: 1276-1291 (2018) Article DOI: 10.1016/j.ejmech.2018.09.001 BindingDB Entry DOI: 10.7270/Q2N0197R
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-citrate synthase (Rattus norvegicus)	BDBM50036210 ((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...) Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wayne State University Curated by ChEMBL					Assay Description Inhibition of rat liver ACLY by fluorimetric analysis				J Med Chem 54: 5615-38 (2011) Article DOI: 10.1021/jm2005805 BindingDB Entry DOI: 10.7270/Q21N8261
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-citrate synthase (Homo sapiens (Human))	BDBM50036210 ((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...) Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Competitive inhibition of human liver ACLY using varying levels of citrate as substrate				Eur J Med Chem 157: 1276-1291 (2018) Article DOI: 10.1016/j.ejmech.2018.09.001 BindingDB Entry DOI: 10.7270/Q2N0197R
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-citrate synthase (Homo sapiens (Human))	BDBM50036210 ((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...) Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant ATP-citrate lyase				Bioorg Med Chem Lett 17: 3208-11 (2007) Article DOI: 10.1016/j.bmcl.2007.03.017 BindingDB Entry DOI: 10.7270/Q27P8Z26
					More data for this Ligand-Target Pair				3D Structure (crystal)