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BDBM14672 2-hydroxypropane-1,2,3-tricarboxylic acid::CHEMBL1261::Citrate::Citric Acid::Fragment 2::cid_311

SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O

InChI Key: InChIKey=MOSFIJXAXDLOML-UHFFFAOYSA-N

Data: 1 KI  5 IC50  2 Kd

PDB links: 740 PDB IDs match this monomer. 1 PDB ID contains inhibitors having a similarity of 90% to 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 8 hits for monomerid = 14672   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Beta-lactamase


(Bacillus licheniformis)
BDBM14672
PNG
(2-hydroxypropane-1,2,3-tricarboxylic acid | CHEMBL...)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S//
PDB
MMDB

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PDB
Article
PubMed
4.90E+5n/an/an/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of Bacillus licheniformis BS3 beta-lactamase at pH 5


Bioorg Med Chem Lett 19: 3593-7 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte nuclear factor 4-alpha


(Homo sapiens)
BDBM14672
PNG
(2-hydroxypropane-1,2,3-tricarboxylic acid | CHEMBL...)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S//
PDB
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KEGG

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CHEMBL
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PCBioAssay
n/an/a>3.99E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




Citation and Details
More data for this
Ligand-Target Pair
perilipin-1


(Homo sapiens)
BDBM14672
PNG
(2-hydroxypropane-1,2,3-tricarboxylic acid | CHEMBL...)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S//
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KEGG

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PCBioAssay
n/an/a 3.71E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




Citation and Details
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens)
BDBM14672
PNG
(2-hydroxypropane-1,2,3-tricarboxylic acid | CHEMBL...)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S//
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Article
PubMed
n/an/a 3.00E+5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)

More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM14672
PNG
(2-hydroxypropane-1,2,3-tricarboxylic acid | CHEMBL...)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S//
PDB
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KEGG

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PubMed
n/an/an/a 2.50E+3n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Helicobacter pylori DHQase 2


J Med Chem 49: 1282-90 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM14672
PNG
(2-hydroxypropane-1,2,3-tricarboxylic acid | CHEMBL...)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S//
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KEGG

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Article
PubMed
n/an/an/a 7.30E+3n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Streptomyces coelicolor DHQase 2


J Med Chem 49: 1282-90 (2006)

More data for this
Ligand-Target Pair
Src


(Homo sapiens (human))
BDBM14672
PNG
(2-hydroxypropane-1,2,3-tricarboxylic acid | CHEMBL...)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S//
PDB
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CHEMBL
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PDB
Article
PubMed
n/an/a>4.00E+7n/an/an/an/a7.422



Aventis Pharma



Assay Description
SPA uses 125I as energy donor and scintillant-coated beads as energy acceptor. The labeled ligand is captured by the biotinylated Src-SH2 protein imm...


J Med Chem 46: 5184-95 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
perilipin-5


(Homo sapiens)
BDBM14672
PNG
(2-hydroxypropane-1,2,3-tricarboxylic acid | CHEMBL...)
Show SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S//
SMPDB pathway
KEGG

UniProtKB/SwissProt

antibodypedia
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CHEMBL
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PCBioAssay
n/an/a 5.63E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




Citation and Details
More data for this
Ligand-Target Pair