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Related entries of code: 2pjl
Entries with 90% protein sequence similarity cutoff in PDBbind
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No similar entries are found!
Complexes with the same small molecule ligand
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No complexes with the same small molecule ligand are found!

Entry Information
PDB ID2pjl
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Nameligand binding domain of Human Estrogen-Related Receptor alpha (C325S)
Ligand Name047
EC.Number E.C.-.-.-.-
Resolution 2.3(Å)
Affinity (Kd/Ki/IC50)IC50=190nM
Release Year2007
Protein/NA SequenceCheck fasta file
Primary Reference (2007) J. Biol. Chem., Vol.282, pp.23231-23239
Ligand Properties
Formula C23H29N2
Molecular Weight 333.490
Exact Mass 333.233
No. of atoms 54
No. of bonds 57
Polar Surface Area 21.54
LOGP Value 5.76      (Computed with XLOGP3)
4.58      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 0
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 2
No. of Rings: 4
Canonical SMILES
InChI String

Links to External Databases
RCSB PDBThe mother database
PDBsumEnhanced annotations on PDB entries
PubchemComprehensive collection of chemical and biological data
UniProtKB ACUniProt accession number (AC): P11474  
Entrez Gene IDNCBI Entrez Gene ID: 2101  
ASDInformation of known allosteric effects of PDB entries

 
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