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BDBM50418571

E3L055504
Internal ID: BDB055504
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055504/BDB055504.sdf
Basic Properties
Compound ID
E3L055504
Internal ID
BDB055504
Molecular formula
C31H30N2O4
Molecular weight
494.591000
Exact mass
494.220557
XLogP
5.6043
TPSA
88.5200
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 6.50000000 nM
4 activity record(s) imported
InChIKey
LTQRPVFZQDTKGR-LJAQVGFWSA-N
SMILES
CCc1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nc1
Aliases
BDBM50418571 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid (source_name) BDBM50418571 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50418571 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418571 Open - 10.1021/jm9804127; 10.1016/j.ejmech.2007.03.004 PMID: 9836620; 17482722
PubChem CID10648889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055504/BDB055504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055504/BDB055504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055504/BDB055504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055504/BDB055504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055504/BDB055504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418571 EC50 50 nM High DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418571 EC50 501 nM Moderate DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418571 Ki 122000000 nM Low DOI: 10.1016/j.ejmech.2007.03.004
PMID: 17482722 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418571 Ki 6.5 nM Very high DOI: 10.1021/jm9804127
PMID: 9836620 		1