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BDBM50418562

E3L055495
Internal ID: BDB055495
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055495/BDB055495.sdf
Basic Properties
Compound ID
E3L055495
Internal ID
BDB055495
Molecular formula
C30H33NO4
Molecular weight
471.597000
Exact mass
471.240959
XLogP
6.3746
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 51.00000000 nM
4 activity record(s) imported
InChIKey
OBNKQBYKPKBWOW-MHZLTWQESA-N
SMILES
CC1(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CCCCC1
Aliases
BDBM50418562 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]propanoic acid (source_name) BDBM50418562 (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:BDBM50418562 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418562 Open - 10.1021/jm9804127; 10.1016/j.ejmech.2007.03.004 PMID: 9836620; 17482722
PubChem CID10624243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055495/BDB055495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055495/BDB055495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055495/BDB055495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055495/BDB055495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055495/BDB055495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418562 EC50 1148 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418562 EC50 617 nM Moderate DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418562 Ki 137000000 nM Low DOI: 10.1016/j.ejmech.2007.03.004
PMID: 17482722 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418562 Ki 51 nM High DOI: 10.1021/jm9804127
PMID: 9836620 		1