< Back to small molecule database

BDBM50471972

E3L057493
Internal ID: BDB057493
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057493/BDB057493.sdf
Basic Properties
Compound ID
E3L057493
Internal ID
BDB057493
Molecular formula
C33H34N2O5
Molecular weight
538.644000
Exact mass
538.246772
XLogP
5.7570
TPSA
97.7500
HBA / HBD
6 / 2
Rotatable bonds
15
Heavy atoms / rings
40 / 4
Activity summary
Ki unknown 759.00000000 nM
1 activity record(s) imported
InChIKey
RLFMWWDWBJFDKT-HKBQPEDESA-N
SMILES
Cc1cccc(CCCOCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1
Aliases
BDBM50471972 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(6-methyl-2-pyridinyl)propoxy]ethoxy]phenyl]propanoic acid (source_name) BDBM50471972 (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:BDBM50471972 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50471972 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID10840119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(CCCOCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057493/BDB057493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057493/BDB057493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057493/BDB057493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057493/BDB057493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057493/BDB057493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471972 Ki 759 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1