< Back to small molecule database

BDBM50264301

E3L050275
Internal ID: BDB050275
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050275/BDB050275.sdf
Basic Properties
Compound ID
E3L050275
Internal ID
BDB050275
Molecular formula
C20H20ClNO4
Molecular weight
373.836000
Exact mass
373.108086
XLogP
4.2379
TPSA
68.1200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 816.00000000 nM
2 activity record(s) imported
InChIKey
VAXOCQMUSKBFLO-GGYWPGCISA-N
SMILES
CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(Cl)cc3)C2)c1)C(=O)O
Aliases
BDBM50264301 (preferred) (S)-2-Ethoxy-3-(3-(5-(4-chlorophenyl)-4,5-dihydroisoxazol-3-yl)phenyl)propanoic Acid (source_name) BDBM50264301 (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:BDBM50264301 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50264301 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264301 Open - 10.1021/jm8003416 PMID: 18826205
PubChem CID25116020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(Cl)cc3)C2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050275/BDB050275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050275/BDB050275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050275/BDB050275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050275/BDB050275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050275/BDB050275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50264301 EC50 6780 nM Low DOI: 10.1021/jm8003416
PMID: 18826205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50264301 EC50 816 nM Moderate DOI: 10.1021/jm8003416
PMID: 18826205 		1