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BDBM50135459

E3L046466
Internal ID: BDB046466
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046466/BDB046466.sdf
Basic Properties
Compound ID
E3L046466
Internal ID
BDB046466
Molecular formula
C25H35FO3
Molecular weight
402.550000
Exact mass
402.257023
XLogP
7.3999
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
10
Heavy atoms / rings
29 / 1
Activity summary
EC50 unknown 4.10000000 nM
2 activity record(s) imported
InChIKey
ITYAECDCSRCTFW-VPQGWKRMSA-N
SMILES
CCCCOc1c(\C(C)=C(F)/C=C/C(C)=C/C(=O)O)cc(C(C)C)cc1C(C)C
Aliases
BDBM50135459 (preferred) (2E,4E,6E)-7-(2-Butoxy-3,5-diisopropyl-phenyl)-6-fluoro-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50135459 (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:BDBM50135459 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135459 Open - 10.1016/j.bmcl.2003.08.048 PMID: 14592510
PubChem CID44353347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1c(\C(C)=C(F)/C=C/C(C)=C/C(=O)O)cc(C(C)C)cc1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046466/BDB046466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046466/BDB046466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046466/BDB046466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046466/BDB046466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046466/BDB046466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135459 EC50 4.1 nM Very high DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135459 EC50 47 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1