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BDBM50135454

E3L046461
Internal ID: BDB046461
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046461/BDB046461.sdf
Basic Properties
Compound ID
E3L046461
Internal ID
BDB046461
Molecular formula
C23H27F5O3
Molecular weight
446.456000
Exact mass
446.188036
XLogP
7.2433
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 1
Activity summary
EC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
CBZASUFZCYJPCI-ZHOIUTETSA-N
SMILES
CCCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
Aliases
BDBM50135454 (preferred) (2E,4E,6Z)-7-(3-Isopropyl-5-pentafluoroethyl-2-propoxy-phenyl)-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50135454 (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:BDBM50135454 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135454 Open - 10.1016/j.bmcl.2003.08.048 PMID: 14592510
PubChem CID44353480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046461/BDB046461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046461/BDB046461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046461/BDB046461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046461/BDB046461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046461/BDB046461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135454 EC50 59 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135454 EC50 2.7 nM Very high DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1