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BDBM50135457

E3L046464
Internal ID: BDB046464
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046464/BDB046464.sdf
Basic Properties
Compound ID
E3L046464
Internal ID
BDB046464
Molecular formula
C27H37F3O3
Molecular weight
466.584000
Exact mass
466.269480
XLogP
7.9933
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 1
Activity summary
EC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
DVQNTOYQYUJEBD-OCNXMBTNSA-N
SMILES
CCC(C)(C)c1cc(\C(C)=C(F)/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
Aliases
BDBM50135457 (preferred) (2E,4E,6E)-7-[2-(2,2-Difluoro-ethoxy)-3,5-bis-(1,1-dimethyl-propyl)-phenyl]-6-fluoro-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50135457 (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:BDBM50135457 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135457 Open - 10.1016/j.bmcl.2003.08.048 PMID: 14592510
PubChem CID9869157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(C)c1cc(\C(C)=C(F)/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046464/BDB046464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046464/BDB046464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046464/BDB046464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046464/BDB046464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046464/BDB046464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135457 EC50 51 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135457 EC50 2.7 nM Very high DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1