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BDBM50129720

E3L046251
Internal ID: BDB046251
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046251/BDB046251.sdf
Basic Properties
Compound ID
E3L046251
Internal ID
BDB046251
Molecular formula
C25H34F2O3
Molecular weight
420.540000
Exact mass
420.247601
XLogP
6.9159
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 1
Activity summary
EC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
BHIBZAZKKARFIM-XRYBSMBUSA-N
SMILES
C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
Aliases
BDBM50129720 (preferred) 7-[3,5-Di-tert-butyl-2-(2,2-difluoro-ethoxy)-phenyl]-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50129720 (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:BDBM50129720 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50129720 Open - 10.1021/jm020340q; 10.1016/s0960-894x(03)00703-0 PMID: 12801232; 12951091
PubChem CID9845057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046251/BDB046251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046251/BDB046251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046251/BDB046251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046251/BDB046251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046251/BDB046251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50129720 EC50 3 nM Very high DOI: 10.1021/jm020340q
PMID: 12801232 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50129720 EC50 3.1 nM Very high DOI: 10.1016/s0960-894x(03)00703-0
PMID: 12951091 		1