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BDBM50129722

E3L046253
Internal ID: BDB046253
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046253/BDB046253.sdf
Basic Properties
Compound ID
E3L046253
Internal ID
BDB046253
Molecular formula
C27H40O3
Molecular weight
412.614000
Exact mass
412.297745
XLogP
7.4509
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
10
Heavy atoms / rings
30 / 1
Activity summary
EC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
XPNYPEOXBQXYDQ-BLWADDNASA-N
SMILES
CCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)CC)cc1C(C)(C)CC
Aliases
BDBM50129722 (preferred) 7-[3,5-Bis-(1,1-dimethyl-propyl)-2-ethoxy-phenyl]-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50129722 (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:BDBM50129722 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50129722 Open - 10.1021/jm020340q PMID: 12801232
PubChem CID10916642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)CC)cc1C(C)(C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046253/BDB046253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046253/BDB046253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046253/BDB046253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046253/BDB046253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046253/BDB046253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50129722 EC50 9 nM Very high DOI: 10.1021/jm020340q
PMID: 12801232 		1