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BDBM50039165

E3L044748
Internal ID: BDB044748
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044748/BDB044748.sdf
Basic Properties
Compound ID
E3L044748
Internal ID
BDB044748
Molecular formula
C36H35NO5
Molecular weight
561.678000
Exact mass
561.251523
XLogP
6.9952
TPSA
84.8600
HBA / HBD
5 / 2
Rotatable bonds
14
Heavy atoms / rings
42 / 4
Activity summary
EC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
HIPZCDIBYWMBCR-PDHZJVROSA-N
SMILES
C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccc(C)cc3)cc2)cc1)C(=O)O
Aliases
BDBM50039165 (preferred) 3-[4-[2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenoxy]ethoxy]phenyl]-2-[[(E)-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid (source_name) BDBM50039165 (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:BDBM50039165 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50039165 Open - 10.1016/j.ejmech.2014.10.083 PMID: 25462281
PubChem CID118721131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccc(C)cc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044748/BDB044748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044748/BDB044748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044748/BDB044748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044748/BDB044748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044748/BDB044748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50039165 EC50 21 nM High DOI: 10.1016/j.ejmech.2014.10.083
PMID: 25462281 		1