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BDBM50039325

E3L044757
Internal ID: BDB044757
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044757/BDB044757.sdf
Basic Properties
Compound ID
E3L044757
Internal ID
BDB044757
Molecular formula
C34H31NO5
Molecular weight
533.624000
Exact mass
533.220223
XLogP
6.1401
TPSA
84.8600
HBA / HBD
4 / 2
Rotatable bonds
13
Heavy atoms / rings
40 / 4
Activity summary
EC50 unknown 640.00000000 nM
1 activity record(s) imported
InChIKey
MZQFEUCJXMACCJ-SDHXDSNUSA-N
SMILES
O=C(/C=C/c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50039325 (preferred) 3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid (source_name) BDBM50039325 (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:BDBM50039325 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50039325 Open - 10.1016/j.ejmech.2014.10.083 PMID: 25462281
PubChem CID118721141 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044757/BDB044757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044757/BDB044757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044757/BDB044757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044757/BDB044757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044757/BDB044757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50039325 EC50 640 nM Moderate DOI: 10.1016/j.ejmech.2014.10.083
PMID: 25462281 		1