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BDBM50039163

E3L044746
Internal ID: BDB044746
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044746/BDB044746.sdf
Basic Properties
Compound ID
E3L044746
Internal ID
BDB044746
Molecular formula
C35H32ClNO5
Molecular weight
582.096000
Exact mass
581.196901
XLogP
7.3402
TPSA
84.8600
HBA / HBD
5 / 2
Rotatable bonds
14
Heavy atoms / rings
42 / 4
Activity summary
EC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
MCLSRHURJNOKGH-QWYPLIDPSA-N
SMILES
C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccc(Cl)cc3)cc2)cc1)C(=O)O
Aliases
BDBM50039163 (preferred) 3-[4-[2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]ethoxy]phenyl]-2-[[(E)-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid (source_name) BDBM50039163 (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:BDBM50039163 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50039163 Open - 10.1016/j.ejmech.2014.10.083 PMID: 25462281
PubChem CID118721129 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(Cl)cc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044746/BDB044746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044746/BDB044746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044746/BDB044746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044746/BDB044746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044746/BDB044746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50039163 EC50 26 nM High DOI: 10.1016/j.ejmech.2014.10.083
PMID: 25462281 		1