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BDBM50402003

E3L055169
Internal ID: BDB055169
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055169/BDB055169.sdf
Basic Properties
Compound ID
E3L055169
Internal ID
BDB055169
Molecular formula
C28H28O5
Molecular weight
444.527000
Exact mass
444.193674
XLogP
5.8363
TPSA
72.8300
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
KZPLJPWJYILVEI-XDHOZWIPSA-N
SMILES
CC(C)(Oc1ccc(CCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50402003 (preferred) 2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid (source_name) BDBM50402003 (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:BDBM50402003 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50402003 Open - 10.1016/j.bmcl.2012.09.111 PMID: 23102891
PubChem CID71450449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055169/BDB055169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055169/BDB055169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055169/BDB055169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055169/BDB055169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055169/BDB055169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50402003 EC50 800 nM Moderate DOI: 10.1016/j.bmcl.2012.09.111
PMID: 23102891 		1