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BDBM50351426

E3L053624
Internal ID: BDB053624
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053624/BDB053624.sdf
Basic Properties
Compound ID
E3L053624
Internal ID
BDB053624
Molecular formula
C29H46O4
Molecular weight
458.683000
Exact mass
458.339610
XLogP
7.8185
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
14
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
LQEGRURRXZMGOB-UHFFFAOYSA-N
SMILES
CCCCC(Cc1ccc(OCCC2CCCCC2)c(OCCC2CCCCC2)c1)C(=O)O
Aliases
BDBM50351426 (preferred) 2-[[3,4-Bis(2-cyclohexylethoxy)phenyl]methyl]hexanoic acid (source_name) BDBM50351426 (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:BDBM50351426 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50351426 Open - 10.1016/j.bmc.2011.08.003 PMID: 21873070
PubChem CID56672150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Cc1ccc(OCCC2CCCCC2)c(OCCC2CCCCC2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053624/BDB053624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053624/BDB053624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053624/BDB053624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053624/BDB053624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053624/BDB053624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50351426 EC50 1100 nM Low DOI: 10.1016/j.bmc.2011.08.003
PMID: 21873070 		1