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BDBM50385184

E3L054732
Internal ID: BDB054732
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054732/BDB054732.sdf
Basic Properties
Compound ID
E3L054732
Internal ID
BDB054732
Molecular formula
C29H34O4
Molecular weight
446.587000
Exact mass
446.245710
XLogP
6.4018
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
12
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 59.00000000 nM
2 activity record(s) imported
InChIKey
QRUJOOQWHBDHME-JOCHJYFZSA-N
SMILES
CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
Aliases
BDBM50385184 (preferred) 3-[4-[(3R)-3-(2-benzyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid (source_name) BDBM50385184 (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:BDBM50385184 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50385184 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50385184 Open - 10.1016/j.bmc.2012.04.005 PMID: 22564380
PubChem CID70690196 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054732/BDB054732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054732/BDB054732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054732/BDB054732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054732/BDB054732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054732/BDB054732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50385184 IC50 10889 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50385184 IC50 59 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1