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BDBM50161665

E3L047119
Internal ID: BDB047119
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047119/BDB047119.sdf
Basic Properties
Compound ID
E3L047119
Internal ID
BDB047119
Molecular formula
C22H36O4
Molecular weight
364.526000
Exact mass
364.261360
XLogP
4.4622
TPSA
77.7600
HBA / HBD
3 / 3
Rotatable bonds
11
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
NXPHXOSLGZKIRE-FMRUQUKBSA-N
SMILES
CCCCC[C@H](O)C/C=C/[C@@H]1C[C@@H](O)[C@H]2C/C(=C/CCCC(=O)O)C[C@H]21
Aliases
BDBM50161665 (preferred) (5E)-5-[(3aS,4R,6S,6aS)-4-hydroxy-6-[(E,4S)-4-hydroxynon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (source_name) BDBM50161665 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50161665 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50161665 Open - 10.1016/j.bmcl.2004.12.084 PMID: 15713415
PubChem CID44389847 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC[C@H](O)C/C=C/[C@@H]1C[C@@H](O)[C@H]2C/C(=C/CCCC(=O)O)C[C@H]21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047119/BDB047119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047119/BDB047119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047119/BDB047119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047119/BDB047119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047119/BDB047119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50161665 EC50 1000 nM Moderate DOI: 10.1016/j.bmcl.2004.12.084
PMID: 15713415 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50161665 EC50 8000 nM Low DOI: 10.1016/j.bmcl.2004.12.084
PMID: 15713415 		1