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BDBM50172803

E3L047384
Internal ID: BDB047384
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047384/BDB047384.sdf
Basic Properties
Compound ID
E3L047384
Internal ID
BDB047384
Molecular formula
C19H29NO4
Molecular weight
335.444000
Exact mass
335.209658
XLogP
3.9736
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
24 / 1
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
BJQATQHPNWIWFJ-FNORWQNLSA-N
SMILES
CCCCCOc1ncccc1C(O)C/C=C/CCCC(=O)OC
Aliases
BDBM50172803 (preferred) (E)-8-Hydroxy-8-(2-pentyloxy-pyridin-3-yl)-oct-5-enoic acid methyl ester (source_name) BDBM50172803 (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:BDBM50172803 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50172803 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172803 Open - 10.1016/j.bmcl.2005.07.049 PMID: 16137885
PubChem CID44404248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOc1ncccc1C(O)C/C=C/CCCC(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047384/BDB047384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047384/BDB047384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047384/BDB047384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047384/BDB047384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047384/BDB047384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50172803 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50172803 Ki >10000 nM Low DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1