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BDBM50172814

E3L047392
Internal ID: BDB047392
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047392/BDB047392.sdf
Basic Properties
Compound ID
E3L047392
Internal ID
BDB047392
Molecular formula
C19H27NO4
Molecular weight
333.428000
Exact mass
333.194008
XLogP
3.4208
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
24 / 1
Activity summary
EC50 unknown 1632.00000000 nM
2 activity record(s) imported
InChIKey
YEVFWPNBOURHOL-UHFFFAOYSA-N
SMILES
CCCCCOc1ncccc1C(O)CC#CCCCC(=O)OC
Aliases
BDBM50172814 (preferred) 8-Hydroxy-8-(2-pentyloxy-pyridin-3-yl)-oct-5-ynoic acid methyl ester (source_name) BDBM50172814 (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:BDBM50172814 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50172814 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172814 Open - 10.1016/j.bmcl.2005.07.049 PMID: 16137885
PubChem CID11674387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOc1ncccc1C(O)CC#CCCCC(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047392/BDB047392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047392/BDB047392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047392/BDB047392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047392/BDB047392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047392/BDB047392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50172814 EC50 1632 nM Low DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50172814 Ki >10000 nM Low DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1