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BDBM50172805

E3L047386
Internal ID: BDB047386
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047386/BDB047386.sdf
Basic Properties
Compound ID
E3L047386
Internal ID
BDB047386
Molecular formula
C25H36O4
Molecular weight
400.559000
Exact mass
400.261360
XLogP
6.3459
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
14
Heavy atoms / rings
29 / 2
Activity summary
Ki unknown 579.00000000 nM
2 activity record(s) imported
InChIKey
SDYGVCKEVRKYCO-UHFFFAOYSA-N
SMILES
CCCCCOc1cc2ccccc2cc1C(O)CCCCCCCC(=O)OC
Aliases
BDBM50172805 (preferred) 9-Hydroxy-9-(3-pentyloxy-naphthalen-2-yl)-nonanoic acid methyl ester (source_name) BDBM50172805 (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:BDBM50172805 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50172805 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172805 Open - 10.1016/j.bmcl.2005.07.049 PMID: 16137885
PubChem CID44404271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOc1cc2ccccc2cc1C(O)CCCCCCCC(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047386/BDB047386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047386/BDB047386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047386/BDB047386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047386/BDB047386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047386/BDB047386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50172805 EC50 1531 nM Low DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50172805 Ki 579 nM Moderate DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1