< Back to small molecule database

US10188627, Comparator Cmpd. 1

E3L014306
Internal ID: BDB014306
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB014306/BDB014306.sdf
Basic Properties
Compound ID
E3L014306
Internal ID
BDB014306
Molecular formula
C25H27NO5
Molecular weight
421.493000
Exact mass
421.188923
XLogP
5.2426
TPSA
79.9800
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
COKSUAQUYUTOFS-UHFFFAOYSA-N
SMILES
CN(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
Aliases
BDBM323617 (preferred) US10188627, Comparator Cmpd. 1 (source_name) BDBM323617 (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:BDBM323617 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM323617 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM323617 Open - 10.1016/j.bmcl.2017.10.037 PMID: 29103972
PubChem CID117629817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014306/BDB014306.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014306/BDB014306.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014306/BDB014306.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014306/BDB014306.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014306/BDB014306.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM323617 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2017.10.037
PMID: 29103972 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM323617 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2017.10.037
PMID: 29103972 		1