< Back to small molecule database

BDBM50602811

E3L062502
Internal ID: BDB062502
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062502/BDB062502.sdf
Basic Properties
Compound ID
E3L062502
Internal ID
BDB062502
Molecular formula
C22H26N2O3
Molecular weight
366.461000
Exact mass
366.194343
XLogP
5.3423
TPSA
75.2100
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 6300.00000000 nM
2 activity record(s) imported
InChIKey
DUNWHCZQVGYSJO-UHFFFAOYSA-N
SMILES
Cc1ccc2[nH]c(-c3cccc(OCCCCCCCC(=O)O)c3)nc2c1
Aliases
BDBM50602811 (preferred) 8-[3-(6-methyl-1H-benzimidazol-2-yl)phenoxy]octanoic acid (source_name) BDBM50602811 (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:BDBM50602811 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50602811 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602811 Open - 10.7270/Q2CR5ZFX PMID: 34954593
PubChem CID168294956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2[nH]c(-c3cccc(OCCCCCCCC(=O)O)c3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062502/BDB062502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062502/BDB062502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062502/BDB062502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062502/BDB062502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062502/BDB062502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50602811 EC50 6300 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50602811 EC50 10200 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1