< Back to small molecule database

BDBM50196248

E3L048211
Internal ID: BDB048211
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048211/BDB048211.sdf
Basic Properties
Compound ID
E3L048211
Internal ID
BDB048211
Molecular formula
C35H35NO5
Molecular weight
549.667000
Exact mass
549.251523
XLogP
7.6891
TPSA
77.7600
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 470.00000000 nM
2 activity record(s) imported
InChIKey
HQIHXWNBZYLGKO-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCn2ccc3ccc(OC(C)(C)C(=O)O)cc32)ccc2cc(C(=O)c3ccccc3)ccc12
Aliases
BDBM50196248 (preferred) 2-(1-(3-(6-benzoyl-1-propylnaphthalen-2-yloxy)propyl)-1H-indol-6-yloxy)-2-methylpropanoic acid (source_name) BDBM50196248 (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:BDBM50196248 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50196248 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50196248 Open - 10.1021/jm060663c PMID: 17034149
PubChem CID16090859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCn2ccc3ccc(OC(C)(C)C(=O)O)cc32)ccc2cc(C(=O)c3ccccc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048211/BDB048211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048211/BDB048211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048211/BDB048211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048211/BDB048211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048211/BDB048211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50196248 EC50 1099 nM Low DOI: 10.1021/jm060663c
PMID: 17034149 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50196248 EC50 470 nM Moderate DOI: 10.1021/jm060663c
PMID: 17034149 		1