< Back to small molecule database

BDBM50346517

E3L053333
Internal ID: BDB053333
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053333/BDB053333.sdf
Basic Properties
Compound ID
E3L053333
Internal ID
BDB053333
Molecular formula
C24H26NO6+
Molecular weight
424.473000
Exact mass
424.175464
XLogP
3.2159
TPSA
78.3200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 220000.00000000 nM
1 activity record(s) imported
InChIKey
OEJNPKRBIYBZOT-UHFFFAOYSA-O
SMILES
COC1=C(OC)Cc2c(cc[n+]3c(CCC(=O)O)c4cc(OC)c(OC)cc4cc23)C1
Aliases
BDBM50346517 (preferred) 3-(2,3,10,11-Tetramethoxy-1,4-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-8-yl)propanoic acid (source_name) BDBM50346517 (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:BDBM50346517 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346517 Open - 10.1016/j.ejmech.2011.03.040 PMID: 21482446
PubChem CID53249102 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1=C(OC)Cc2c(cc[n+]3c(CCC(=O)O)c4cc(OC)c(OC)cc4cc23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053333/BDB053333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053333/BDB053333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053333/BDB053333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053333/BDB053333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053333/BDB053333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50346517 EC50 220000 nM Low DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1