< Back to small molecule database

BDBM50217875

E3L048832
Internal ID: BDB048832
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048832/BDB048832.sdf
Basic Properties
Compound ID
E3L048832
Internal ID
BDB048832
Molecular formula
C25H22N2O4
Molecular weight
414.461000
Exact mass
414.157957
XLogP
5.4166
TPSA
68.5000
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
DQONEIMWVVMFBU-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(-c2ccccc2)c2ccc(OCc3ccccn3)cc2[c-]1[N+](C)=O
Aliases
BDBM50217875 (preferred) BDBM50217875 (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:BDBM50217875 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50217875 Open - 10.1016/j.bmcl.2007.06.073 PMID: 17624777
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(-c2ccccc2)c2ccc(OCc3ccccn3)cc2[c-]1[N+](C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048832/BDB048832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048832/BDB048832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048832/BDB048832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048832/BDB048832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048832/BDB048832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217875 EC50 90 nM High DOI: 10.1016/j.bmcl.2007.06.073
PMID: 17624777 		1