< Back to small molecule database

BDBM50217852

E3L048810
Internal ID: BDB048810
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048810/BDB048810.sdf
Basic Properties
Compound ID
E3L048810
Internal ID
BDB048810
Molecular formula
C26H25NO4S
Molecular weight
447.556000
Exact mass
447.150429
XLogP
6.5157
TPSA
55.6100
HBA / HBD
5 / 0
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
AVQMMWKPEULFDO-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(-c2ccsc2)c2ccc(OCCCc3ccccc3)cc2[c-]1[N+](C)=O
Aliases
BDBM50217852 (preferred) BDBM50217852 (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:BDBM50217852 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50217852 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(-c2ccsc2)c2ccc(OCCCc3ccccc3)cc2[c-]1[N+](C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048810/BDB048810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048810/BDB048810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048810/BDB048810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048810/BDB048810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048810/BDB048810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217852 EC50 190 nM Moderate DOI: 10.1016/j.bmcl.2007.06.073
PMID: 17624777 		1