< Back to small molecule database

BDBM50266681

E3L050388
Internal ID: BDB050388
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050388/BDB050388.sdf
Basic Properties
Compound ID
E3L050388
Internal ID
BDB050388
Molecular formula
C17H23N3O3
Molecular weight
317.389000
Exact mass
317.173942
XLogP
1.6532
TPSA
108.2100
HBA / HBD
3 / 4
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 25800.00000000 nM
1 activity record(s) imported
InChIKey
LYMVXFSTACVOLP-ZFWWWQNUSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
Aliases
BDBM50266681 (preferred) BDBM50266681 (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:BDBM50266681 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266681 Open - 10.1016/j.ejmech.2008.01.032 PMID: 18329752
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050388/BDB050388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050388/BDB050388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050388/BDB050388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050388/BDB050388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050388/BDB050388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266681 IC50 25800 nM Low DOI: 10.1016/j.ejmech.2008.01.032
PMID: 18329752 		1