< Back to small molecule database

BDBM50646897

E3L065135
Internal ID: BDB065135
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065135/BDB065135.sdf
Basic Properties
Compound ID
E3L065135
Internal ID
BDB065135
Molecular formula
C27H38O8
Molecular weight
490.593000
Exact mass
490.256668
XLogP
4.2243
TPSA
116.2000
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
AEMCUCUGZLATNO-JUZLZRLVSA-N
SMILES
C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@H]2C(=O)O
Aliases
BDBM50646897 (preferred) BDBM50646897 (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:BDBM50646897 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646897 Open - 10.7270/Q2Z60TR5 PMID: 39185622
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@H]2C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065135/BDB065135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065135/BDB065135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065135/BDB065135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065135/BDB065135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065135/BDB065135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646897 IC50 >20000 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1