< Back to small molecule database

BDBM50646890

E3L065128
Internal ID: BDB065128
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065128/BDB065128.sdf
Basic Properties
Compound ID
E3L065128
Internal ID
BDB065128
Molecular formula
C21H32O6
Molecular weight
380.481000
Exact mass
380.219889
XLogP
2.2232
TPSA
93.0600
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 15100.00000000 nM
1 activity record(s) imported
InChIKey
AUEWZPGKNLYDSV-WLOBYMLMSA-N
SMILES
COC(=O)[C@@H]1CCC[C@@H]2[C@@](C)(C[C@@H]3OC(=O)C=C3CO)[C@H](C)C[C@H](O)[C@]21C
Aliases
BDBM50646890 (preferred) BDBM50646890 (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:BDBM50646890 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646890 Open - 10.7270/Q2Z60TR5 PMID: 39185622
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@@H]1CCC[C@@H]2[C@@](C)(C[C@@H]3OC(=O)C=C3CO)[C@H](C)C[C@H](O)[C@]21C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065128/BDB065128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065128/BDB065128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065128/BDB065128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065128/BDB065128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065128/BDB065128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646890 IC50 15100 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1