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BDBM50646878

E3L065116
Internal ID: BDB065116
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065116/BDB065116.sdf
Basic Properties
Compound ID
E3L065116
Internal ID
BDB065116
Molecular formula
C26H36O10
Molecular weight
508.564000
Exact mass
508.230847
XLogP
1.8586
TPSA
137.9600
HBA / HBD
10 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
FOHKIRFZNTVVEF-ZTPJMXGRSA-N
SMILES
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@H]1[C@H](O)CC[C@]21CO1
Aliases
BDBM50646878 (preferred) BDBM50646878 (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:BDBM50646878 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646878 Open - 10.7270/Q2Z60TR5 PMID: 39185622
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@H]1[C@H](O)CC[C@]21CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065116/BDB065116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065116/BDB065116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065116/BDB065116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065116/BDB065116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065116/BDB065116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646878 IC50 13000 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1