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BDBM50646905

E3L065143
Internal ID: BDB065143
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065143/BDB065143.sdf
Basic Properties
Compound ID
E3L065143
Internal ID
BDB065143
Molecular formula
C30H43ClO10
Molecular weight
599.117000
Exact mass
598.254475
XLogP
3.8501
TPSA
142.5000
HBA / HBD
10 / 1
Rotatable bonds
11
Heavy atoms / rings
41 / 2
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
KGBBGLXVIZMHMA-BPZDGVASSA-N
SMILES
C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C/C=C(/C=O)CC(=O)OC)[C@@H]12
Aliases
BDBM50646905 (preferred) BDBM50646905 (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:BDBM50646905 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646905 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)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C/C=C(/C=O)CC(=O)OC)[C@@H]12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065143/BDB065143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065143/BDB065143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065143/BDB065143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065143/BDB065143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065143/BDB065143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646905 IC50 >20000 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1