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BDBM50646893

E3L065131
Internal ID: BDB065131
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065131/BDB065131.sdf
Basic Properties
Compound ID
E3L065131
Internal ID
BDB065131
Molecular formula
C27H31F3O6
Molecular weight
508.533000
Exact mass
508.207273
XLogP
4.8882
TPSA
89.9000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
Kd unknown 270.00000000 nM
2 activity record(s) imported
InChIKey
XKXUYHISNIFXHO-MLLMZSQESA-N
SMILES
C[C@@H]1C[C@H](O)[C@@]2(COC(=O)c3ccc(C(F)(F)F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
Aliases
BDBM50646893 (preferred) [(4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-4-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl 4-(trifluoromethyl)benzoate (source_name) BDBM50646893 (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:BDBM50646893 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646893 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID177378217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1C[C@H](O)[C@@]2(COC(=O)c3ccc(C(F)(F)F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065131/BDB065131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065131/BDB065131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065131/BDB065131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065131/BDB065131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065131/BDB065131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646893 IC50 750 nM Moderate DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646893 Kd 270 nM Moderate DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1