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BDBM50646895

E3L065133
Internal ID: BDB065133
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065133/BDB065133.sdf
Basic Properties
Compound ID
E3L065133
Internal ID
BDB065133
Molecular formula
C29H33F3O6
Molecular weight
534.571000
Exact mass
534.222923
XLogP
5.2878
TPSA
89.9000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
YAJDJPVFKZDVFR-VUPXMHGHSA-N
SMILES
C[C@@H]1C[C@H](O)[C@@]2(COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
Aliases
BDBM50646895 (preferred) BDBM50646895 (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:BDBM50646895 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646895 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@@H]1C[C@H](O)[C@@]2(COC(=O)/C=C/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/BDB065133/BDB065133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065133/BDB065133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065133/BDB065133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065133/BDB065133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065133/BDB065133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646895 IC50 2200 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1