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BDBM50646888

E3L065126
Internal ID: BDB065126
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065126/BDB065126.sdf
Basic Properties
Compound ID
E3L065126
Internal ID
BDB065126
Molecular formula
C26H40O7
Molecular weight
464.599000
Exact mass
464.277404
XLogP
3.8202
TPSA
99.1300
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
KZMSXGBARCOLED-TUEBXCRUSA-N
SMILES
CCC(C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](O)[C@]2(C)[C@@H]1CCC[C@H]2C(=O)OC)C1=CC(=O)OC1
Aliases
BDBM50646888 (preferred) BDBM50646888 (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:BDBM50646888 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646888 Open - 10.7270/Q2Z60TR5 PMID: 39185622
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](O)[C@]2(C)[C@@H]1CCC[C@H]2C(=O)OC)C1=CC(=O)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065126/BDB065126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065126/BDB065126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065126/BDB065126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065126/BDB065126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065126/BDB065126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646888 IC50 13000 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1