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BDBM50587791

E3L061874
Internal ID: BDB061874
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061874/BDB061874.sdf
Basic Properties
Compound ID
E3L061874
Internal ID
BDB061874
Molecular formula
C25H19F3N2O4
Molecular weight
468.431000
Exact mass
468.129692
XLogP
5.5498
TPSA
73.0600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
EC50 unknown 660.00000000 nM
1 activity record(s) imported
InChIKey
FDBHYEWJIDFLOA-QGZVFWFLSA-N
SMILES
O=C(O)C[C@@H]1COc2cc(OCc3ccc4nc(-c5ccc(C(F)(F)F)cc5)cn4c3)ccc21
Aliases
BDBM50587791 (preferred) 2-[(3S)-6-[[2-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (source_name) BDBM50587791 (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:BDBM50587791 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587791 Open - 10.7270/Q2SJ1QKZ PMID: 33771587
PubChem CID168273613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@H]1COc2cc(OCc3ccc4nc(-c5ccc(C(F)(F)F)cc5)cn4c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061874/BDB061874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061874/BDB061874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061874/BDB061874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061874/BDB061874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061874/BDB061874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50587791 EC50 660 nM Moderate DOI: 10.7270/Q2SJ1QKZ
PMID: 33771587 		1