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BDBM50648616

E3L065218
Internal ID: BDB065218
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065218/BDB065218.sdf
Basic Properties
Compound ID
E3L065218
Internal ID
BDB065218
Molecular formula
C25H18F3NO5
Molecular weight
469.415000
Exact mass
469.113707
XLogP
4.8796
TPSA
88.7700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 620.00000000 nM
2 activity record(s) imported
InChIKey
LJLGNPSPXNZOCN-UHFFFAOYSA-N
SMILES
O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCc1ccc(C(F)(F)F)cc1
Aliases
BDBM50648616 (preferred) 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (source_name) BDBM50648616 (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:BDBM50648616 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648616 Open - 10.7270/Q2WM1K5J PMID: 39089002
PubChem CID172419458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065218/BDB065218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065218/BDB065218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065218/BDB065218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065218/BDB065218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065218/BDB065218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50648616 IC50 1720 nM Low DOI: 10.7270/Q2WM1K5J
PMID: 39089002 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50648616 Ki 620 nM Moderate DOI: 10.7270/Q2WM1K5J
PMID: 39089002 		1