< Back to small molecule database

BDBM50572733

E3L060962
Internal ID: BDB060962
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060962/BDB060962.sdf
Basic Properties
Compound ID
E3L060962
Internal ID
BDB060962
Molecular formula
C19H14F2O2
Molecular weight
312.315000
Exact mass
312.096186
XLogP
4.7672
TPSA
37.3000
HBA / HBD
1 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 1800.00000000 nM
2 activity record(s) imported
InChIKey
ORVGQXZUODJVDY-PXNMLYILSA-N
SMILES
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(F)c1
Aliases
BDBM50572733 (preferred) 2-[(3Z)-6-fluoro-3-[(3-fluorophenyl)methylidene]-2-methylinden-1-yl]acetic acid (source_name) BDBM50572733 (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:BDBM50572733 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572733 Open - 10.1016/j.ejmech.2021.113542 PMID: 34118723
PubChem CID164615698 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060962/BDB060962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060962/BDB060962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060962/BDB060962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060962/BDB060962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060962/BDB060962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572733 EC50 1840 nM Low DOI: 10.1016/j.ejmech.2021.113542
PMID: 34118723 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572733 Kd 1800 nM Low DOI: 10.1016/j.ejmech.2021.113542
PMID: 34118723 		1