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BDBM50572738

E3L060967
Internal ID: BDB060967
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060967/BDB060967.sdf
Basic Properties
Compound ID
E3L060967
Internal ID
BDB060967
Molecular formula
C19H14BrFO2
Molecular weight
373.221000
Exact mass
372.016120
XLogP
5.3906
TPSA
37.3000
HBA / HBD
1 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 1710.00000000 nM
2 activity record(s) imported
InChIKey
UPBADKIRCRGVGQ-PXNMLYILSA-N
SMILES
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(Br)c1
Aliases
BDBM50572738 (preferred) 2-[(3Z)-3-[(3-bromophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid (source_name) BDBM50572738 (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:BDBM50572738 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572738 Open - 10.1016/j.ejmech.2021.113542 PMID: 34118723
PubChem CID164615320 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(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060967/BDB060967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060967/BDB060967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060967/BDB060967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060967/BDB060967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060967/BDB060967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572738 EC50 4610 nM Low DOI: 10.1016/j.ejmech.2021.113542
PMID: 34118723 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572738 Kd 1710 nM Low DOI: 10.1016/j.ejmech.2021.113542
PMID: 34118723 		1