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PPAR|A/GR modulator 1

E3L064440
Internal ID: BDB064440
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB064440/BDB064440.sdf
Basic Properties
Compound ID
E3L064440
Internal ID
BDB064440
Molecular formula
C14H10FNO4
Molecular weight
275.235000
Exact mass
275.059386
XLogP
2.0840
TPSA
80.4000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
Ki unknown 3300.00000000 nM
1 activity record(s) imported
InChIKey
FDUNJKZGKXZYCK-NSCUHMNNSA-N
SMILES
Cc1cc(O)c(C(=O)/C=C/c2ccnc(F)c2)c(=O)o1
Aliases
BDBM50633123 (preferred) PPAR|A/GR modulator 1 (source_name) BDBM50633123 (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:BDBM50633123 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50633123 Open - 10.1016/j.ejmech.2022.114927 PMID: 36379105
PubChem CID166177012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(O)c(C(=O)/C=C/c2ccnc(F)c2)c(=O)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064440/BDB064440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064440/BDB064440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064440/BDB064440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064440/BDB064440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064440/BDB064440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50633123 Ki 3300 nM Low DOI: 10.1016/j.ejmech.2022.114927
PMID: 36379105 		1