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BDBM50605577

E3L062741
Internal ID: BDB062741
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062741/BDB062741.sdf
Basic Properties
Compound ID
E3L062741
Internal ID
BDB062741
Molecular formula
C12H10F2N2O2S
Molecular weight
284.287000
Exact mass
284.043105
XLogP
2.2931
TPSA
65.7200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DLHGRKAZQBZUNQ-UHFFFAOYSA-N
SMILES
O=c1[nH]cc(CSc2ccc(C(F)F)cc2)[nH]c1=O
Aliases
BDBM50605577 (preferred) 5-[[4-(Difluoromethyl)phenyl]sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione (source_name) BDBM50605577 (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:BDBM50605577 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605577 Open - 10.7270/Q2MG7TK7 PMID: 35482677
PubChem CID166951520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cc(CSc2ccc(C(F)F)cc2)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062741/BDB062741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062741/BDB062741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062741/BDB062741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062741/BDB062741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062741/BDB062741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50605577 IC50 >10000 nM Low DOI: 10.7270/Q2MG7TK7
PMID: 35482677 		1