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BDBM50610165

E3L063063
Internal ID: BDB063063
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063063/BDB063063.sdf
Basic Properties
Compound ID
E3L063063
Internal ID
BDB063063
Molecular formula
C24H16ClF3N4O3
Molecular weight
500.864000
Exact mass
500.086303
XLogP
5.2980
TPSA
97.1200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 4.80000000 nM
2 activity record(s) imported
InChIKey
JRDCEWJVJNXQDF-UHFFFAOYSA-N
SMILES
Cc1cc(-c2nnco2)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
Aliases
BDBM50610165 (preferred) 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]benzene-1,3-dicarboxamide (source_name) BDBM50610165 (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:BDBM50610165 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610165 Open - 10.7270/Q25M69ZX PMID: 36542958
PubChem CID171345229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2nnco2)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063063/BDB063063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063063/BDB063063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063063/BDB063063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063063/BDB063063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063063/BDB063063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610165 IC50 4.8 nM Very high DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610165 EC50 49 nM High DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1