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BDBM50610152

E3L063050
Internal ID: BDB063050
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063050/BDB063050.sdf
Basic Properties
Compound ID
E3L063050
Internal ID
BDB063050
Molecular formula
C27H24ClF5N2O4
Molecular weight
570.942000
Exact mass
570.134476
XLogP
6.2907
TPSA
76.6600
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 7.40000000 nM
2 activity record(s) imported
InChIKey
PVTRYMNBUCBYEB-UHFFFAOYSA-N
SMILES
COCCOCc1cc(F)ccc1CNC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C)c(Cl)cc1F
Aliases
BDBM50610152 (preferred) 4-chloro-6-fluoro-1-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-3-N-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (source_name) BDBM50610152 (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:BDBM50610152 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610152 Open - 10.7270/Q25M69ZX PMID: 36542958
PubChem CID166175741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCc1cc(F)ccc1CNC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C)c(Cl)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063050/BDB063050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063050/BDB063050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063050/BDB063050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063050/BDB063050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063050/BDB063050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610152 IC50 7.4 nM Very high DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610152 EC50 31 nM High DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1