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BDBM50610161

E3L063059
Internal ID: BDB063059
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063059/BDB063059.sdf
Basic Properties
Compound ID
E3L063059
Internal ID
BDB063059
Molecular formula
C29H19ClF3N3O3
Molecular weight
549.936000
Exact mass
549.106704
XLogP
7.0562
TPSA
84.2300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 6.60000000 nM
2 activity record(s) imported
InChIKey
XBJNVKSFYGKANY-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2nc3cc(NC(=O)c4cc(C(=O)NCc5ccc(F)c(F)c5)c(F)cc4Cl)ccc3o2)c1
Aliases
BDBM50610161 (preferred) 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]benzene-1,3-dicarboxamide (source_name) BDBM50610161 (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:BDBM50610161 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610161 Open - 10.7270/Q25M69ZX PMID: 36542958
PubChem CID171357133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3cc(NC(=O)c4cc(C(=O)NCc5ccc(F)c(F)c5)c(F)cc4Cl)ccc3o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063059/BDB063059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063059/BDB063059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063059/BDB063059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063059/BDB063059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063059/BDB063059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610161 IC50 6.6 nM Very high DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610161 EC50 230 nM Moderate DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1