< Back to small molecule database

BDBM50610160

E3L063058
Internal ID: BDB063058
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063058/BDB063058.sdf
Basic Properties
Compound ID
E3L063058
Internal ID
BDB063058
Molecular formula
C21H15ClF3N3O2
Molecular weight
433.817000
Exact mass
433.080489
XLogP
4.6430
TPSA
71.0900
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 91.00000000 nM
2 activity record(s) imported
InChIKey
TXNHFYXITMTYBZ-UHFFFAOYSA-N
SMILES
Cc1cccnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
Aliases
BDBM50610160 (preferred) 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide (source_name) BDBM50610160 (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:BDBM50610160 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610160 Open - 10.7270/Q25M69ZX PMID: 36542958
PubChem CID171357769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccnc1NC(=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/BDB063058/BDB063058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063058/BDB063058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063058/BDB063058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063058/BDB063058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063058/BDB063058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610160 IC50 91 nM High DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610160 EC50 500 nM Moderate DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1