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BDBM50610167

E3L063065
Internal ID: BDB063065
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063065/BDB063065.sdf
Basic Properties
Compound ID
E3L063065
Internal ID
BDB063065
Molecular formula
C25H22ClF3N4O3
Molecular weight
518.923000
Exact mass
518.133253
XLogP
4.4796
TPSA
83.5600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 8.30000000 nM
4 activity record(s) imported
InChIKey
GBAXCPGBQNNUHB-UHFFFAOYSA-N
SMILES
Cc1cc(N2CCOCC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
Aliases
BDBM50610167 (preferred) 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide (source_name) BDBM50610167 (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:BDBM50610167 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50610167 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610167 Open - 10.7270/Q25M69ZX PMID: 36542958
PubChem CID166175737 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2CCOCC2)cnc1NC(=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/BDB063065/BDB063065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063065/BDB063065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063065/BDB063065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063065/BDB063065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063065/BDB063065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50610167 IC50 >5000 nM Low DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610167 IC50 14 nM High DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610167 IC50 8.3 nM Very high DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610167 EC50 69 nM High DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1