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BDBM50572150

E3L060955
Internal ID: BDB060955
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060955/BDB060955.sdf
Basic Properties
Compound ID
E3L060955
Internal ID
BDB060955
Molecular formula
C26H28Cl2N2O
Molecular weight
455.429000
Exact mass
454.157869
XLogP
6.7247
TPSA
23.5500
HBA / HBD
3 / 0
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 4500.00000000 nM
1 activity record(s) imported
InChIKey
UESJKJPQJYLSQP-UHFFFAOYSA-N
SMILES
CCN(CC)c1ccc(CN(CC(=O)c2ccc(Cl)c(Cl)c2)Cc2ccccc2)cc1
Aliases
BDBM50572150 (preferred) 2-[Benzyl-[[4-(diethylamino)phenyl]methyl]amino]-1-(3,4-dichlorophenyl)ethanone (source_name) BDBM50572150 (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:BDBM50572150 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572150 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID408014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1ccc(CN(CC(=O)c2ccc(Cl)c(Cl)c2)Cc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060955/BDB060955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060955/BDB060955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060955/BDB060955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060955/BDB060955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060955/BDB060955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572150 IC50 4500 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1