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BDBM50572147

E3L060952
Internal ID: BDB060952
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060952/BDB060952.sdf
Basic Properties
Compound ID
E3L060952
Internal ID
BDB060952
Molecular formula
C26H16Cl2N2O5
Molecular weight
507.329000
Exact mass
506.043627
XLogP
4.9924
TPSA
109.4100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
ZLIKMIMZJKADTK-UHFFFAOYSA-N
SMILES
O=C1C=C(Nc2ccccc2C(=O)CC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2C1=O
Aliases
BDBM50572147 (preferred) N-(3,4-dichlorophenyl)-4-(2-((3,4-dioxo-3,4-dihydronaphthalen-1-yl)amino)phenyl)-2,4-dioxobutanamide (source_name) BDBM50572147 (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:BDBM50572147 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572147 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID369480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=C(Nc2ccccc2C(=O)CC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060952/BDB060952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060952/BDB060952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060952/BDB060952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060952/BDB060952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060952/BDB060952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572147 IC50 2800 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1