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BDBM50572141

E3L060946
Internal ID: BDB060946
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060946/BDB060946.sdf
Basic Properties
Compound ID
E3L060946
Internal ID
BDB060946
Molecular formula
C25H18ClN3O3
Molecular weight
443.890000
Exact mass
443.103669
XLogP
5.2150
TPSA
90.7900
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
WZQMWKFNTLYORF-JFLMPSFJSA-N
SMILES
O=C(Nc1ccccc1C(=O)N/N=C/c1c(O)ccc2ccccc12)c1ccccc1Cl
Aliases
BDBM50572141 (preferred) 2-[(2-chlorobenzoyl)amino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide (source_name) BDBM50572141 (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:BDBM50572141 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572141 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID135539695 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1C(=O)N/N=C/c1c(O)ccc2ccccc12)c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060946/BDB060946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060946/BDB060946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060946/BDB060946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060946/BDB060946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060946/BDB060946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572141 IC50 1700 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1