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BDBM50572148

E3L060953
Internal ID: BDB060953
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060953/BDB060953.sdf
Basic Properties
Compound ID
E3L060953
Internal ID
BDB060953
Molecular formula
C26H25N3O2S
Molecular weight
443.572000
Exact mass
443.166748
XLogP
6.0508
TPSA
70.8900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
NVBCYDGOABSMGL-YMAQYZRWSA-N
SMILES
CC(/C=N/Nc1ccc(S(=O)(=O)/N=C/C(C)=C/c2ccccc2)cc1)=C\c1ccccc1
Aliases
BDBM50572148 (preferred) (NE)-N-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]benzenesulfonamide (source_name) BDBM50572148 (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:BDBM50572148 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572148 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID164628877 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(/C=N/Nc1ccc(S(=O)(=O)/N=C/C(C)=C/c2ccccc2)cc1)=C\c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060953/BDB060953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060953/BDB060953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060953/BDB060953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060953/BDB060953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060953/BDB060953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572148 IC50 2300 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1