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BDBM50572152

E3L060957
Internal ID: BDB060957
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060957/BDB060957.sdf
Basic Properties
Compound ID
E3L060957
Internal ID
BDB060957
Molecular formula
C22H22N4O4S4
Molecular weight
534.710000
Exact mass
534.052389
XLogP
3.4212
TPSA
118.1200
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
NPEZKTHSFUYYQD-UHFFFAOYSA-N
SMILES
O=S(=O)(NCCSSCCNS(=O)(=O)c1cccc2cccnc12)c1cccc2cccnc12
Aliases
BDBM50572152 (preferred) N-[2-[2-(8-quinolylsulfonylamino)ethyldisulfanyl]ethyl]quinoline-8-sulfonamide (source_name) BDBM50572152 (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:BDBM50572152 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572152 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID321617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(NCCSSCCNS(=O)(=O)c1cccc2cccnc12)c1cccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060957/BDB060957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060957/BDB060957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060957/BDB060957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060957/BDB060957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060957/BDB060957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572152 IC50 1500 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1