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BDBM50269541

E3L050501
Internal ID: BDB050501
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050501/BDB050501.sdf
Basic Properties
Compound ID
E3L050501
Internal ID
BDB050501
Molecular formula
C22H22ClN3O5S3
Molecular weight
540.088000
Exact mass
539.041011
XLogP
3.5449
TPSA
113.6000
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 33300.00000000 nM
1 activity record(s) imported
InChIKey
CWFQRTUSNMTBNB-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1
Aliases
BDBM50269541 (preferred) 1-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-(4-methoxyphenyl)thiourea (source_name) BDBM50269541 (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:BDBM50269541 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269541 Open - 10.1016/j.bmc.2017.07.015 PMID: 28720328
PubChem CID44565169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050501/BDB050501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050501/BDB050501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050501/BDB050501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050501/BDB050501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050501/BDB050501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50269541 IC50 33300 nM Low DOI: 10.1016/j.bmc.2017.07.015
PMID: 28720328 		1