< Back to small molecule database

BDBM50269524

E3L050493
Internal ID: BDB050493
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050493/BDB050493.sdf
Basic Properties
Compound ID
E3L050493
Internal ID
BDB050493
Molecular formula
C21H26BrN3O5S2
Molecular weight
544.493000
Exact mass
543.049725
XLogP
3.2907
TPSA
121.4400
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 2390.00000000 nM
1 activity record(s) imported
InChIKey
OXHCFLLVNKWEIN-UHFFFAOYSA-N
SMILES
O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1
Aliases
BDBM50269524 (preferred) 1-[4-[2-[(4-Bromophenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-cyclohexylurea (source_name) BDBM50269524 (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:BDBM50269524 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269524 Open - 10.1016/j.bmc.2017.07.015 PMID: 28720328
PubChem CID44565121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050493/BDB050493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050493/BDB050493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050493/BDB050493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050493/BDB050493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050493/BDB050493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50269524 IC50 2390 nM Low DOI: 10.1016/j.bmc.2017.07.015
PMID: 28720328 		1