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BDBM50269512

E3L050485
Internal ID: BDB050485
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050485/BDB050485.sdf
Basic Properties
Compound ID
E3L050485
Internal ID
BDB050485
Molecular formula
C22H28BrN3O5S2
Molecular weight
558.520000
Exact mass
557.065375
XLogP
3.5367
TPSA
121.4400
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
MNDAULMXDHEBME-UHFFFAOYSA-N
SMILES
CC1CCC(NC(=O)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Br)cc3)cc2)CC1
Aliases
BDBM50269512 (preferred) 1-[4-[2-[(4-Bromophenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea (source_name) BDBM50269512 (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:BDBM50269512 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269512 Open - 10.1016/j.bmc.2017.07.015 PMID: 28720328
PubChem CID25256813 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCC(NC(=O)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050485/BDB050485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050485/BDB050485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050485/BDB050485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050485/BDB050485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050485/BDB050485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50269512 IC50 1600 nM Low DOI: 10.1016/j.bmc.2017.07.015
PMID: 28720328 		1