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BDBM50269514

E3L050487
Internal ID: BDB050487
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050487/BDB050487.sdf
Basic Properties
Compound ID
E3L050487
Internal ID
BDB050487
Molecular formula
C25H34N4O6S2
Molecular weight
550.703000
Exact mass
550.191977
XLogP
3.0410
TPSA
150.5400
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
BYNUVELTFRYSNU-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)cc1C
Aliases
BDBM50269514 (preferred) N-[2-methyl-4-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethylsulfamoyl]phenyl]acetamide (source_name) BDBM50269514 (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:BDBM50269514 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269514 Open - 10.1016/j.bmc.2017.07.015 PMID: 28720328
PubChem CID44565018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050487/BDB050487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050487/BDB050487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050487/BDB050487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050487/BDB050487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050487/BDB050487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50269514 IC50 2400 nM Low DOI: 10.1016/j.bmc.2017.07.015
PMID: 28720328 		1