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BDBM50211669

E3L048579
Internal ID: BDB048579
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048579/BDB048579.sdf
Basic Properties
Compound ID
E3L048579
Internal ID
BDB048579
Molecular formula
C22H25N5O4S2
Molecular weight
487.607000
Exact mass
487.134796
XLogP
2.2965
TPSA
122.1900
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 369.00000000 nM
2 activity record(s) imported
InChIKey
LNIDEQPLVWKJHY-UHFFFAOYSA-N
SMILES
CCCCNC(=S)NS(=O)(=O)c1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1
Aliases
BDBM50211669 (preferred) N-[4-(butylcarbamothioylsulfamoyl)phenyl]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide (source_name) BDBM50211669 (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:BDBM50211669 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50211669 Open - 10.1016/j.bmc.2017.01.015; 10.1016/j.bmc.2017.07.015 PMID: 28117121; 28720328
PubChem CID134146519 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=S)NS(=O)(=O)c1ccc(NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048579/BDB048579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048579/BDB048579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048579/BDB048579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048579/BDB048579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048579/BDB048579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50211669 IC50 4000 nM Low DOI: 10.1016/j.bmc.2017.07.015
PMID: 28720328 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50211669 IC50 369 nM Moderate DOI: 10.1016/j.bmc.2017.01.015
PMID: 28117121 		1