< Back to small molecule database

BDBM50211660

E3L048578
Internal ID: BDB048578
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048578/BDB048578.sdf
Basic Properties
Compound ID
E3L048578
Internal ID
BDB048578
Molecular formula
C24H27N5O4S2
Molecular weight
513.645000
Exact mass
513.150446
XLogP
2.8291
TPSA
122.1900
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 350.00000000 nM
2 activity record(s) imported
InChIKey
WSTZIATXULQCTI-UHFFFAOYSA-N
SMILES
Cc1nc2ccccc2n(CC(=O)Nc2ccc(S(=O)(=O)NC(=S)NC3CCCCC3)cc2)c1=O
Aliases
BDBM50211660 (preferred) N-[4-(cyclohexylcarbamothioylsulfamoyl)phenyl]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide (source_name) BDBM50211660 (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:BDBM50211660 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50211660 Open - 10.1016/j.bmc.2017.01.015; 10.1016/j.bmc.2017.07.015 PMID: 28117121; 28720328
PubChem CID132961631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccccc2n(CC(=O)Nc2ccc(S(=O)(=O)NC(=S)NC3CCCCC3)cc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048578/BDB048578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048578/BDB048578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048578/BDB048578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048578/BDB048578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048578/BDB048578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50211660 IC50 350 nM Moderate DOI: 10.1016/j.bmc.2017.01.015
PMID: 28117121 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50211660 IC50 4000 nM Low DOI: 10.1016/j.bmc.2017.07.015
PMID: 28720328 		1