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BDBM50211659

E3L048577
Internal ID: BDB048577
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048577/BDB048577.sdf
Basic Properties
Compound ID
E3L048577
Internal ID
BDB048577
Molecular formula
C23H27N5O5S
Molecular weight
485.566000
Exact mass
485.173290
XLogP
2.4044
TPSA
136.7100
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1150.00000000 nM
1 activity record(s) imported
InChIKey
GUOJBHMVGTXVNW-UHFFFAOYSA-N
SMILES
O=C(CN1CC(=O)Nc2ccccc21)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
Aliases
BDBM50211659 (preferred) N-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)acetamide (source_name) BDBM50211659 (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:BDBM50211659 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50211659 Open - 10.1016/j.bmc.2017.01.015 PMID: 28117121
PubChem CID134146909 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CC(=O)Nc2ccccc21)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048577/BDB048577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048577/BDB048577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048577/BDB048577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048577/BDB048577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048577/BDB048577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50211659 IC50 1150 nM Low DOI: 10.1016/j.bmc.2017.01.015
PMID: 28117121 		1