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BDBM50269551

E3L050507
Internal ID: BDB050507
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050507/BDB050507.sdf
Basic Properties
Compound ID
E3L050507
Internal ID
BDB050507
Molecular formula
C25H29N5O5S
Molecular weight
511.604000
Exact mass
511.188940
XLogP
2.9182
TPSA
139.2600
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 590.00000000 nM
1 activity record(s) imported
InChIKey
PXNTUWQTFIZMTI-UHFFFAOYSA-N
SMILES
CCc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
Aliases
BDBM50269551 (preferred) N-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]-2-(2-ethyl-4-oxoquinazolin-3-yl)acetamide (source_name) BDBM50269551 (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:BDBM50269551 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269551 Open - 10.1016/j.bmc.2017.07.015 PMID: 28720328
PubChem CID132609303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050507/BDB050507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050507/BDB050507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050507/BDB050507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050507/BDB050507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050507/BDB050507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50269551 IC50 590 nM Moderate DOI: 10.1016/j.bmc.2017.07.015
PMID: 28720328 		1