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BDBM50269542

E3L050502
Internal ID: BDB050502
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050502/BDB050502.sdf
Basic Properties
Compound ID
E3L050502
Internal ID
BDB050502
Molecular formula
C28H29N5O5S2
Molecular weight
579.704000
Exact mass
579.161011
XLogP
4.2129
TPSA
139.2600
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 434.00000000 nM
1 activity record(s) imported
InChIKey
SIQDOIIMXLGZCK-UHFFFAOYSA-N
SMILES
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
Aliases
BDBM50269542 (preferred) N-(4-{[(butylamino)carbonylamino]sulfonyl}phenyl)-2-[3-(4-methylphenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]acetamide (source_name) BDBM50269542 (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:BDBM50269542 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269542 Open - 10.1016/j.bmc.2017.07.015 PMID: 28720328
PubChem CID24210649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050502/BDB050502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050502/BDB050502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050502/BDB050502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050502/BDB050502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050502/BDB050502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50269542 IC50 434 nM Moderate DOI: 10.1016/j.bmc.2017.07.015
PMID: 28720328 		1