< Back to small molecule database

BDBM83926

E3L003664
Internal ID: BDB003664
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003664/BDB003664.sdf
Basic Properties
Compound ID
E3L003664
Internal ID
BDB003664
Molecular formula
C17H16FN3O4S2
Molecular weight
409.464000
Exact mass
409.056626
XLogP
2.9480
TPSA
92.5100
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 7980.00000000 nM
2 activity record(s) imported
InChIKey
XORSJDAGESXRSD-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3F)nc2c1
Aliases
BDBM83926 (preferred) 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (source_name) BDBM83926 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM83926 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83926 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2560785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3F)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003664/BDB003664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003664/BDB003664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003664/BDB003664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003664/BDB003664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003664/BDB003664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83926 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83926 IC50 7980 nM Low DOI: 10.7270/Q2JS9NZB 1