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1-phenyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one

E3L002917
Internal ID: BDB002917
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002917/BDB002917.sdf
Basic Properties
Compound ID
E3L002917
Internal ID
BDB002917
Molecular formula
C15H10N4O
Molecular weight
262.272000
Exact mass
262.085461
XLogP
2.2378
TPSA
63.0500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
WNTCOOOGTSGZLG-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccccc2n2c(-c3ccccc3)nnc12
Aliases
BDBM48678 (preferred) 1-phenyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one (source_name) BDBM48678 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM48678 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48678 Open - 10.7270/Q2HD7T4S
PubChem CID901348 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccccc2n2c(-c3ccccc3)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002917/BDB002917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002917/BDB002917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002917/BDB002917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002917/BDB002917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002917/BDB002917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM48678 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1