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BDBM50170

E3L002928
Internal ID: BDB002928
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002928/BDB002928.sdf
Basic Properties
Compound ID
E3L002928
Internal ID
BDB002928
Molecular formula
C19H14N4O2
Molecular weight
330.347000
Exact mass
330.111676
XLogP
3.6654
TPSA
72.9500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
AFSRQATYLSSREW-PKNBQFBNSA-N
SMILES
O=C(/C=C/c1ccco1)Nc1ccc2nn(-c3ccccc3)nc2c1
Aliases
BDBM50170 (preferred) 3-Furan-2-yl-N-(2-phenyl-2H-benzotriazol-5-yl)-acrylamide (source_name) BDBM50170 (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:BDBM50170 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50170 Open - 10.7270/Q2HD7T4S
PubChem CID727009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1ccco1)Nc1ccc2nn(-c3ccccc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002928/BDB002928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002928/BDB002928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002928/BDB002928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002928/BDB002928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002928/BDB002928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50170 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1