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BDBM59361

E3L003060
Internal ID: BDB003060
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003060/BDB003060.sdf
Basic Properties
Compound ID
E3L003060
Internal ID
BDB003060
Molecular formula
C14H9BrN4S
Molecular weight
345.225000
Exact mass
343.973129
XLogP
3.8844
TPSA
65.3600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DEYMHFHACXKPOV-UHFFFAOYSA-N
SMILES
N#Cc1ccccc1CSc1nc2ncc(Br)cc2[nH]1
Aliases
BDBM59361 (preferred) 2-(((6-Bromo-3H-imidazo[4,5-b]pyridin-2-yl)thio)methyl)benzonitrile (source_name) BDBM59361 (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:BDBM59361 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59361 Open - 10.7270/Q2HD7T4S
PubChem CID3245059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccccc1CSc1nc2ncc(Br)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003060/BDB003060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003060/BDB003060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003060/BDB003060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003060/BDB003060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003060/BDB003060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59361 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1