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BDBM59358

E3L003057
Internal ID: BDB003057
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003057/BDB003057.sdf
Basic Properties
Compound ID
E3L003057
Internal ID
BDB003057
Molecular formula
C14H11FN4O2S
Molecular weight
318.333000
Exact mass
318.058675
XLogP
2.5920
TPSA
75.8500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
IIQFFIFLPYAVSV-UHFFFAOYSA-N
SMILES
O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccco1
Aliases
BDBM59358 (preferred) N-{[4-(4-fluorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-furamide (source_name) BDBM59358 (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:BDBM59358 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59358 Open - 10.7270/Q2HD7T4S
PubChem CID3243337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003057/BDB003057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003057/BDB003057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003057/BDB003057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003057/BDB003057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003057/BDB003057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59358 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1