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1-benzyl-3-(3-butynylamino)-5-chloro-2(1H)-pyrazinone

E3L003175
Internal ID: BDB003175
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003175/BDB003175.sdf
Basic Properties
Compound ID
E3L003175
Internal ID
BDB003175
Molecular formula
C15H14ClN3O
Molecular weight
287.750000
Exact mass
287.082540
XLogP
2.3802
TPSA
46.9200
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
FPDXZHPZMYTSLU-UHFFFAOYSA-N
SMILES
C#CCCNc1nc(Cl)cn(Cc2ccccc2)c1=O
Aliases
BDBM59476 (preferred) 1-benzyl-3-(3-butynylamino)-5-chloro-2(1H)-pyrazinone (source_name) BDBM59476 (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:BDBM59476 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59476 Open - 10.7270/Q2HD7T4S
PubChem CID7119659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCCNc1nc(Cl)cn(Cc2ccccc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003175/BDB003175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003175/BDB003175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003175/BDB003175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003175/BDB003175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003175/BDB003175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59476 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1