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1-((2-Nitrophenyl)sulfonyl)piperidine

E3L003126
Internal ID: BDB003126
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003126/BDB003126.sdf
Basic Properties
Compound ID
E3L003126
Internal ID
BDB003126
Molecular formula
C11H14N2O4S
Molecular weight
270.310000
Exact mass
270.067428
XLogP
1.7694
TPSA
80.5200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
AACRWZVDRSTLKY-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC1
Aliases
BDBM59427 (preferred) 1-((2-Nitrophenyl)sulfonyl)piperidine (source_name) BDBM59427 (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:BDBM59427 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59427 Open - 10.7270/Q2HD7T4S
PubChem CID796971 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003126/BDB003126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003126/BDB003126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003126/BDB003126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003126/BDB003126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003126/BDB003126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59427 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1