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(Oxiran-2-yl)methyl 3-nitrobenzene-1-sulfonate

E3L028487
Internal ID: BDB028487
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028487/BDB028487.sdf
Basic Properties
Compound ID
E3L028487
Internal ID
BDB028487
Molecular formula
C9H9NO6S
Molecular weight
259.239000
Exact mass
259.015058
XLogP
0.6989
TPSA
99.0400
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 749.00000000 nM
1 activity record(s) imported
InChIKey
AIHIHVZYAAMDPM-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)OCC2CO2)c1
Aliases
BDBM579880 (preferred) (Oxiran-2-yl)methyl 3-nitrobenzene-1-sulfonate (source_name) BDBM579880 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM579880 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579880 Open - 10.7270/Q2S75M66
PubChem CID286836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1cccc(S(=O)(=O)OCC2CO2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028487/BDB028487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028487/BDB028487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028487/BDB028487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028487/BDB028487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028487/BDB028487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579880 IC50 749 nM Moderate DOI: 10.7270/Q2S75M66 1