< Back to small molecule database

1-Azido-4-[fluoro(methoxy)phosphoryl]butane

E3L057617
Internal ID: BDB057617
Activity data available Local docking-ready structure
Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB057617/BDB057617.sdf
Basic Properties
Compound ID
E3L057617
Internal ID
BDB057617
Molecular formula
C5H11FN3O2P
Molecular weight
195.134000
Exact mass
195.057291
XLogP
2.8859
TPSA
75.0600
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
12 / 0
Activity summary
Kd unknown 7300.00000000 nM
2 activity record(s) imported
InChIKey
SYTSRWTXBVNHMW-UHFFFAOYSA-N
SMILES
COP(=O)(F)CCCCN=[N+]=[N-]
Aliases
BDBM50481599 (preferred) 1-Azido-4-[fluoro(methoxy)phosphoryl]butane (source_name) BDBM50481599 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50481599 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50481599 Open - 10.7270/Q21V5K65 PMID: 32871340
PubChem CID46231038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COP(=O)(F)CCCCN=[N+]=[N-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057617/BDB057617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057617/BDB057617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057617/BDB057617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057617/BDB057617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057617/BDB057617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481599 Kd 7300 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50481599 Ki 32000 nM Low DOI: 10.7270/Q21V5K65
PMID: 32871340 		1