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5,6-Dimethylmorpholine-2,3-dione

E3L000584
Internal ID: BDB000584
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000584/BDB000584.sdf
Basic Properties
Compound ID
E3L000584
Internal ID
BDB000584
Molecular formula
C6H9NO3
Molecular weight
143.142000
Exact mass
143.058243
XLogP
-0.5636
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
10 / 1
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RVXHYESVPAJQTO-UHFFFAOYSA-N
SMILES
CC1NC(=O)C(=O)OC1C
Aliases
BDBM22777 (preferred) 5,6-Dimethylmorpholine-2,3-dione (source_name) BDBM22777 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM22777 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22777 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID3469206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1NC(=O)C(=O)OC1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000584/BDB000584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000584/BDB000584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000584/BDB000584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000584/BDB000584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000584/BDB000584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22777 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1