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Acetoxyacetic acid

E3L003608
Internal ID: BDB003608
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB003608/BDB003608.sdf
Basic Properties
Compound ID
E3L003608
Internal ID
BDB003608
Molecular formula
C4H6O4
Molecular weight
118.088000
Exact mass
118.026609
XLogP
-0.3659
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
8 / 0
Activity summary
IC50 unknown 1100000.00000000 nM
2 activity record(s) imported
InChIKey
MLXDUYUQINCFFV-UHFFFAOYSA-N
SMILES
CC(=O)OCC(=O)O
Aliases
BDBM82195 (preferred) Acetoxyacetic acid (source_name) BDBM82195 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P19021 PAM
Peptidyl-glycine alpha-amidating monooxygenase		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM82195 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM82195 Open - 10.1016/j.bmcl.2012.10.004 PMID: 23084901
PubChem CID83766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003608/BDB003608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003608/BDB003608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003608/BDB003608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003608/BDB003608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003608/BDB003608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM82195 IC50 1100000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		2 source records