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2-(2-Acetamidoacetyl)oxyacetic acid

E3L055153
Internal ID: BDB055153
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB055153/BDB055153.sdf
Basic Properties
Compound ID
E3L055153
Internal ID
BDB055153
Molecular formula
C6H9NO5
Molecular weight
175.140000
Exact mass
175.048072
XLogP
-1.2497
TPSA
92.7000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
12 / 0
Activity summary
IC50 unknown 210000.00000000 nM
2 activity record(s) imported
InChIKey
HBXKIQPRCSNDBN-UHFFFAOYSA-N
SMILES
CC(=O)NCC(=O)OCC(=O)O
Aliases
BDBM50401759 (preferred) 2-(2-Acetamidoacetyl)oxyacetic acid (source_name) BDBM50401759 (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:BDBM50401759 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401759 Open - 10.1016/j.bmcl.2012.10.004 PMID: 23084901
PubChem CID71459723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCC(=O)OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055153/BDB055153.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055153/BDB055153.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055153/BDB055153.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055153/BDB055153.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055153/BDB055153.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401759 IC50 1800000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401759 IC50 210000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1