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2-[(2S)-2-amino-3-phenylpropanoyl]oxyacetic acid

E3L055142
Internal ID: BDB055142
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB055142/BDB055142.sdf
Basic Properties
Compound ID
E3L055142
Internal ID
BDB055142
Molecular formula
C11H13NO4
Molecular weight
223.228000
Exact mass
223.084458
XLogP
0.1842
TPSA
89.6200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
16 / 1
Activity summary
IC50 unknown 1100000.00000000 nM
2 activity record(s) imported
InChIKey
GXNXKYLDEYCTMX-VIFPVBQESA-N
SMILES
N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O
Aliases
BDBM50401748 (preferred) 2-[(2S)-2-amino-3-phenylpropanoyl]oxyacetic acid (source_name) BDBM50401748 (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:BDBM50401748 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401748 Open - 10.1016/j.bmcl.2012.10.004 PMID: 23084901
PubChem CID66972393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055142/BDB055142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055142/BDB055142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055142/BDB055142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055142/BDB055142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055142/BDB055142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401748 IC50 1600000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401748 IC50 1100000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1