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2-[(2S)-pyrrolidine-2-carbonyl]oxyacetic acid

E3L055149
Internal ID: BDB055149
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB055149/BDB055149.sdf
Basic Properties
Compound ID
E3L055149
Internal ID
BDB055149
Molecular formula
C7H11NO4
Molecular weight
173.168000
Exact mass
173.068808
XLogP
-0.6338
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
12 / 1
Activity summary
IC50 unknown 500000.00000000 nM
2 activity record(s) imported
InChIKey
LYNHVQJBAXNJBW-YFKPBYRVSA-N
SMILES
O=C(O)COC(=O)[C@@H]1CCCN1
Aliases
BDBM50401755 (preferred) 2-[(2S)-pyrrolidine-2-carbonyl]oxyacetic acid (source_name) BDBM50401755 (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:BDBM50401755 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401755 Open - 10.1016/j.bmcl.2012.10.004 PMID: 23084901
PubChem CID71454255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COC(=O)[C@@H]1CCCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055149/BDB055149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055149/BDB055149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055149/BDB055149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055149/BDB055149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055149/BDB055149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401755 IC50 600000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401755 IC50 500000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1