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BDBM50401754

E3L055148
Internal ID: BDB055148
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB055148/BDB055148.sdf
Basic Properties
Compound ID
E3L055148
Internal ID
BDB055148
Molecular formula
C10H16N2O5
Molecular weight
244.247000
Exact mass
244.105922
XLogP
-1.0476
TPSA
109.9300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
17 / 1
Activity summary
IC50 unknown 290000.00000000 nM
2 activity record(s) imported
InChIKey
QSNJFJNXNZFJTO-BQBZGAKWSA-N
SMILES
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)OCC(=O)O
Aliases
BDBM50401754 (preferred) 2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]oxyacetic acid (source_name) BDBM50401754 (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:BDBM50401754 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401754 Open - 10.1016/j.bmcl.2012.10.004 PMID: 23084901
PubChem CID71450661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N)C(=O)N1CCC[C@H]1C(=O)OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055148/BDB055148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055148/BDB055148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055148/BDB055148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055148/BDB055148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055148/BDB055148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401754 IC50 370000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401754 IC50 290000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1