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BDBM50401753

E3L055147
Internal ID: BDB055147
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB055147/BDB055147.sdf
Basic Properties
Compound ID
E3L055147
Internal ID
BDB055147
Molecular formula
C12H19N3O6
Molecular weight
301.299000
Exact mass
301.127385
XLogP
-1.9314
TPSA
139.0300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
21 / 1
Activity summary
IC50 unknown 980000.00000000 nM
2 activity record(s) imported
InChIKey
WRFUUTYZFIHNDN-YUMQZZPRSA-N
SMILES
C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)OCC(=O)O
Aliases
BDBM50401753 (preferred) 2-[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]oxyacetic acid (source_name) BDBM50401753 (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:BDBM50401753 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401753 Open - 10.1016/j.bmcl.2012.10.004 PMID: 23084901
PubChem CID71456014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)CN)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/BDB055147/BDB055147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055147/BDB055147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055147/BDB055147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055147/BDB055147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055147/BDB055147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401753 IC50 980000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401753 IC50 1100000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1