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Ac-Pro-OLeu-Gly-OGly-OH

E3L055151
Internal ID: BDB055151
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB055151/BDB055151.sdf
Basic Properties
Compound ID
E3L055151
Internal ID
BDB055151
Molecular formula
C17H26N2O8
Molecular weight
386.401000
Exact mass
386.168916
XLogP
-0.3008
TPSA
139.3100
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
27 / 1
Activity summary
IC50 unknown 76000.00000000 nM
2 activity record(s) imported
InChIKey
DVVDJCTVFFTBDW-STQMWFEESA-N
SMILES
CC(=O)N1CCC[C@H]1C(=O)O[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)O
Aliases
BDBM50401757 (preferred) Ac-Pro-OLeu-Gly-OGly-OH (source_name) BDBM50401757 (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:BDBM50401757 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401757 Open - 10.1016/j.bmcl.2012.10.004 PMID: 23084901
PubChem CID71463171 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC[C@H]1C(=O)O[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055151/BDB055151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055151/BDB055151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055151/BDB055151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055151/BDB055151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055151/BDB055151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401757 IC50 76000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401757 IC50 180000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1