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BDBM50401758

E3L055152
Internal ID: BDB055152
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB055152/BDB055152.sdf
Basic Properties
Compound ID
E3L055152
Internal ID
BDB055152
Molecular formula
C12H20N2O6
Molecular weight
288.300000
Exact mass
288.132136
XLogP
-0.7188
TPSA
121.8000
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
20 / 0
Activity summary
IC50 unknown 120000.00000000 nM
2 activity record(s) imported
InChIKey
OSYOVGIYSURCJJ-VIFPVBQESA-N
SMILES
CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)O
Aliases
BDBM50401758 (preferred) 2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid (source_name) BDBM50401758 (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:BDBM50401758 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401758 Open - 10.1016/j.bmcl.2012.10.004 PMID: 23084901
PubChem CID71454254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[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/BDB055152/BDB055152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055152/BDB055152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055152/BDB055152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055152/BDB055152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055152/BDB055152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401758 IC50 120000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401758 IC50 200000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1