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BDBM50401746

E3L055140
Internal ID: BDB055140
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB055140/BDB055140.sdf
Basic Properties
Compound ID
E3L055140
Internal ID
BDB055140
Molecular formula
C16H21N3O6
Molecular weight
351.359000
Exact mass
351.143035
XLogP
-1.1949
TPSA
147.8200
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
25 / 1
Activity summary
IC50 unknown 160000.00000000 nM
2 activity record(s) imported
InChIKey
VQDVDJQYFIVYCL-JQWIXIFHSA-N
SMILES
C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O
Aliases
BDBM50401746 (preferred) 2-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]oxyacetic acid (source_name) BDBM50401746 (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:BDBM50401746 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401746 Open - 10.1016/j.bmcl.2012.10.004 PMID: 23084901
PubChem CID71454253 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)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055140/BDB055140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055140/BDB055140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055140/BDB055140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055140/BDB055140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055140/BDB055140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401746 IC50 160000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401746 IC50 560000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1