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BDBM50401747

E3L055141
Internal ID: BDB055141
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB055141/BDB055141.sdf
Basic Properties
Compound ID
E3L055141
Internal ID
BDB055141
Molecular formula
C14H18N2O5
Molecular weight
294.307000
Exact mass
294.121572
XLogP
-0.3111
TPSA
118.7200
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
21 / 1
Activity summary
IC50 unknown 350000.00000000 nM
2 activity record(s) imported
InChIKey
MNTMQQQBHBTGKK-ONGXEEELSA-N
SMILES
C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O
Aliases
BDBM50401747 (preferred) 2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]oxyacetic acid (source_name) BDBM50401747 (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:BDBM50401747 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401747 Open - 10.1016/j.bmcl.2012.10.004 PMID: 23084901
PubChem CID71459722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N)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/BDB055141/BDB055141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055141/BDB055141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055141/BDB055141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055141/BDB055141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055141/BDB055141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50401747 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:BDBM50401747 IC50 350000 nM Low DOI: 10.1016/j.bmcl.2012.10.004
PMID: 23084901 		1