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L-Phenylalanine

E3L000345
Internal ID: BDB000345
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000345/BDB000345.sdf
Basic Properties
Compound ID
E3L000345
Internal ID
BDB000345
Molecular formula
C9H11NO2
Molecular weight
165.192000
Exact mass
165.078979
XLogP
0.6410
TPSA
63.3200
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
12 / 1
Activity summary
IC50 unknown 80200.00000000 nM
1 activity record(s) imported
InChIKey
COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES
N[C@@H](Cc1ccccc1)C(=O)O
Aliases
BDBM18073 (preferred) L-Phenylalanine (source_name) BDBM18073 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM18073 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18073 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID6140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H](Cc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000345/BDB000345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000345/BDB000345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000345/BDB000345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000345/BDB000345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000345/BDB000345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM18073 IC50 80200 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1