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(-)-Aricine

E3L003270
Internal ID: BDB003270
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB003270/BDB003270.sdf
Basic Properties
Compound ID
E3L003270
Internal ID
BDB003270
Molecular formula
C22H26N2O4
Molecular weight
382.460000
Exact mass
382.189257
XLogP
3.1874
TPSA
63.7900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 47700.00000000 nM
1 activity record(s) imported
InChIKey
KXEMQEGRZWUKJS-RURTYGRKSA-N
SMILES
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]12
Aliases
BDBM65524 (preferred) (-)-Aricine (source_name) BDBM65524 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09936 UCHL1
Ubiquitin carboxyl-terminal hydrolase isozyme L1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM65524 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM65524 Open - 10.1021/acschembio.7b00543 PMID: 28836754
PubChem CID72313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003270/BDB003270.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003270/BDB003270.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003270/BDB003270.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003270/BDB003270.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003270/BDB003270.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM65524 IC50 47700 nM Low DOI: 10.1021/acschembio.7b00543
PMID: 28836754 		1