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US10669234, Example 66

E3L018856
Internal ID: BDB018856
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018856/BDB018856.sdf
Basic Properties
Compound ID
E3L018856
Internal ID
BDB018856
Molecular formula
C16H16N4O2
Molecular weight
296.330000
Exact mass
296.127326
XLogP
2.2499
TPSA
73.3700
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 55000.00000000 nM
2 activity record(s) imported
InChIKey
KNCJNJOLZXCRRY-ZDUSSCGKSA-N
SMILES
CN(C(=O)[C@@H]1CCCN1C#N)c1cc(-c2ccccc2)on1
Aliases
BDBM445127 (preferred) US10669234, Example 66 (source_name) BDBM445127 (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:BDBM445127 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445127 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)[C@@H]1CCCN1C#N)c1cc(-c2ccccc2)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018856/BDB018856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018856/BDB018856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018856/BDB018856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018856/BDB018856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018856/BDB018856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445127 IC50 55000 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445127 IC50 55000 nM Low DOI: 10.7270/Q22N559S 1