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US10669234, Example 55

E3L018845
Internal ID: BDB018845
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018845/BDB018845.sdf
Basic Properties
Compound ID
E3L018845
Internal ID
BDB018845
Molecular formula
C16H17N5O
Molecular weight
295.346000
Exact mass
295.143310
XLogP
1.7806
TPSA
65.1600
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 55000.00000000 nM
2 activity record(s) imported
InChIKey
NWIHLTTYGVLQQC-AWEZNQCLSA-N
SMILES
CN(C(=O)[C@@H]1CCCN1C#N)c1ccn(-c2ccccc2)n1
Aliases
BDBM445116 (preferred) US10669234, Example 55 (source_name) BDBM445116 (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:BDBM445116 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445116 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135204661 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)c1ccn(-c2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018845/BDB018845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018845/BDB018845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018845/BDB018845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018845/BDB018845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018845/BDB018845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445116 IC50 55000 nM Low DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445116 IC50 55000 nM Low DOI: 10.7270/Q2CN774X 1