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US10669234, Example 9

E3L018799
Internal ID: BDB018799
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018799/BDB018799.sdf
Basic Properties
Compound ID
E3L018799
Internal ID
BDB018799
Molecular formula
C21H21N3O2
Molecular weight
347.418000
Exact mass
347.163377
XLogP
3.1968
TPSA
56.5700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
NXYQNEYXTVQPQF-FQEVSTJZSA-N
SMILES
COc1ccc(-c2cccc3c2CCN3C(=O)[C@@H]2CCCN2C#N)cc1
Aliases
BDBM445070 (preferred) US10669234, Example 9 (source_name) BDBM445070 (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:BDBM445070 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445070 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID140885140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cccc3c2CCN3C(=O)[C@@H]2CCCN2C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018799/BDB018799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018799/BDB018799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018799/BDB018799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018799/BDB018799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018799/BDB018799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445070 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445070 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1