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US10669234, Example 7

E3L018797
Internal ID: BDB018797
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018797/BDB018797.sdf
Basic Properties
Compound ID
E3L018797
Internal ID
BDB018797
Molecular formula
C19H20N4O2
Molecular weight
336.395000
Exact mass
336.158626
XLogP
2.7930
TPSA
73.3700
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
HKTUPWJHHQLKKU-KRWDZBQOSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)CCN2C(=O)[C@@H]1CCCN1C#N
Aliases
BDBM445068 (preferred) US10669234, Example 7 (source_name) BDBM445068 (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:BDBM445068 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445068 Open - 10.7270/Q22N559S
PubChem CID135205635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)CCN2C(=O)[C@@H]1CCCN1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018797/BDB018797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018797/BDB018797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018797/BDB018797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018797/BDB018797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018797/BDB018797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445068 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1