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US10669234, Example 40

E3L018830
Internal ID: BDB018830
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018830/BDB018830.sdf
Basic Properties
Compound ID
E3L018830
Internal ID
BDB018830
Molecular formula
C18H18N4O2
Molecular weight
322.368000
Exact mass
322.142976
XLogP
2.4846
TPSA
73.3700
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
DTPPEGSKBHKTOF-KRWDZBQOSA-N
SMILES
Cc1oncc1-c1cccc2c1CCN2C(=O)[C@@H]1CCCN1C#N
Aliases
BDBM445101 (preferred) US10669234, Example 40 (source_name) BDBM445101 (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:BDBM445101 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445101 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID140885164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oncc1-c1cccc2c1CCN2C(=O)[C@@H]1CCCN1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018830/BDB018830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018830/BDB018830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018830/BDB018830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018830/BDB018830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018830/BDB018830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445101 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445101 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1