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US10669234, Example 81

E3L018869
Internal ID: BDB018869
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018869/BDB018869.sdf
Basic Properties
Compound ID
E3L018869
Internal ID
BDB018869
Molecular formula
C16H17N5O2S
Molecular weight
343.412000
Exact mass
343.110296
XLogP
2.1220
TPSA
82.3500
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
FJGGYYJGDVVUII-ZDUSSCGKSA-N
SMILES
COc1cccc(-c2csc(N(C)C(=O)[C@@H]3CCCN3C#N)n2)n1
Aliases
BDBM445140 (preferred) US10669234, Example 81 (source_name) BDBM445140 (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:BDBM445140 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445140 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135206072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2csc(N(C)C(=O)[C@@H]3CCCN3C#N)n2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018869/BDB018869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018869/BDB018869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018869/BDB018869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018869/BDB018869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018869/BDB018869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component
BindingDB:BDBM445140 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component
BindingDB:BDBM445140 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1