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US10669234, Example 56

E3L018846
Internal ID: BDB018846
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018846/BDB018846.sdf
Basic Properties
Compound ID
E3L018846
Internal ID
BDB018846
Molecular formula
C13H18N4OS
Molecular weight
278.381000
Exact mass
278.120132
XLogP
2.1748
TPSA
60.2300
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
QNESVFTZDYIHNM-NSHDSACASA-N
SMILES
CC(C)c1csc(N(C)C(=O)[C@@H]2CCCN2C#N)n1
Aliases
BDBM445117 (preferred) US10669234, Example 56 (source_name) BDBM445117 (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:BDBM445117 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445117 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205618 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1csc(N(C)C(=O)[C@@H]2CCCN2C#N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018846/BDB018846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018846/BDB018846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018846/BDB018846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018846/BDB018846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018846/BDB018846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component
BindingDB:BDBM445117 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component
BindingDB:BDBM445117 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1