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US10669234, Example 47

E3L018837
Internal ID: BDB018837
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018837/BDB018837.sdf
Basic Properties
Compound ID
E3L018837
Internal ID
BDB018837
Molecular formula
C17H18N4O2S
Molecular weight
342.424000
Exact mass
342.115047
XLogP
2.7270
TPSA
69.4600
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
HAGHQCDRXRUHJX-HNNXBMFYSA-N
SMILES
COc1cccc(-c2csc(N(C)C(=O)[C@@H]3CCCN3C#N)n2)c1
Aliases
BDBM445108 (preferred) US10669234, Example 47 (source_name) BDBM445108 (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:BDBM445108 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445108 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205926 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)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018837/BDB018837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018837/BDB018837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018837/BDB018837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018837/BDB018837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018837/BDB018837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445108 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445108 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1