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US10669234, Example 69

E3L018859
Internal ID: BDB018859
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018859/BDB018859.sdf
Basic Properties
Compound ID
E3L018859
Internal ID
BDB018859
Molecular formula
C18H19N5O2S
Molecular weight
369.450000
Exact mass
369.125946
XLogP
2.6768
TPSA
89.3300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 55000.00000000 nM
2 activity record(s) imported
InChIKey
SQNJTBNFEHPSFE-INIZCTEOSA-N
SMILES
CC(=O)Nc1cccc(-c2csc(N(C)C(=O)[C@@H]3CCCN3C#N)n2)c1
Aliases
BDBM445130 (preferred) US10669234, Example 69 (source_name) BDBM445130 (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:BDBM445130 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445130 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(-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/BDB018859/BDB018859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018859/BDB018859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018859/BDB018859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018859/BDB018859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018859/BDB018859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445130 IC50 55000 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445130 IC50 55000 nM Low DOI: 10.7270/Q22N559S 1