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US10669234, Example 63

E3L018853
Internal ID: BDB018853
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018853/BDB018853.sdf
Basic Properties
Compound ID
E3L018853
Internal ID
BDB018853
Molecular formula
C22H20N4OS
Molecular weight
388.496000
Exact mass
388.135782
XLogP
4.1121
TPSA
60.2300
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
RQELPKFGBFTZSL-QUCCMNQESA-N
SMILES
CN(C(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C#N)c1nc(-c2ccccc2)cs1
Aliases
BDBM445124 (preferred) US10669234, Example 63 (source_name) BDBM445124 (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:BDBM445124 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445124 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C#N)c1nc(-c2ccccc2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018853/BDB018853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018853/BDB018853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018853/BDB018853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018853/BDB018853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018853/BDB018853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445124 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445124 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1