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US11414402, Example 20

E3L027181
Internal ID: BDB027181
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB027181/BDB027181.sdf
Basic Properties
Compound ID
E3L027181
Internal ID
BDB027181
Molecular formula
C17H18N4O2S
Molecular weight
342.424000
Exact mass
342.115047
XLogP
1.9245
TPSA
77.3000
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
JDHATXDEXWFBDC-MRXNPFEDSA-N
SMILES
CN([C@@H]1CCN(C#N)C1)S(=O)(=O)c1ccc(-c2cccnc2)cc1
Aliases
BDBM565106 (preferred) US11414402, Example 20 (source_name) BDBM565106 (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:BDBM565106 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM565106 Open - 10.7270/Q2P55RQZ
PubChem CID137352254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN([C@@H]1CCN(C#N)C1)S(=O)(=O)c1ccc(-c2cccnc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027181/BDB027181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027181/BDB027181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027181/BDB027181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027181/BDB027181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027181/BDB027181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM565106 IC50 5500 nM Low DOI: 10.7270/Q2P55RQZ 1