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US11414402, Example 24

E3L027182
Internal ID: BDB027182
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB027182/BDB027182.sdf
Basic Properties
Compound ID
E3L027182
Internal ID
BDB027182
Molecular formula
C15H17N7O3S
Molecular weight
375.414000
Exact mass
375.111358
XLogP
-0.0989
TPSA
133.0100
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
OFYYIEBCBXHERS-UHFFFAOYSA-N
SMILES
Cn1nccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C#N)C2)cn1
Aliases
BDBM565107 (preferred) US11414402, Example 24 (source_name) BDBM565107 (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:BDBM565107 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM565107 Open - 10.7270/Q2P55RQZ
PubChem CID137352960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C#N)C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027182/BDB027182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027182/BDB027182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027182/BDB027182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027182/BDB027182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027182/BDB027182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM565107 IC50 55000 nM Low DOI: 10.7270/Q2P55RQZ 1