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BDBM50589875

E3L061935
Internal ID: BDB061935
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB061935/BDB061935.sdf
Basic Properties
Compound ID
E3L061935
Internal ID
BDB061935
Molecular formula
C14H16N8O2S
Molecular weight
360.403000
Exact mass
360.111693
XLogP
1.0796
TPSA
138.0900
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 230.00000000 nM
2 activity record(s) imported
InChIKey
KIWKRCCIHSGWQS-VIFPVBQESA-N
SMILES
N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(C(=O)CN=[N+]=[N-])CC3)C1
Aliases
BDBM50589875 (preferred) BDBM50589875 (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:BDBM50589875 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589875 Open - 10.7270/Q21C21TN PMID: 36149939
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(C(=O)CN=[N+]=[N-])CC3)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061935/BDB061935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061935/BDB061935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061935/BDB061935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061935/BDB061935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061935/BDB061935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50589875 IC50 230 nM Moderate DOI: 10.7270/Q21C21TN
PMID: 36149939 		2 source records