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BDBM699816

E3L034835
Internal ID: BDB034835
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034835/BDB034835.sdf
Basic Properties
Compound ID
E3L034835
Internal ID
BDB034835
Molecular formula
C13H12N4OS
Molecular weight
272.333000
Exact mass
272.073182
XLogP
1.4390
TPSA
69.0200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
CRRPSWYSKMFWPL-UHFFFAOYSA-N
SMILES
N#CN1CC(CNC(=O)c2nc3ccccc3s2)C1
Aliases
BDBM699816 (preferred) N-[(1-cyanoazetidin-3-yl)methyl]-1,3-benzothiazole-2-carboxamide (source_name) BDBM699816 (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:BDBM699816 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699816 Open - 10.7270/Q26Q22QQ
PubChem CID170709683 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC(CNC(=O)c2nc3ccccc3s2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034835/BDB034835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034835/BDB034835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034835/BDB034835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034835/BDB034835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034835/BDB034835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699816 IC50 100000 nM Low DOI: 10.7270/Q26Q22QQ 1