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Degrasyn

E3L056151
Internal ID: BDB056151
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB056151/BDB056151.sdf
Basic Properties
Compound ID
E3L056151
Internal ID
BDB056151
Molecular formula
C19H18BrN3O
Molecular weight
384.277000
Exact mass
383.063324
XLogP
4.4087
TPSA
65.7800
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
LIDOPKHSVQTSJY-VMEIHUARSA-N
SMILES
CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
Aliases
BDBM50437695 (preferred) Degrasyn (source_name) BDBM50437695 (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:BDBM50437695 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50437695 Open - 10.1016/j.bmcl.2013.05.093 PMID: 23791076
PubChem CID11222830 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056151/BDB056151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056151/BDB056151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056151/BDB056151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056151/BDB056151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056151/BDB056151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50437695 IC50 3000 nM Low DOI: 10.1016/j.bmcl.2013.05.093
PMID: 23791076 		1