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BDBM50411580

E3L055396
Internal ID: BDB055396
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB055396/BDB055396.sdf
Basic Properties
Compound ID
E3L055396
Internal ID
BDB055396
Molecular formula
C17H14N2O4S
Molecular weight
342.376000
Exact mass
342.067428
XLogP
2.4978
TPSA
102.2500
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
Ki > 30000.00000000 nM
1 activity record(s) imported
InChIKey
OSBNWKNVVYGMEJ-UHFFFAOYSA-N
SMILES
COC(=O)c1cc2c(N)c(C(=O)c3ccc(C)cc3)sc2[nH]c1=O
Aliases
BDBM50411580 (preferred) methyl 3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate (source_name) BDBM50411580 (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:BDBM50411580 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50411580 Open - 10.1016/j.bmcl.2007.04.027 PMID: 17449248
PubChem CID44440958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc2c(N)c(C(=O)c3ccc(C)cc3)sc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055396/BDB055396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055396/BDB055396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055396/BDB055396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055396/BDB055396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055396/BDB055396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50411580 Ki >30000 nM Low DOI: 10.1016/j.bmcl.2007.04.027
PMID: 17449248 		1