< Back to small molecule database

BDBM50411568

E3L055384
Internal ID: BDB055384
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB055384/BDB055384.sdf
Basic Properties
Compound ID
E3L055384
Internal ID
BDB055384
Molecular formula
C19H18N2O4S
Molecular weight
370.430000
Exact mass
370.098728
XLogP
3.3985
TPSA
113.2500
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
WEFAHVKSSHZNRX-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(C(=O)c2sc3[nH]c(=O)c(C(=O)O)cc3c2N)cc1
Aliases
BDBM50411568 (preferred) 3-amino-2-(4-tert-butylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid (source_name) BDBM50411568 (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:BDBM50411568 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50411568 Open - 10.1016/j.bmcl.2007.04.027 PMID: 17449248
PubChem CID44440963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(C(=O)c2sc3[nH]c(=O)c(C(=O)O)cc3c2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055384/BDB055384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055384/BDB055384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055384/BDB055384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055384/BDB055384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055384/BDB055384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50411568 Ki 1400 nM Low DOI: 10.1016/j.bmcl.2007.04.027
PMID: 17449248 		1