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BDBM50411572

E3L055388
Internal ID: BDB055388
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB055388/BDB055388.sdf
Basic Properties
Compound ID
E3L055388
Internal ID
BDB055388
Molecular formula
C16H9F3N2O4S
Molecular weight
382.319000
Exact mass
382.023512
XLogP
3.1198
TPSA
113.2500
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
BJFPAOBRDCLORN-UHFFFAOYSA-N
SMILES
Nc1c(C(=O)c2ccc(C(F)(F)F)cc2)sc2[nH]c(=O)c(C(=O)O)cc12
Aliases
BDBM50411572 (preferred) 3-amino-6-oxo-2-[4-(trifluoromethyl)benzoyl]-7H-thieno[2,3-b]pyridine-5-carboxylic acid (source_name) BDBM50411572 (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:BDBM50411572 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50411572 Open - 10.1016/j.bmcl.2007.04.027 PMID: 17449248
PubChem CID44440969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c(C(=O)c2ccc(C(F)(F)F)cc2)sc2[nH]c(=O)c(C(=O)O)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055388/BDB055388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055388/BDB055388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055388/BDB055388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055388/BDB055388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055388/BDB055388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50411572 Ki 3600 nM Low DOI: 10.1016/j.bmcl.2007.04.027
PMID: 17449248 		1