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Usp5-IN-1

E3L055399
Internal ID: BDB055399
Activity data available Local docking-ready structure
Dock with Q7Z569 Dock with Q8TEY7
Structure
/e3_file/ligand_db/generated/BDB055399/BDB055399.sdf
Basic Properties
Compound ID
E3L055399
Internal ID
BDB055399
Molecular formula
C19H20ClN3O5S
Molecular weight
437.905000
Exact mass
437.081219
XLogP
2.1177
TPSA
116.6700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
Kd > 1000000.00000000 nM
2 activity record(s) imported
InChIKey
HIWYRXWPCQHOSO-UHFFFAOYSA-N
SMILES
O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1
Aliases
BDBM50412353 (preferred) Usp5-IN-1 (source_name) BDBM50412353 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q7Z569 BRAP;RNF52
BRCA1-associated protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50412353 medium
; target=BRCA1-associated protein
Q8TEY7 USP33;UBP33;KIAA1097;VDU1
Ubiquitin carboxyl-terminal hydrolase 33 (EC 3.4.19.12) (Deubiquitinating enzyme 33) (Ubiquitin thioesterase 33) (Ubiquitin-specific-processing protease 33) (VHL-interacting deubiquitinating enzyme 1) (hVDU1)		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50412353 medium
; target=Ubiquitin carboxyl-terminal hydrolase 33
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50412353 Open - 10.7270/Q25Q5189 PMID: 34648286
PubChem CID155921308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055399/BDB055399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055399/BDB055399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055399/BDB055399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055399/BDB055399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055399/BDB055399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated protein
Q7Z569
E3 ligase component 		BindingDB:BDBM50412353 Kd >1000000 nM Low DOI: 10.7270/Q25Q5189
PMID: 34648286 		1
Ubiquitin carboxyl-terminal hydrolase 33
Q8TEY7
E3 ligase component 		BindingDB:BDBM50412353 Kd >1000000 nM Low DOI: 10.7270/Q25Q5189
PMID: 34648286 		1