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Usp1-IN-13

E3L003454
Internal ID: BDB003454
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB003454/BDB003454.sdf
Basic Properties
Compound ID
E3L003454
Internal ID
BDB003454
Molecular formula
C30H33F4N7O
Molecular weight
583.634000
Exact mass
583.268272
XLogP
7.0018
TPSA
83.5400
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
42 / 8
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
WVTRRMYOLOYQOT-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc2cnn(CC34CCC(c5nc(C(F)(F)F)cn5C(C)C)(CC3)CC4)c2c1F
Aliases
BDBM73131 (preferred) Usp1-IN-13 (source_name) BDBM73131 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8TAF3 WDR48;KIAA1449;UAF1
WD repeat-containing protein 48		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM73131 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73131 Open - 10.7270/Q25B079J
PubChem CID175683826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1ncc2cnn(CC34CCC(c5nc(C(F)(F)F)cn5C(C)C)(CC3)CC4)c2c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003454/BDB003454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003454/BDB003454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003454/BDB003454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003454/BDB003454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003454/BDB003454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM73131 IC50 <20 nM High DOI: 10.7270/Q25B079J 1