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BDBM73146

E3L003466
Internal ID: BDB003466
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB003466/BDB003466.sdf
Basic Properties
Compound ID
E3L003466
Internal ID
BDB003466
Molecular formula
C30H25F4N7O
Molecular weight
575.570000
Exact mass
575.205671
XLogP
6.1803
TPSA
83.5400
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 8
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
CGMISVZGCLKKTB-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)c5n4CC4(CC4)C5)cc3)c2c1F
Aliases
BDBM73146 (preferred) BDBM73146 (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:BDBM73146 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73146 Open - 10.7270/Q25B079J
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)c5n4CC4(CC4)C5)cc3)c2c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003466/BDB003466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003466/BDB003466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003466/BDB003466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003466/BDB003466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003466/BDB003466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM73146 IC50 <20 nM High DOI: 10.7270/Q25B079J 1