< Back to small molecule database

Usp1-IN-9

E3L065062
Internal ID: BDB065062
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB065062/BDB065062.sdf
Basic Properties
Compound ID
E3L065062
Internal ID
BDB065062
Molecular formula
C29H26F3N7O2
Molecular weight
561.568000
Exact mass
561.210008
XLogP
5.6460
TPSA
100.6100
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
PZIQRTRBAXBGJR-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
Aliases
BDBM50646511 (preferred) Usp1-IN-9 (source_name) BDBM50646511 (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:BDBM50646511 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646511 Open - 10.7270/Q2Z89J20 PMID: 38889606
PubChem CID169086379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065062/BDB065062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065062/BDB065062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065062/BDB065062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065062/BDB065062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065062/BDB065062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50646511 IC50 8.8 nM Very high DOI: 10.7270/Q2Z89J20
PMID: 38889606 		1
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50646511 Ki 7 nM Very high DOI: 10.7270/Q2Z89J20
PMID: 38889606 		1