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Ksq-4279

E3L028594
Internal ID: BDB028594
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB028594/BDB028594.sdf
Basic Properties
Compound ID
E3L028594
Internal ID
BDB028594
Molecular formula
C27H25F3N8O
Molecular weight
534.546000
Exact mass
534.210342
XLogP
5.6808
TPSA
96.4300
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
KCBWAFJCKVKYHO-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
Aliases
BDBM580031 (preferred) Ksq-4279 (source_name) BDBM580031 (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:BDBM580031 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580031 Open - 10.7270/Q2Z89J20 PMID: 38889606
PubChem CID150782011 Open -
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)cn4C(C)C)cc3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028594/BDB028594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028594/BDB028594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028594/BDB028594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028594/BDB028594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028594/BDB028594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM580031 IC50 21 nM High DOI: 10.7270/Q2Z89J20
PMID: 38889606 		1