< Back to small molecule database

BDBM50646518

E3L065069
Internal ID: BDB065069
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB065069/BDB065069.sdf
Basic Properties
Compound ID
E3L065069
Internal ID
BDB065069
Molecular formula
C28H21F3N6OS
Molecular weight
546.578000
Exact mass
546.144965
XLogP
6.5797
TPSA
78.4900
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NQUUKKVVTLDHKN-UHFFFAOYSA-N
SMILES
CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4cccc5ncsc45)nc32)cc1
Aliases
BDBM50646518 (preferred) 2-(1,3-Benzothiazol-7-yl)-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (source_name) BDBM50646518 (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:BDBM50646518 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646518 Open - 10.7270/Q2Z89J20 PMID: 38889606
PubChem CID177377985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4cccc5ncsc45)nc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065069/BDB065069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065069/BDB065069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065069/BDB065069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065069/BDB065069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065069/BDB065069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50646518 IC50 >10000 nM Low DOI: 10.7270/Q2Z89J20
PMID: 38889606 		1