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BDBM50646529

E3L065080
Internal ID: BDB065080
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB065080/BDB065080.sdf
Basic Properties
Compound ID
E3L065080
Internal ID
BDB065080
Molecular formula
C29H24F5N7O2
Molecular weight
597.548000
Exact mass
597.191164
XLogP
5.9242
TPSA
100.6100
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 246.00000000 nM
1 activity record(s) imported
InChIKey
QVEDNMGNTXGLKF-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3c(F)cc(-c4nc(C(F)(F)F)cn4C(C)C)cc3F)c2n1
Aliases
BDBM50646529 (preferred) 2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2,6-difluoro-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (source_name) BDBM50646529 (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:BDBM50646529 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646529 Open - 10.7270/Q2Z89J20 PMID: 38889606
PubChem CID177377991 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3c(F)cc(-c4nc(C(F)(F)F)cn4C(C)C)cc3F)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065080/BDB065080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065080/BDB065080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065080/BDB065080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065080/BDB065080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065080/BDB065080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50646529 IC50 246 nM Moderate DOI: 10.7270/Q2Z89J20
PMID: 38889606 		1