< Back to small molecule database

BDBM50646526

E3L065077
Internal ID: BDB065077
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB065077/BDB065077.sdf
Basic Properties
Compound ID
E3L065077
Internal ID
BDB065077
Molecular formula
C25H21N7O2
Molecular weight
451.490000
Exact mass
451.175673
XLogP
3.3685
TPSA
100.6100
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 806.00000000 nM
1 activity record(s) imported
InChIKey
OIXBVTLTVSJKSE-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1
Aliases
BDBM50646526 (preferred) 2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (source_name) BDBM50646526 (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:BDBM50646526 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646526 Open - 10.7270/Q2Z89J20 PMID: 38889606
PubChem CID170095997 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(-n4cccn4)cc3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065077/BDB065077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065077/BDB065077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065077/BDB065077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065077/BDB065077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065077/BDB065077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50646526 IC50 806 nM Moderate DOI: 10.7270/Q2Z89J20
PMID: 38889606 		1