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BDBM50497364

E3L057864
Internal ID: BDB057864
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057864/BDB057864.sdf
Basic Properties
Compound ID
E3L057864
Internal ID
BDB057864
Molecular formula
C25H22N4O
Molecular weight
394.478000
Exact mass
394.179361
XLogP
5.3287
TPSA
67.7700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 8700.00000000 nM
1 activity record(s) imported
InChIKey
GKZDFQHWVXFJMI-UHFFFAOYSA-N
SMILES
CC(=O)c1ccccc1-c1ncc(C)c(NCc2ccc(-c3cccnc3)cc2)n1
Aliases
BDBM50497364 (preferred) 1-[2-[5-Methyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrimidin-2-yl]phenyl]ethanone (source_name) BDBM50497364 (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:BDBM50497364 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497364 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccccc1-c1ncc(C)c(NCc2ccc(-c3cccnc3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057864/BDB057864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057864/BDB057864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057864/BDB057864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057864/BDB057864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057864/BDB057864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497364 IC50 8700 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1