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BDBM50497338

E3L057838
Internal ID: BDB057838
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057838/BDB057838.sdf
Basic Properties
Compound ID
E3L057838
Internal ID
BDB057838
Molecular formula
C24H22N4O
Molecular weight
382.467000
Exact mass
382.179361
XLogP
4.6184
TPSA
70.9300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 10500.00000000 nM
1 activity record(s) imported
InChIKey
JVVYFIUJIJIECF-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2CO)nc1NCc1ccc(-c2cccnc2)cc1
Aliases
BDBM50497338 (preferred) [2-[5-Methyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrimidin-2-yl]phenyl]methanol (source_name) BDBM50497338 (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:BDBM50497338 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497338 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2CO)nc1NCc1ccc(-c2cccnc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057838/BDB057838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057838/BDB057838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057838/BDB057838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057838/BDB057838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057838/BDB057838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497338 IC50 10500 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1