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BDBM50497318

E3L057818
Internal ID: BDB057818
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057818/BDB057818.sdf
Basic Properties
Compound ID
E3L057818
Internal ID
BDB057818
Molecular formula
C25H24N4O
Molecular weight
396.494000
Exact mass
396.195011
XLogP
5.1794
TPSA
70.9300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
QLBWMPQPUPKMIH-UHFFFAOYSA-N
SMILES
Cc1cnc(-c2ccccc2C(C)O)nc1NCc1ccc(-c2cccnc2)cc1
Aliases
BDBM50497318 (preferred) 1-[2-[5-Methyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrimidin-2-yl]phenyl]ethanol (source_name) BDBM50497318 (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:BDBM50497318 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497318 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2ccccc2C(C)O)nc1NCc1ccc(-c2cccnc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057818/BDB057818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057818/BDB057818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057818/BDB057818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057818/BDB057818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057818/BDB057818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497318 IC50 2000 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1