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BDBM50497325

E3L057825
Internal ID: BDB057825
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057825/BDB057825.sdf
Basic Properties
Compound ID
E3L057825
Internal ID
BDB057825
Molecular formula
C23H15F3N4
Molecular weight
404.395000
Exact mass
404.124881
XLogP
5.7994
TPSA
61.6000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5700.00000000 nM
1 activity record(s) imported
InChIKey
AJINFWMJEQOQHE-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)cc1
Aliases
BDBM50497325 (preferred) 4-[[[2-[2-(Trifluoromethyl)phenyl]quinazolin-4-yl]amino]methyl]benzonitrile (source_name) BDBM50497325 (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:BDBM50497325 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497325 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID49853147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057825/BDB057825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057825/BDB057825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057825/BDB057825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057825/BDB057825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057825/BDB057825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497325 IC50 5700 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1