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BDBM50497314

E3L057814
Internal ID: BDB057814
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057814/BDB057814.sdf
Basic Properties
Compound ID
E3L057814
Internal ID
BDB057814
Molecular formula
C23H15F3N4
Molecular weight
404.395000
Exact mass
404.124881
XLogP
5.1742
TPSA
50.7000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 8900.00000000 nM
1 activity record(s) imported
InChIKey
KYOWVODGEUVLFO-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1-c1nc(NCC#Cc2cccnc2)c2ccccc2n1
Aliases
BDBM50497314 (preferred) N-(3-pyridin-3-ylprop-2-ynyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (source_name) BDBM50497314 (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:BDBM50497314 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497314 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccccc1-c1nc(NCC#Cc2cccnc2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057814/BDB057814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057814/BDB057814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057814/BDB057814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057814/BDB057814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057814/BDB057814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497314 IC50 8900 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1