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BDBM50497347

E3L057847
Internal ID: BDB057847
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057847/BDB057847.sdf
Basic Properties
Compound ID
E3L057847
Internal ID
BDB057847
Molecular formula
C20H14F3N3S
Molecular weight
385.414000
Exact mass
385.086053
XLogP
5.9892
TPSA
37.8100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 7900.00000000 nM
1 activity record(s) imported
InChIKey
QBDAEJRHUCSSPR-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
Aliases
BDBM50497347 (preferred) N-[(thiophen-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (source_name) BDBM50497347 (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:BDBM50497347 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497347 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID3235425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057847/BDB057847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057847/BDB057847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057847/BDB057847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057847/BDB057847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057847/BDB057847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497347 IC50 7900 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1