< Back to small molecule database

BDBM50497329

E3L057829
Internal ID: BDB057829
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057829/BDB057829.sdf
Basic Properties
Compound ID
E3L057829
Internal ID
BDB057829
Molecular formula
C23H18F3N3O
Molecular weight
409.411000
Exact mass
409.140197
XLogP
5.9363
TPSA
47.0400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 6200.00000000 nM
1 activity record(s) imported
InChIKey
KPWVADZIPBQNQC-UHFFFAOYSA-N
SMILES
COc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)cc1
Aliases
BDBM50497329 (preferred) N-[(4-methoxyphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (source_name) BDBM50497329 (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:BDBM50497329 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497329 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID49853155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057829/BDB057829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057829/BDB057829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057829/BDB057829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057829/BDB057829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057829/BDB057829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497329 IC50 6200 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1