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BDBM50497353

E3L057853
Internal ID: BDB057853
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057853/BDB057853.sdf
Basic Properties
Compound ID
E3L057853
Internal ID
BDB057853
Molecular formula
C22H16F3N3
Molecular weight
379.385000
Exact mass
379.129632
XLogP
5.9277
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
XSLPKHQATHBXTP-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1
Aliases
BDBM50497353 (preferred) N-benzyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (source_name) BDBM50497353 (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:BDBM50497353 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497353 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID49853223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057853/BDB057853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057853/BDB057853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057853/BDB057853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057853/BDB057853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057853/BDB057853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497353 IC50 3100 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1