< Back to small molecule database

BDBM50497322

E3L057822
Internal ID: BDB057822
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057822/BDB057822.sdf
Basic Properties
Compound ID
E3L057822
Internal ID
BDB057822
Molecular formula
C26H18F3N5
Molecular weight
457.459000
Exact mass
457.151430
XLogP
6.3847
TPSA
63.5900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
MTFZQZKUSQIDIZ-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3cncnc3)cc2)c2ccccc2n1
Aliases
BDBM50497322 (preferred) N-(4-(Pyrimidin-5-yl)benzyl)-2-(2-(trifluoromethyl)phenyl)quinazolin-4-amine (source_name) BDBM50497322 (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:BDBM50497322 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497322 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID60167818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3cncnc3)cc2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057822/BDB057822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057822/BDB057822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057822/BDB057822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057822/BDB057822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057822/BDB057822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497322 IC50 3000 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1