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BDBM50497311

E3L057811
Internal ID: BDB057811
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057811/BDB057811.sdf
Basic Properties
Compound ID
E3L057811
Internal ID
BDB057811
Molecular formula
C21H16F3N3S
Molecular weight
399.441000
Exact mass
399.101703
XLogP
6.2976
TPSA
37.8100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 5100.00000000 nM
1 activity record(s) imported
InChIKey
ZQRSIOPIXLOGBQ-UHFFFAOYSA-N
SMILES
Cc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)s1
Aliases
BDBM50497311 (preferred) N-[(5-methylthiophen-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (source_name) BDBM50497311 (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:BDBM50497311 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497311 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID49853169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057811/BDB057811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057811/BDB057811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057811/BDB057811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057811/BDB057811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057811/BDB057811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497311 IC50 5100 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1