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BDBM50497321

E3L057821
Internal ID: BDB057821
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB057821/BDB057821.sdf
Basic Properties
Compound ID
E3L057821
Internal ID
BDB057821
Molecular formula
C28H18F6N4
Molecular weight
524.468000
Exact mass
524.143566
XLogP
8.0085
TPSA
50.7000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 4900.00000000 nM
1 activity record(s) imported
InChIKey
SWASCNCPLZVFKK-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cc(-c2ccc(CNc3nc(-c4ccccc4C(F)(F)F)nc4ccccc34)cc2)ccn1
Aliases
BDBM50497321 (preferred) 2-[2-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]quinazolin-4-amine (source_name) BDBM50497321 (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:BDBM50497321 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497321 Open - 10.1021/jm5010495 PMID: 25229643
PubChem CID118721298 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cc(-c2ccc(CNc3nc(-c4ccccc4C(F)(F)F)nc4ccccc34)cc2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057821/BDB057821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057821/BDB057821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057821/BDB057821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057821/BDB057821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057821/BDB057821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50497321 IC50 4900 nM Low DOI: 10.1021/jm5010495
PMID: 25229643 		1