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BDBM350366

E3L016446
Internal ID: BDB016446
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016446/BDB016446.sdf
Basic Properties
Compound ID
E3L016446
Internal ID
BDB016446
Molecular formula
C28H19ClF3N3
Molecular weight
489.928000
Exact mass
489.121960
XLogP
8.2481
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
UAXZOCYIZZRAEU-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(-c4ccc(Cl)cc4)cc3)cccc2n1
Aliases
BDBM350366 (preferred) N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (source_name) BDBM350366 (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:BDBM350366 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350366 Open - 10.7270/Q2TF00H8
PubChem CID139208739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(-c4ccc(Cl)cc4)cc3)cccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016446/BDB016446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016446/BDB016446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016446/BDB016446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016446/BDB016446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016446/BDB016446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350366 IC50 2200 nM Low DOI: 10.7270/Q2TF00H8 1