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BDBM350365

E3L016445
Internal ID: BDB016445
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016445/BDB016445.sdf
Basic Properties
Compound ID
E3L016445
Internal ID
BDB016445
Molecular formula
C28H18Cl2F3N3
Molecular weight
524.373000
Exact mass
523.082988
XLogP
8.9015
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
AIIAOWPWHYSYAO-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(-c4ccc(Cl)c(Cl)c4)cc3)cccc2n1
Aliases
BDBM350365 (preferred) N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (source_name) BDBM350365 (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:BDBM350365 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350365 Open - 10.7270/Q2TF00H8
PubChem CID139208738 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)c(Cl)c4)cc3)cccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016445/BDB016445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016445/BDB016445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016445/BDB016445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016445/BDB016445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016445/BDB016445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350365 IC50 1400 nM Low DOI: 10.7270/Q2TF00H8 1