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BDBM350355

E3L016436
Internal ID: BDB016436
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016436/BDB016436.sdf
Basic Properties
Compound ID
E3L016436
Internal ID
BDB016436
Molecular formula
C23H16F3N3O2
Molecular weight
423.394000
Exact mass
423.119461
XLogP
5.6564
TPSA
56.2700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
UZSYVKYVXQHCDS-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc4c(c3)OCO4)cccc2n1
Aliases
BDBM350355 (preferred) N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (source_name) BDBM350355 (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:BDBM350355 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350355 Open - 10.7270/Q2TF00H8
PubChem CID139208728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc4c(c3)OCO4)cccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016436/BDB016436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016436/BDB016436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016436/BDB016436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016436/BDB016436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016436/BDB016436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350355 IC50 5400 nM Low DOI: 10.7270/Q2TF00H8 1