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BDBM350368

E3L016448
Internal ID: BDB016448
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016448/BDB016448.sdf
Basic Properties
Compound ID
E3L016448
Internal ID
BDB016448
Molecular formula
C27H19F3N4
Molecular weight
456.471000
Exact mass
456.156181
XLogP
6.9897
TPSA
50.7000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
LMWHTNFQWCVVHK-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(-c4ccncc4)cc3)cccc2n1
Aliases
BDBM350368 (preferred) N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (source_name) BDBM350368 (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:BDBM350368 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350368 Open - 10.7270/Q2TF00H8
PubChem CID139208741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(-c4ccncc4)cc3)cccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016448/BDB016448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016448/BDB016448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016448/BDB016448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016448/BDB016448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016448/BDB016448.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350368 IC50 480 nM Moderate DOI: 10.7270/Q2TF00H8 1