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BDBM350374

E3L016452
Internal ID: BDB016452
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016452/BDB016452.sdf
Basic Properties
Compound ID
E3L016452
Internal ID
BDB016452
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 4300.00000000 nM
1 activity record(s) imported
InChIKey
LADLGAMDRSJAPS-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cc(-c2ccc(CNc3cccc4nc(-c5ccccc5C(F)(F)F)ncc34)cc2)ccn1
Aliases
BDBM350374 (preferred) 2-[2-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]quinazolin-5-amine (source_name) BDBM350374 (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:BDBM350374 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350374 Open - 10.7270/Q2TF00H8
PubChem CID139208745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cc(-c2ccc(CNc3cccc4nc(-c5ccccc5C(F)(F)F)ncc34)cc2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016452/BDB016452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016452/BDB016452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016452/BDB016452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016452/BDB016452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016452/BDB016452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350374 IC50 4300 nM Low DOI: 10.7270/Q2TF00H8 1