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BDBM350360

E3L016440
Internal ID: BDB016440
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016440/BDB016440.sdf
Basic Properties
Compound ID
E3L016440
Internal ID
BDB016440
Molecular formula
C23H15F6N3
Molecular weight
447.382000
Exact mass
447.117017
XLogP
6.9465
TPSA
37.8100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
WIPCUUYZMIHLKO-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccc(CNc2cccc3nc(-c4ccccc4C(F)(F)F)ncc23)cc1
Aliases
BDBM350360 (preferred) 2-[2-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-amine (source_name) BDBM350360 (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:BDBM350360 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350360 Open - 10.7270/Q2TF00H8
PubChem CID139208733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccc(CNc2cccc3nc(-c4ccccc4C(F)(F)F)ncc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016440/BDB016440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016440/BDB016440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016440/BDB016440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016440/BDB016440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016440/BDB016440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350360 IC50 5400 nM Low DOI: 10.7270/Q2TF00H8 1