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BDBM350363

E3L016443
Internal ID: BDB016443
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB016443/BDB016443.sdf
Basic Properties
Compound ID
E3L016443
Internal ID
BDB016443
Molecular formula
C23H15F3N4
Molecular weight
404.395000
Exact mass
404.124881
XLogP
5.7994
TPSA
61.6000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
DNDNKJSIFSAWHO-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CNc2cccc3nc(-c4ccccc4C(F)(F)F)ncc23)cc1
Aliases
BDBM350363 (preferred) 4-[[[2-[2-(Trifluoromethyl)phenyl]quinazolin-5-yl]amino]methyl]benzonitrile (source_name) BDBM350363 (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:BDBM350363 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350363 Open - 10.7270/Q2TF00H8
PubChem CID139208736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CNc2cccc3nc(-c4ccccc4C(F)(F)F)ncc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016443/BDB016443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016443/BDB016443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016443/BDB016443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016443/BDB016443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016443/BDB016443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM350363 IC50 3400 nM Low DOI: 10.7270/Q2TF00H8 1