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Flupentixol

E3L003494
Internal ID: BDB003494
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB003494/BDB003494.sdf
Basic Properties
Compound ID
E3L003494
Internal ID
BDB003494
Molecular formula
C23H25F3N2OS
Molecular weight
434.527000
Exact mass
434.163969
XLogP
4.6017
TPSA
26.7100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 7000.00000000 nM
1 activity record(s) imported
InChIKey
NJMYODHXAKYRHW-DVZOWYKESA-N
SMILES
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
Aliases
BDBM79172 (preferred) Flupentixol (source_name) BDBM79172 (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:BDBM79172 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79172 Open - 10.1021/acs.jmedchem.6b00596 PMID: 27362876
PubChem CID5281881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003494/BDB003494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003494/BDB003494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003494/BDB003494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003494/BDB003494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003494/BDB003494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM79172 IC50 7000 nM Low DOI: 10.1021/acs.jmedchem.6b00596
PMID: 27362876 		1