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Trifluoperazine

E3L003495
Internal ID: BDB003495
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB003495/BDB003495.sdf
Basic Properties
Compound ID
E3L003495
Internal ID
BDB003495
Molecular formula
C21H24F3N3S
Molecular weight
407.505000
Exact mass
407.164303
XLogP
4.9456
TPSA
9.7200
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 8000.00000000 nM
1 activity record(s) imported
InChIKey
ZEWQUBUPAILYHI-UHFFFAOYSA-N
SMILES
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
Aliases
BDBM79181 (preferred) Trifluoperazine (source_name) BDBM79181 (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:BDBM79181 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79181 Open - 10.1021/acs.jmedchem.6b00596 PMID: 27362876
PubChem CID5566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003495/BDB003495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003495/BDB003495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003495/BDB003495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003495/BDB003495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003495/BDB003495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM79181 IC50 8000 nM Low DOI: 10.1021/acs.jmedchem.6b00596
PMID: 27362876 		1