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Pimozide

E3L052956
Internal ID: BDB052956
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB052956/BDB052956.sdf
Basic Properties
Compound ID
E3L052956
Internal ID
BDB052956
Molecular formula
C28H29F2N3O
Molecular weight
461.556000
Exact mass
461.227869
XLogP
5.8570
TPSA
41.0300
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
YVUQSNJEYSNKRX-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Aliases
BDBM50334150 (preferred) Pimozide (source_name) BDBM50334150 (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:BDBM50334150 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50334150 Open - 10.1021/acs.jmedchem.6b00596 PMID: 27362876
PubChem CID16362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052956/BDB052956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052956/BDB052956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052956/BDB052956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052956/BDB052956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052956/BDB052956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50334150 IC50 2000 nM Low DOI: 10.1021/acs.jmedchem.6b00596
PMID: 27362876 		1