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4-Benzothiazol-2-ylpiperidyl 4-fluorophenyl ketone

E3L022081
Internal ID: BDB022081
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022081/BDB022081.sdf
Basic Properties
Compound ID
E3L022081
Internal ID
BDB022081
Molecular formula
C19H17FN2OS
Molecular weight
340.423000
Exact mass
340.104562
XLogP
4.4552
TPSA
33.2000
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 46182.00000000 nM
1 activity record(s) imported
InChIKey
AQTOKFFKMAXFDC-UHFFFAOYSA-N
SMILES
O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3s2)CC1
Aliases
BDBM519223 (preferred) 4-Benzothiazol-2-ylpiperidyl 4-fluorophenyl ketone (source_name) BDBM519223 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM519223 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519223 Open - 10.7270/Q2736V2B
PubChem CID16015842 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022081/BDB022081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022081/BDB022081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022081/BDB022081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022081/BDB022081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022081/BDB022081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519223 IC50 >46182 nM Low DOI: 10.7270/Q2736V2B 1