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2-[1-(4-Bromobenzoyl)piperidin-4-yl]-1,3-benzothiazole

E3L022075
Internal ID: BDB022075
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022075/BDB022075.sdf
Basic Properties
Compound ID
E3L022075
Internal ID
BDB022075
Molecular formula
C19H17BrN2OS
Molecular weight
401.329000
Exact mass
400.024496
XLogP
5.0786
TPSA
33.2000
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 21846.00000000 nM
1 activity record(s) imported
InChIKey
YMBNDWHOYQWHKT-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Br)cc1)N1CCC(c2nc3ccccc3s2)CC1
Aliases
BDBM519217 (preferred) 2-[1-(4-Bromobenzoyl)piperidin-4-yl]-1,3-benzothiazole (source_name) BDBM519217 (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:BDBM519217 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519217 Open - 10.7270/Q2736V2B
PubChem CID8751861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Br)cc1)N1CCC(c2nc3ccccc3s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022075/BDB022075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022075/BDB022075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022075/BDB022075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022075/BDB022075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022075/BDB022075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519217 IC50 21846 nM Low DOI: 10.7270/Q2736V2B 1