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2,5-Dimethyl-3-{[4-benzylpiperazinyl]sulfonyl}thiophene

E3L003081
Internal ID: BDB003081
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003081/BDB003081.sdf
Basic Properties
Compound ID
E3L003081
Internal ID
BDB003081
Molecular formula
C17H22N2O2S2
Molecular weight
350.509000
Exact mass
350.112270
XLogP
2.8714
TPSA
40.6200
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
CTKUFPDTRNVLJM-UHFFFAOYSA-N
SMILES
Cc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)s1
Aliases
BDBM59382 (preferred) 2,5-Dimethyl-3-{[4-benzylpiperazinyl]sulfonyl}thiophene (source_name) BDBM59382 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59382 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59382 Open - 10.7270/Q2HD7T4S
PubChem CID1517748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003081/BDB003081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003081/BDB003081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003081/BDB003081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003081/BDB003081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003081/BDB003081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59382 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1