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1-(4-Methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine

E3L003065
Internal ID: BDB003065
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003065/BDB003065.sdf
Basic Properties
Compound ID
E3L003065
Internal ID
BDB003065
Molecular formula
C13H19NO3S
Molecular weight
269.366000
Exact mass
269.108564
XLogP
2.0965
TPSA
46.6100
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
LNQKGNFEXBPNNA-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N2CCCC2)c(C)c1C
Aliases
BDBM59366 (preferred) 1-(4-Methoxy-2,3-dimethylphenyl)sulfonylpyrrolidine (source_name) BDBM59366 (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:BDBM59366 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59366 Open - 10.7270/Q2HD7T4S
PubChem CID970938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N2CCCC2)c(C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003065/BDB003065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003065/BDB003065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003065/BDB003065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003065/BDB003065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003065/BDB003065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59366 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1