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N-cyclohexyl-3-(4-methoxyphenyl)sulfonylpropanamide

E3L003053
Internal ID: BDB003053
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003053/BDB003053.sdf
Basic Properties
Compound ID
E3L003053
Internal ID
BDB003053
Molecular formula
C16H23NO4S
Molecular weight
325.430000
Exact mass
325.134779
XLogP
2.3079
TPSA
72.4700
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
GDBOKVPZCIJLBC-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)CCC(=O)NC2CCCCC2)cc1
Aliases
BDBM59354 (preferred) N-cyclohexyl-3-(4-methoxyphenyl)sulfonylpropanamide (source_name) BDBM59354 (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:BDBM59354 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59354 Open - 10.7270/Q2HD7T4S
PubChem CID3240786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)CCC(=O)NC2CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003053/BDB003053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003053/BDB003053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003053/BDB003053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003053/BDB003053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003053/BDB003053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59354 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1