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BDBM59376

E3L003075
Internal ID: BDB003075
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003075/BDB003075.sdf
Basic Properties
Compound ID
E3L003075
Internal ID
BDB003075
Molecular formula
C24H33N3O3S
Molecular weight
443.613000
Exact mass
443.224263
XLogP
2.8979
TPSA
69.7200
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
CLZFNDMEJGDKRX-UHFFFAOYSA-N
SMILES
CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
Aliases
BDBM59376 (preferred) 4-[3-(4-benzyl-1-piperazinyl)-3-oxopropyl]-N-isobutylbenzenesulfonamide (source_name) BDBM59376 (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:BDBM59376 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59376 Open - 10.7270/Q2HD7T4S
PubChem CID2951507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003075/BDB003075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003075/BDB003075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003075/BDB003075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003075/BDB003075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003075/BDB003075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59376 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1