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BDBM59481

E3L003180
Internal ID: BDB003180
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003180/BDB003180.sdf
Basic Properties
Compound ID
E3L003180
Internal ID
BDB003180
Molecular formula
C18H22N2O3S
Molecular weight
346.452000
Exact mass
346.135114
XLogP
3.1145
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
RQQHPUPRZXMGHI-UHFFFAOYSA-N
SMILES
Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)C)ccc2C)cc1C
Aliases
BDBM59481 (preferred) 3-{[(3,4-dimethylphenyl)amino]sulfonyl}-N,N,4-trimethylbenzamide (source_name) BDBM59481 (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:BDBM59481 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59481 Open - 10.7270/Q2HD7T4S
PubChem CID961916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)C)ccc2C)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003180/BDB003180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003180/BDB003180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003180/BDB003180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003180/BDB003180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003180/BDB003180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59481 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1