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BDBM59506

E3L003205
Internal ID: BDB003205
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003205/BDB003205.sdf
Basic Properties
Compound ID
E3L003205
Internal ID
BDB003205
Molecular formula
C23H25N5O6S2
Molecular weight
531.616000
Exact mass
531.124626
XLogP
2.3276
TPSA
147.6600
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
WVKQFLWNDASKSL-UHFFFAOYSA-N
SMILES
CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2)CC(C)O1
Aliases
BDBM59506 (preferred) 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide (source_name) BDBM59506 (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:BDBM59506 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59506 Open - 10.7270/Q2HD7T4S
PubChem CID4159660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2)CC(C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003205/BDB003205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003205/BDB003205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003205/BDB003205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003205/BDB003205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003205/BDB003205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59506 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1