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BDBM59439

E3L003138
Internal ID: BDB003138
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003138/BDB003138.sdf
Basic Properties
Compound ID
E3L003138
Internal ID
BDB003138
Molecular formula
C17H18BrN3O3S
Molecular weight
424.320000
Exact mass
423.025225
XLogP
2.6738
TPSA
78.8400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
TYEZAXLNSYEEJR-UHFFFAOYSA-N
SMILES
Cc1ccc(N(CC(=O)NN=Cc2cccc(Br)c2)S(C)(=O)=O)cc1
Aliases
BDBM59439 (preferred) N-[(3-bromophenyl)methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide (source_name) BDBM59439 (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:BDBM59439 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59439 Open - 10.7270/Q2HD7T4S
PubChem CID5135785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(N(CC(=O)NN=Cc2cccc(Br)c2)S(C)(=O)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003138/BDB003138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003138/BDB003138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003138/BDB003138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003138/BDB003138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003138/BDB003138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59439 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1