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BDBM59434

E3L003133
Internal ID: BDB003133
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003133/BDB003133.sdf
Basic Properties
Compound ID
E3L003133
Internal ID
BDB003133
Molecular formula
C20H17N3O5S
Molecular weight
411.439000
Exact mass
411.088892
XLogP
4.5596
TPSA
110.5700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
OOOIRBWWVQJIKS-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1[N+](=O)[O-]
Aliases
BDBM59434 (preferred) N-[3-[(4-ethoxy-3-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide (source_name) BDBM59434 (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:BDBM59434 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59434 Open - 10.7270/Q2HD7T4S
PubChem CID1315879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003133/BDB003133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003133/BDB003133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003133/BDB003133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003133/BDB003133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003133/BDB003133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59434 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1