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BDBM59402

E3L003101
Internal ID: BDB003101
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003101/BDB003101.sdf
Basic Properties
Compound ID
E3L003101
Internal ID
BDB003101
Molecular formula
C17H15N3O3S2
Molecular weight
373.459000
Exact mass
373.055483
XLogP
4.0909
TPSA
80.3200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
NEVBASBPCXKISX-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2nc(-c3cccs3)c(NC(C)=O)s2)cc1
Aliases
BDBM59402 (preferred) N-(5-Acetylamino-4-thiophen-2-yl-thiazol-2-yl)-4-methoxy-benzamide (source_name) BDBM59402 (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:BDBM59402 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59402 Open - 10.7270/Q2HD7T4S
PubChem CID1120958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2nc(-c3cccs3)c(NC(C)=O)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003101/BDB003101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003101/BDB003101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003101/BDB003101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003101/BDB003101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003101/BDB003101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59402 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1