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BDBM59451

E3L003150
Internal ID: BDB003150
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003150/BDB003150.sdf
Basic Properties
Compound ID
E3L003150
Internal ID
BDB003150
Molecular formula
C18H15BrN2OS
Molecular weight
387.302000
Exact mass
386.008846
XLogP
5.0622
TPSA
41.9900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
FTJNHNZBUITDFW-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)Cc2csc(-c3ccccc3)n2)ccc1Br
Aliases
BDBM59451 (preferred) N-(4-bromo-3-methylphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide (source_name) BDBM59451 (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:BDBM59451 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59451 Open - 10.7270/Q2HD7T4S
PubChem CID2521214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)Cc2csc(-c3ccccc3)n2)ccc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003150/BDB003150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003150/BDB003150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003150/BDB003150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003150/BDB003150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003150/BDB003150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59451 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1