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BDBM59378

E3L003077
Internal ID: BDB003077
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003077/BDB003077.sdf
Basic Properties
Compound ID
E3L003077
Internal ID
BDB003077
Molecular formula
C13H15NO5S
Molecular weight
297.332000
Exact mass
297.067094
XLogP
1.0602
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
XSZVWSFTLWWYOY-UHFFFAOYSA-N
SMILES
CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1(=O)=O
Aliases
BDBM59378 (preferred) 2-(1,1,4-triketo-2,2-dimethyl-3H-1,5-benzothiazepin-5-yl)acetic acid (source_name) BDBM59378 (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:BDBM59378 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59378 Open - 10.7270/Q2HD7T4S
PubChem CID5307718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003077/BDB003077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003077/BDB003077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003077/BDB003077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003077/BDB003077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003077/BDB003077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59378 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1