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BDBM237587

E3L011469
Internal ID: BDB011469
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011469/BDB011469.sdf
Basic Properties
Compound ID
E3L011469
Internal ID
BDB011469
Molecular formula
C23H29N3O4S
Molecular weight
443.569000
Exact mass
443.187877
XLogP
1.9225
TPSA
95.5800
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 54200.00000000 nM
1 activity record(s) imported
InChIKey
RVYZVHZENJHUGW-KKFHFHRHSA-N
SMILES
CN[C@@H](C)C(=O)NC1CS(=O)(=O)c2ccccc2N(CCCCc2ccccc2)C1=O
Aliases
BDBM237587 (preferred) (2S)-2-(methylamino)-N-[1,1,4-trioxo-5-(4-phenylbutyl)-2,3-dihydro-1lambda6,5-benzothiazepin-3-yl]propanamide (source_name) BDBM237587 (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:BDBM237587 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237587 Open - 10.7270/Q2X92968
PubChem CID73056595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)NC1CS(=O)(=O)c2ccccc2N(CCCCc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011469/BDB011469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011469/BDB011469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011469/BDB011469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011469/BDB011469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011469/BDB011469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237587 IC50 >54200 nM Low DOI: 10.7270/Q2X92968 1