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BDBM237608

E3L011490
Internal ID: BDB011490
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011490/BDB011490.sdf
Basic Properties
Compound ID
E3L011490
Internal ID
BDB011490
Molecular formula
C33H32N4O4S
Molecular weight
580.710000
Exact mass
580.214427
XLogP
5.0263
TPSA
107.6100
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 > 54800.00000000 nM
1 activity record(s) imported
InChIKey
JYKLITXYHKPYDS-MMTVBGGISA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CSc2c(NC(=O)c3ccc(C(C)=O)cc3)cccc2N(Cc2cccc3ccccc23)C1=O
Aliases
BDBM237608 (preferred) 4-acetyl-N-[(3R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]benzamide (source_name) BDBM237608 (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:BDBM237608 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237608 Open - 10.7270/Q2X92968
PubChem CID90060653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1CSc2c(NC(=O)c3ccc(C(C)=O)cc3)cccc2N(Cc2cccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011490/BDB011490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011490/BDB011490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011490/BDB011490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011490/BDB011490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011490/BDB011490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237608 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1