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BDBM237588

E3L011470
Internal ID: BDB011470
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011470/BDB011470.sdf
Basic Properties
Compound ID
E3L011470
Internal ID
BDB011470
Molecular formula
C26H27N3O2S
Molecular weight
445.588000
Exact mass
445.182398
XLogP
4.0852
TPSA
61.4400
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 14885.00000000 nM
1 activity record(s) imported
InChIKey
FPZRNPBAEPRYMG-HXBUSHRASA-N
SMILES
CN[C@@H](C)C(=O)NC1CSc2ccccc2N(Cc2cccc(-c3ccccc3)c2)C1=O
Aliases
BDBM237588 (preferred) (2S)-2-(methylamino)-N-[4-oxo-5-[(3-phenylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide (source_name) BDBM237588 (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:BDBM237588 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237588 Open - 10.7270/Q2X92968
PubChem CID73056899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)NC1CSc2ccccc2N(Cc2cccc(-c3ccccc3)c2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011470/BDB011470.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011470/BDB011470.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011470/BDB011470.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011470/BDB011470.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011470/BDB011470.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237588 IC50 14885 nM Low DOI: 10.7270/Q2X92968 1