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US10300074, Compd 41

E3L017408
Internal ID: BDB017408
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB017408/BDB017408.sdf
Basic Properties
Compound ID
E3L017408
Internal ID
BDB017408
Molecular formula
C24H34N4O3S
Molecular weight
458.628000
Exact mass
458.235162
XLogP
2.1170
TPSA
90.5400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Ki < 25000.00000000 nM
2 activity record(s) imported
InChIKey
FWUVYMSKIZICRV-ADURKJLDSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CCCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
Aliases
BDBM391846 (preferred) US10300074, Compd 41 (source_name) BDBM391846 (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:BDBM391846 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM391846 Open - 10.7270/Q25B04VG
PubChem CID90201642 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]1CCS[C@H]2CCCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017408/BDB017408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017408/BDB017408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017408/BDB017408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017408/BDB017408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017408/BDB017408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391846 Ki <25000 nM Uncertain DOI: 10.7270/Q25B04VG 2 source records