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US10300074, Compd 45

E3L021675
Internal ID: BDB021675
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB021675/BDB021675.sdf
Basic Properties
Compound ID
E3L021675
Internal ID
BDB021675
Molecular formula
C30H38N4O4
Molecular weight
518.658000
Exact mass
518.289306
XLogP
2.9030
TPSA
110.7700
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
Ki < 25000.00000000 nM
2 activity record(s) imported
InChIKey
WWSXHSXXXOEQKI-UQFYKGKHSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(O)cc2[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
Aliases
BDBM518381 (preferred) US10300074, Compd 45 (source_name) BDBM518381 (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:BDBM518381 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518381 Open - 10.7270/Q2S185NQ
PubChem CID118467925 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]1Cc2ccc(O)cc2[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021675/BDB021675.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021675/BDB021675.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021675/BDB021675.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021675/BDB021675.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021675/BDB021675.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM518381 Ki <25000 nM Uncertain DOI: 10.7270/Q2S185NQ 2 source records