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US10300074, Compd 28

E3L021669
Internal ID: BDB021669
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB021669/BDB021669.sdf
Basic Properties
Compound ID
E3L021669
Internal ID
BDB021669
Molecular formula
C23H33N5O3
Molecular weight
427.549000
Exact mass
427.258340
XLogP
0.5833
TPSA
102.5700
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 37500.00000000 nM
4 activity record(s) imported
InChIKey
YYQVMLJSZUXZFS-LREMNVJNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCN[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
Aliases
BDBM518307 (preferred) US10300074, Compd 28 (source_name) BDBM518307 (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:BDBM518307 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518307 Open - 10.7270/Q2S185NQ
PubChem CID76071474 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]1CCN[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021669/BDB021669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021669/BDB021669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021669/BDB021669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021669/BDB021669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021669/BDB021669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM518307 Ki >50000 nM Low DOI: 10.7270/Q2S185NQ 3 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM518307 Ki 37500 nM Low DOI: 10.7270/Q2S185NQ 1