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AoxSPY

E3L000237
Internal ID: BDB000237
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000237/BDB000237.sdf
Basic Properties
Compound ID
E3L000237
Internal ID
BDB000237
Molecular formula
C20H24N4O6
Molecular weight
416.434000
Exact mass
416.169584
XLogP
0.8166
TPSA
158.9900
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
Kd unknown 120000.00000000 nM
1 activity record(s) imported
InChIKey
BODQOOUNYXVFCW-PJODQICGSA-N
SMILES
C[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)co1
Aliases
BDBM17339 (preferred) AoxSPY (source_name) BDBM17339 (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:BDBM17339 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17339 Open - 10.1016/j.bmc.2007.02.010 PMID: 17336535
PubChem CID23647737 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)co1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000237/BDB000237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000237/BDB000237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000237/BDB000237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000237/BDB000237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000237/BDB000237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM17339 Kd 120000 nM Low DOI: 10.1016/j.bmc.2007.02.010
PMID: 17336535 		1