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BDBM50213414

E3L048648
Internal ID: BDB048648
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB048648/BDB048648.sdf
Basic Properties
Compound ID
E3L048648
Internal ID
BDB048648
Molecular formula
C21H20O10
Molecular weight
432.381000
Exact mass
432.105647
XLogP
0.7347
TPSA
170.0500
HBA / HBD
10 / 6
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZWCVYHPDDFISLG-AEIZVZFYSA-N
SMILES
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(=O)c-3c2O)[C@H](O)[C@H](O)[C@H]1O
Aliases
BDBM50213414 (preferred) BDBM50213414 (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:BDBM50213414 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213414 Open - 10.1016/j.bmc.2010.10.046 PMID: 21087868
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(=O)c-3c2O)[C@H](O)[C@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048648/BDB048648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048648/BDB048648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048648/BDB048648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048648/BDB048648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048648/BDB048648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50213414 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2010.10.046
PMID: 21087868 		1