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BDBM50334671

E3L052966
Internal ID: BDB052966
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB052966/BDB052966.sdf
Basic Properties
Compound ID
E3L052966
Internal ID
BDB052966
Molecular formula
C39H32O14
Molecular weight
724.671000
Exact mass
724.179206
XLogP
4.6745
TPSA
222.6500
HBA / HBD
14 / 6
Rotatable bonds
9
Heavy atoms / rings
53 / 6
Activity summary
IC50 > 10400.00000000 nM
1 activity record(s) imported
InChIKey
WBVRCCKJZJQHSU-AUGJSLJKSA-N
SMILES
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(=O)c-3c2O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1
Aliases
BDBM50334671 (preferred) BDBM50334671 (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:BDBM50334671 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50334671 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](OC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052966/BDB052966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052966/BDB052966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052966/BDB052966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052966/BDB052966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052966/BDB052966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50334671 IC50 >10400 nM Low DOI: 10.1016/j.bmc.2010.10.046
PMID: 21087868 		1