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3-[2-(3-Butylphenyl)ethenyl]benzene-1,2,4,5-tetrol

E3L000164
Internal ID: BDB000164
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000164/BDB000164.sdf
Basic Properties
Compound ID
E3L000164
Internal ID
BDB000164
Molecular formula
C18H20O4
Molecular weight
300.354000
Exact mass
300.136159
XLogP
4.0220
TPSA
80.9200
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
Ki unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
LQXJBYZUQZSAMT-UHFFFAOYSA-N
SMILES
CCCCc1cccc(C=Cc2c(O)c(O)cc(O)c2O)c1
Aliases
BDBM13163 (preferred) 3-[2-(3-Butylphenyl)ethenyl]benzene-1,2,4,5-tetrol (source_name) BDBM13163 (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:BDBM13163 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13163 Open - 10.1016/j.bmcl.2006.08.072 PMID: 16962773
PubChem CID91562998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1cccc(C=Cc2c(O)c(O)cc(O)c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000164/BDB000164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000164/BDB000164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000164/BDB000164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000164/BDB000164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000164/BDB000164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13163 Ki 480 nM Moderate DOI: 10.1016/j.bmcl.2006.08.072
PMID: 16962773 		1