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3-Oct-1-enylbenzene-1,2,4,5-tetrol

E3L000161
Internal ID: BDB000161
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000161/BDB000161.sdf
Basic Properties
Compound ID
E3L000161
Internal ID
BDB000161
Molecular formula
C14H20O4
Molecular weight
252.310000
Exact mass
252.136159
XLogP
3.4926
TPSA
80.9200
HBA / HBD
4 / 4
Rotatable bonds
6
Heavy atoms / rings
18 / 1
Activity summary
Ki unknown 1250.00000000 nM
1 activity record(s) imported
InChIKey
BZSLPCVZZYXZCI-UHFFFAOYSA-N
SMILES
CCCCCCC=Cc1c(O)c(O)cc(O)c1O
Aliases
BDBM13160 (preferred) 3-Oct-1-enylbenzene-1,2,4,5-tetrol (source_name) BDBM13160 (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:BDBM13160 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13160 Open - 10.1016/j.bmcl.2006.08.072 PMID: 16962773
PubChem CID91446070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC=Cc1c(O)c(O)cc(O)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000161/BDB000161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000161/BDB000161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000161/BDB000161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000161/BDB000161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000161/BDB000161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13160 Ki 1250 nM Low DOI: 10.1016/j.bmcl.2006.08.072
PMID: 16962773 		1