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3-Ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

E3L000160
Internal ID: BDB000160
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000160/BDB000160.sdf
Basic Properties
Compound ID
E3L000160
Internal ID
BDB000160
Molecular formula
C8H8O4
Molecular weight
168.148000
Exact mass
168.042259
XLogP
1.1520
TPSA
80.9200
HBA / HBD
4 / 4
Rotatable bonds
1
Heavy atoms / rings
12 / 1
Activity summary
Ki unknown 10400.00000000 nM
1 activity record(s) imported
InChIKey
HPINTYLIRRVITJ-UHFFFAOYSA-N
SMILES
C=Cc1c(O)c(O)cc(O)c1O
Aliases
BDBM13159 (preferred) 3-Ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (source_name) BDBM13159 (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:BDBM13159 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13159 Open - 10.1016/j.bmcl.2006.08.072 PMID: 16962773
PubChem CID53889249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=Cc1c(O)c(O)cc(O)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000160/BDB000160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000160/BDB000160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000160/BDB000160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000160/BDB000160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000160/BDB000160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13159 Ki 10400 nM Low DOI: 10.1016/j.bmcl.2006.08.072
PMID: 16962773 		1