< Back to small molecule database

BDBM13161

E3L000162
Internal ID: BDB000162
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000162/BDB000162.sdf
Basic Properties
Compound ID
E3L000162
Internal ID
BDB000162
Molecular formula
C16H16O4
Molecular weight
272.300000
Exact mass
272.104859
XLogP
3.1550
TPSA
80.9200
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
Ki unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
GFDNZBBKXLKELZ-UHFFFAOYSA-N
SMILES
Oc1cc(O)c(O)c(C=CCCc2ccccc2)c1O
Aliases
BDBM13161 (preferred) BDBM13161 (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:BDBM13161 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13161 Open - 10.1016/j.bmcl.2006.08.072 PMID: 16962773
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1cc(O)c(O)c(C=CCCc2ccccc2)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000162/BDB000162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000162/BDB000162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000162/BDB000162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000162/BDB000162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000162/BDB000162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13161 Ki 1300 nM Low DOI: 10.1016/j.bmcl.2006.08.072
PMID: 16962773 		1