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BDBM13158

E3L000159
Internal ID: BDB000159
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000159/BDB000159.sdf
Basic Properties
Compound ID
E3L000159
Internal ID
BDB000159
Molecular formula
C17H26O4
Molecular weight
294.391000
Exact mass
294.183109
XLogP
4.6629
TPSA
80.9200
HBA / HBD
4 / 4
Rotatable bonds
9
Heavy atoms / rings
21 / 1
Activity summary
Ki unknown 400.00000000 nM
3 activity record(s) imported
InChIKey
LEMOCKLYNMZOCJ-UHFFFAOYSA-N
SMILES
CCCCCCCCCC=Cc1c(O)c(O)cc(O)c1O
Aliases
BDBM13158 (preferred) BDBM13158 (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:BDBM13158 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13158 Open - 10.1016/j.bmcl.2006.08.072; 10.1021/jm030420+ PMID: 16962773; 15115387
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCC=Cc1c(O)c(O)cc(O)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000159/BDB000159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000159/BDB000159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000159/BDB000159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000159/BDB000159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000159/BDB000159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13158 IC50 4100 nM Low DOI: 10.1021/jm030420+
PMID: 15115387 		2 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13158 Ki 400 nM Moderate DOI: 10.1016/j.bmcl.2006.08.072
PMID: 16962773 		1