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BDBM47420

E3L002897
Internal ID: BDB002897
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002897/BDB002897.sdf
Basic Properties
Compound ID
E3L002897
Internal ID
BDB002897
Molecular formula
C14H14O8
Molecular weight
310.258000
Exact mass
310.068867
XLogP
2.1632
TPSA
97.3600
HBA / HBD
8 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 1
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QEWUDAKCWIEESB-FNORWQNLSA-N
SMILES
COC(=O)/C=C/c1ccc(OC(=O)OC)c(OC(=O)OC)c1
Aliases
BDBM47420 (preferred) methyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate (source_name) BDBM47420 (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:BDBM47420 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47420 Open - 10.7270/Q2HD7T4S
PubChem CID915140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)/C=C/c1ccc(OC(=O)OC)c(OC(=O)OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002897/BDB002897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002897/BDB002897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002897/BDB002897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002897/BDB002897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002897/BDB002897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM47420 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1