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Embelin

E3L045447
Internal ID: BDB045447
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB045447/BDB045447.sdf
Basic Properties
Compound ID
E3L045447
Internal ID
BDB045447
Molecular formula
C17H26O4
Molecular weight
294.391000
Exact mass
294.183109
XLogP
4.3131
TPSA
74.6000
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
21 / 1
Activity summary
IC50 unknown 4100.00000000 nM
2 activity record(s) imported
InChIKey
IRSFLDGTOHBADP-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
Aliases
BDBM50078850 (preferred) Embelin (source_name) BDBM50078850 (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:BDBM50078850 medium
; target=E3 ubiquitin-protein ligase XIAP
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50078850 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50078850 Open - 10.1021/acs.jmedchem.6b01593; 10.1021/acs.jmedchem.5b01502 PMID: 28406627; 26701186
PubChem CID3218 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045447/BDB045447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045447/BDB045447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045447/BDB045447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045447/BDB045447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045447/BDB045447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50078850 IC50 4100 nM Low DOI: 10.1021/acs.jmedchem.6b01593
PMID: 28406627 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50078850 IC50 7200 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1