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Alternariol monomethyl ether

E3L050720
Internal ID: BDB050720
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050720/BDB050720.sdf
Basic Properties
Compound ID
E3L050720
Internal ID
BDB050720
Molecular formula
C15H12O5
Molecular weight
272.256000
Exact mass
272.068473
XLogP
2.6744
TPSA
79.9000
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 18300.00000000 nM
1 activity record(s) imported
InChIKey
LCSDQFNUYFTXMT-UHFFFAOYSA-N
SMILES
COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1
Aliases
BDBM50276157 (preferred) Alternariol monomethyl ether (source_name) BDBM50276157 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50276157 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50276157 Open - 10.1021/np070447m PMID: 18494522
PubChem CID5360741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050720/BDB050720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050720/BDB050720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050720/BDB050720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050720/BDB050720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050720/BDB050720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50276157 IC50 18300 nM Low DOI: 10.1021/np070447m
PMID: 18494522 		1