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Altenusin

E3L002931
Internal ID: BDB002931
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB002931/BDB002931.sdf
Basic Properties
Compound ID
E3L002931
Internal ID
BDB002931
Molecular formula
C15H14O6
Molecular weight
290.271000
Exact mass
290.079038
XLogP
2.4856
TPSA
107.2200
HBA / HBD
5 / 4
Rotatable bonds
3
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 6200.00000000 nM
1 activity record(s) imported
InChIKey
ADPBTBPPIIKLEH-UHFFFAOYSA-N
SMILES
COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1
Aliases
BDBM50576 (preferred) Altenusin (source_name) BDBM50576 (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:BDBM50576 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50576 Open - 10.1021/np070447m PMID: 18494522
PubChem CID6918469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002931/BDB002931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002931/BDB002931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002931/BDB002931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002931/BDB002931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002931/BDB002931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50576 IC50 6200 nM Low DOI: 10.1021/np070447m
PMID: 18494522 		1