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Aki-001

E3L000748
Internal ID: BDB000748
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000748/BDB000748.sdf
Basic Properties
Compound ID
E3L000748
Internal ID
BDB000748
Molecular formula
C21H24N4O
Molecular weight
348.450000
Exact mass
348.195011
XLogP
3.9992
TPSA
64.7800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
AOMMPEGZDRAGRC-UHFFFAOYSA-N
SMILES
CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C
Aliases
BDBM24721 (preferred) Aki-001 (source_name) BDBM24721 (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:BDBM24721 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24721 Open - 10.1021/jm800052b PMID: 18630890
PubChem CID135564980 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c-4n[nH]c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000748/BDB000748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000748/BDB000748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000748/BDB000748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000748/BDB000748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000748/BDB000748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24721 IC50 4 nM Very high DOI: 10.1021/jm800052b
PMID: 18630890 		1