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BDBM50343938

E3L053258
Internal ID: BDB053258
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053258/BDB053258.sdf
Basic Properties
Compound ID
E3L053258
Internal ID
BDB053258
Molecular formula
C19H28N6O
Molecular weight
356.474000
Exact mass
356.232460
XLogP
3.7784
TPSA
109.6500
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
Ki unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
XHHRGYCOEVNAKV-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(C)c(C#N)c(NC(C)CCCC(C)(C)O)n2)[nH]n1
Aliases
BDBM50343938 (preferred) rac-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile hydrochloride (source_name) BDBM50343938 (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:BDBM50343938 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50343938 Open - 10.1016/j.bmcl.2010.04.119 PMID: 20573509
PubChem CID46911726 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(C)c(C#N)c(NC(C)CCCC(C)(C)O)n2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053258/BDB053258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053258/BDB053258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053258/BDB053258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053258/BDB053258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053258/BDB053258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50343938 Ki 1.2 nM Very high DOI: 10.1016/j.bmcl.2010.04.119
PMID: 20573509 		1