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BDBM50343939

E3L053259
Internal ID: BDB053259
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053259/BDB053259.sdf
Basic Properties
Compound ID
E3L053259
Internal ID
BDB053259
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 0.59000000 nM
2 activity record(s) imported
InChIKey
XHHRGYCOEVNAKV-ZDUSSCGKSA-N
SMILES
Cc1cc(Nc2cc(C)c(C#N)c(N[C@@H](C)CCCC(C)(C)O)n2)[nH]n1
Aliases
BDBM50343939 (preferred) (S)-2-(6-hydroxy-6-methylheptan-2-ylamino)-4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile (source_name) BDBM50343939 (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:BDBM50343939 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50343939 Open - 10.1016/j.bmcl.2016.11.020; 10.1016/j.bmcl.2010.04.119 PMID: 27884697; 20573509
PubChem CID24783396 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(N[C@@H](C)CCCC(C)(C)O)n2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053259/BDB053259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053259/BDB053259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053259/BDB053259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053259/BDB053259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053259/BDB053259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50343939 Ki <1 nM Very high DOI: 10.1016/j.bmcl.2016.11.020
PMID: 27884697 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50343939 Ki 0.59 nM Very high DOI: 10.1016/j.bmcl.2010.04.119
PMID: 20573509 		1