< Back to small molecule database

BDBM50343947

E3L053267
Internal ID: BDB053267
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053267/BDB053267.sdf
Basic Properties
Compound ID
E3L053267
Internal ID
BDB053267
Molecular formula
C19H28N6O
Molecular weight
356.474000
Exact mass
356.232460
XLogP
3.7800
TPSA
109.6500
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
26 / 2
Activity summary
Ki unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
PKQCUGMTXSBKHJ-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(C)c(C#N)c(NCCCCCC(C)(C)O)n2)[nH]n1
Aliases
BDBM50343947 (preferred) 2-(6-hydroxy-6-methylheptylamino)-4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile (source_name) BDBM50343947 (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:BDBM50343947 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50343947 Open - 10.1016/j.bmcl.2010.04.119 PMID: 20573509
PubChem CID54586639 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(NCCCCCC(C)(C)O)n2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053267/BDB053267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053267/BDB053267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053267/BDB053267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053267/BDB053267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053267/BDB053267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50343947 Ki 2.3 nM Very high DOI: 10.1016/j.bmcl.2010.04.119
PMID: 20573509 		1