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BDBM50379505

E3L054477
Internal ID: BDB054477
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054477/BDB054477.sdf
Basic Properties
Compound ID
E3L054477
Internal ID
BDB054477
Molecular formula
C18H21N7O
Molecular weight
351.414000
Exact mass
351.180758
XLogP
2.5125
TPSA
103.6500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
IOUPQNBCPLQNGI-UHFFFAOYSA-N
SMILES
Cn1cc(Nc2ncc3cnn(C4CCC5(CC5)C4)c3n2)cc1C(N)=O
Aliases
BDBM50379505 (preferred) 1-Methyl-4-[(1-spiro[2.4]heptan-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrrole-2-carboxamide (source_name) BDBM50379505 (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:BDBM50379505 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379505 Open - 10.1016/j.bmcl.2012.01.019 PMID: 22326168
PubChem CID70693675 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Nc2ncc3cnn(C4CCC5(CC5)C4)c3n2)cc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054477/BDB054477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054477/BDB054477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054477/BDB054477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054477/BDB054477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054477/BDB054477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50379505 IC50 150 nM Moderate DOI: 10.1016/j.bmcl.2012.01.019
PMID: 22326168 		1