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BDBM50379492

E3L054464
Internal ID: BDB054464
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054464/BDB054464.sdf
Basic Properties
Compound ID
E3L054464
Internal ID
BDB054464
Molecular formula
C17H19N7O
Molecular weight
337.387000
Exact mass
337.165108
XLogP
1.9783
TPSA
103.6500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
MSGWNYXBVMCUNQ-DDFAGTSDSA-N
SMILES
Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(N)=O
Aliases
BDBM50379492 (preferred) BDBM50379492 (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:BDBM50379492 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379492 Open - 10.1016/j.bmcl.2012.01.019 PMID: 22326168
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054464/BDB054464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054464/BDB054464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054464/BDB054464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054464/BDB054464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054464/BDB054464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50379492 IC50 17 nM High DOI: 10.1016/j.bmcl.2012.01.019
PMID: 22326168 		1