< Back to small molecule database

Aurora inhibitor 1

E3L057016
Internal ID: BDB057016
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057016/BDB057016.sdf
Basic Properties
Compound ID
E3L057016
Internal ID
BDB057016
Molecular formula
C23H25N9S
Molecular weight
459.583000
Exact mass
459.195363
XLogP
4.5004
TPSA
108.7100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 0.01000000 nM
2 activity record(s) imported
InChIKey
QTTGVGLTCILDCA-UHFFFAOYSA-N
SMILES
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
Aliases
BDBM50460772 (preferred) Aurora inhibitor 1 (source_name) BDBM50460772 (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:BDBM50460772 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460772 Open - 10.1016/j.bmcl.2018.02.037 PMID: 29545102
PubChem CID51003133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057016/BDB057016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057016/BDB057016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057016/BDB057016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057016/BDB057016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057016/BDB057016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50460772 IC50 <4 nM Very high DOI: 10.1016/j.bmcl.2018.02.037
PMID: 29545102 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50460772 Kd 0.01 nM Very high DOI: 10.1016/j.bmcl.2018.02.037
PMID: 29545102 		1