< Back to small molecule database

At-9283

E3L000922
Internal ID: BDB000922
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000922/BDB000922.sdf
Basic Properties
Compound ID
E3L000922
Internal ID
BDB000922
Molecular formula
C19H23N7O2
Molecular weight
381.440000
Exact mass
381.191323
XLogP
2.0691
TPSA
110.9600
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
LOLPPWBBNUVNQZ-UHFFFAOYSA-N
SMILES
O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
Aliases
BDBM27087 (preferred) At-9283 (source_name) BDBM27087 (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:BDBM27087 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27087 Open - 10.1021/jm8012129; 10.1016/j.bmcl.2013.04.039 PMID: 19320489; 23664099
PubChem CID135398495 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000922/BDB000922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000922/BDB000922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000922/BDB000922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000922/BDB000922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000922/BDB000922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM27087 IC50 3.3 nM Very high DOI: 10.1016/j.bmcl.2013.04.039
PMID: 23664099 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM27087 IC50 3 nM Very high DOI: 10.1021/jm8012129
PMID: 19320489 		1