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Aurora Kinase Inhibitor II

E3L000127
Internal ID: BDB000127
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000127/BDB000127.sdf
Basic Properties
Compound ID
E3L000127
Internal ID
BDB000127
Molecular formula
C23H20N4O3
Molecular weight
400.438000
Exact mass
400.153540
XLogP
4.6429
TPSA
85.3700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 310.00000000 nM
3 activity record(s) imported
InChIKey
IMYVCWQAHSYYOO-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2cc1OC
Aliases
BDBM12403 (preferred) Aurora Kinase Inhibitor II (source_name) BDBM12403 (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:BDBM12403 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12403 Open - 10.1016/j.bmcl.2005.11.053; 10.1021/jm060522a; 10.1073/pnas.0708800104 PMID: 16337122; 16884290; 18077363
PubChem CID6610278 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000127/BDB000127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000127/BDB000127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000127/BDB000127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000127/BDB000127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000127/BDB000127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12403 IC50 393 nM Moderate DOI: 10.1016/j.bmcl.2005.11.053
PMID: 16337122 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12403 IC50 393 nM Moderate DOI: 10.1021/jm060522a
PMID: 16884290 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12403 IC50 310 nM Moderate DOI: 10.1073/pnas.0708800104
PMID: 18077363 		1