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Ilorasertib

E3L054546
Internal ID: BDB054546
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054546/BDB054546.sdf
Basic Properties
Compound ID
E3L054546
Internal ID
BDB054546
Molecular formula
C25H21FN6O2S
Molecular weight
488.548000
Exact mass
488.143073
XLogP
5.1844
TPSA
118.0900
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 12.00000000 nM
4 activity record(s) imported
InChIKey
WPHKIQPVPYJNAX-UHFFFAOYSA-N
SMILES
Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Aliases
BDBM50381716 (preferred) Ilorasertib (source_name) BDBM50381716 (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:BDBM50381716 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50381716 Open - 10.7270/Q21Z4327; 10.1016/j.bmcl.2012.03.035; 10.1016/j.bmcl.2020.127556 PMID: 22465635; 32941989
PubChem CID46207586 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054546/BDB054546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054546/BDB054546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054546/BDB054546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054546/BDB054546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054546/BDB054546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50381716 IC50 120 nM Moderate DOI: 10.1016/j.bmcl.2020.127556
PMID: 32941989 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50381716 IC50 12 nM High DOI: 10.1016/j.bmcl.2012.03.035
PMID: 22465635 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50381716 IC50 4743 nM Low DOI: 10.7270/Q21Z4327 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50381716 IC50 675 nM Moderate DOI: 10.7270/Q21Z4327 1