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Allitinib

E3L065428
Internal ID: BDB065428
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065428/BDB065428.sdf
Basic Properties
Compound ID
E3L065428
Internal ID
BDB065428
Molecular formula
C24H18ClFN4O2
Molecular weight
448.885000
Exact mass
448.110232
XLogP
5.8694
TPSA
76.1400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
MVZGYPSXNDCANY-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Aliases
BDBM50652893 (preferred) Allitinib (source_name) BDBM50652893 (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:BDBM50652893 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652893 Open - 10.7270/Q2377FG8 PMID: 21789172
PubChem CID24739943 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065428/BDB065428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065428/BDB065428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065428/BDB065428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065428/BDB065428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065428/BDB065428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50652893 IC50 >10000 nM Low DOI: 10.7270/Q2377FG8
PMID: 21789172 		1