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Onvansertib

E3L053255
Internal ID: BDB053255
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053255/BDB053255.sdf
Basic Properties
Compound ID
E3L053255
Internal ID
BDB053255
Molecular formula
C24H27F3N8O3
Molecular weight
532.527000
Exact mass
532.215821
XLogP
1.9239
TPSA
134.6600
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QHLVBNKYJGBCQJ-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1
Aliases
BDBM50343559 (preferred) Onvansertib (source_name) BDBM50343559 (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:BDBM50343559 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50343559 Open - 10.1016/j.bmcl.2011.03.054 PMID: 21470862
PubChem CID49792852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053255/BDB053255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053255/BDB053255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053255/BDB053255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053255/BDB053255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053255/BDB053255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50343559 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.03.054
PMID: 21470862 		1