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Aurora/LIM kinase-IN-1

E3L062354
Internal ID: BDB062354
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB062354/BDB062354.sdf
Basic Properties
Compound ID
E3L062354
Internal ID
BDB062354
Molecular formula
C16H20N6O
Molecular weight
312.377000
Exact mass
312.169859
XLogP
2.8934
TPSA
77.6300
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 72.00000000 nM
1 activity record(s) imported
InChIKey
WANOQCJEBRGYPS-UHFFFAOYSA-N
SMILES
CC(C)n1cc(Nc2ncc3ccc(=O)n(C(C)C)c3n2)cn1
Aliases
BDBM50599845 (preferred) Aurora/LIM kinase-IN-1 (source_name) BDBM50599845 (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:BDBM50599845 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50599845 Open - 10.7270/Q2JH3R74 PMID: 35151865
PubChem CID163196400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(Nc2ncc3ccc(=O)n(C(C)C)c3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062354/BDB062354.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062354/BDB062354.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062354/BDB062354.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062354/BDB062354.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062354/BDB062354.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50599845 IC50 72 nM High DOI: 10.7270/Q2JH3R74
PMID: 35151865 		1