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Xl-228

E3L008499
Internal ID: BDB008499
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008499/BDB008499.sdf
Basic Properties
Compound ID
E3L008499
Internal ID
BDB008499
Molecular formula
C22H31N9O
Molecular weight
437.552000
Exact mass
437.265157
XLogP
3.2960
TPSA
111.0300
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3.10000000 nM
1 activity record(s) imported
InChIKey
ALKJNCZNEOTEMP-UHFFFAOYSA-N
SMILES
CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1
Aliases
BDBM209859 (preferred) Xl-228 (source_name) BDBM209859 (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:BDBM209859 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209859 Open - 10.7270/Q2Z89HCM PMID: 35551036
PubChem CID59757974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008499/BDB008499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008499/BDB008499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008499/BDB008499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008499/BDB008499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008499/BDB008499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209859 IC50 3.1 nM Very high DOI: 10.7270/Q2Z89HCM
PMID: 35551036 		1