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BDBM50292255

E3L051184
Internal ID: BDB051184
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051184/BDB051184.sdf
Basic Properties
Compound ID
E3L051184
Internal ID
BDB051184
Molecular formula
C20H24N8O2
Molecular weight
408.466000
Exact mass
408.202222
XLogP
2.4758
TPSA
103.4600
HBA / HBD
9 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
VTTYFSMWRGIKFX-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc4c(c3)OCO4)n2)n[nH]1
Aliases
BDBM50292255 (preferred) 2-N-(1,3-benzodioxol-5-yl)-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (source_name) BDBM50292255 (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:BDBM50292255 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50292255 Open - 10.1016/j.ejmech.2017.12.082 PMID: 29358147
PubChem CID72194532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc4c(c3)OCO4)n2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051184/BDB051184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051184/BDB051184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051184/BDB051184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051184/BDB051184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051184/BDB051184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50292255 IC50 20 nM High DOI: 10.1016/j.ejmech.2017.12.082
PMID: 29358147 		1