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BDBM50096123

E3L045642
Internal ID: BDB045642
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045642/BDB045642.sdf
Basic Properties
Compound ID
E3L045642
Internal ID
BDB045642
Molecular formula
C24H27N9O2S
Molecular weight
505.608000
Exact mass
505.200842
XLogP
4.3443
TPSA
124.3400
HBA / HBD
10 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
GKJQWSMDZOJDIN-UHFFFAOYSA-N
SMILES
Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)s2)cc(N2CCN(C)CC2)n1
Aliases
BDBM50096123 (preferred) 1-[4-[2-[[2-Methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (source_name) BDBM50096123 (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:BDBM50096123 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096123 Open - 10.1016/j.ejmech.2015.05.008 PMID: 26081023
PubChem CID88876318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)s2)cc(N2CCN(C)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045642/BDB045642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045642/BDB045642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045642/BDB045642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045642/BDB045642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045642/BDB045642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096123 IC50 56 nM High DOI: 10.1016/j.ejmech.2015.05.008
PMID: 26081023 		1