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BDBM50292252

E3L051181
Internal ID: BDB051181
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051181/BDB051181.sdf
Basic Properties
Compound ID
E3L051181
Internal ID
BDB051181
Molecular formula
C22H30N8O3
Molecular weight
454.535000
Exact mass
454.244087
XLogP
2.7729
TPSA
112.6900
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
AMWMGVKJAYQHID-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c(OC)c1OC
Aliases
BDBM50292252 (preferred) 6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(2,3,4-trimethoxyphenyl)pyrimidine-2,4-diamine (source_name) BDBM50292252 (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:BDBM50292252 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50292252 Open - 10.1016/j.ejmech.2017.12.082 PMID: 29358147
PubChem CID145958079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051181/BDB051181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051181/BDB051181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051181/BDB051181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051181/BDB051181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051181/BDB051181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50292252 IC50 94 nM High DOI: 10.1016/j.ejmech.2017.12.082
PMID: 29358147 		1