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BDBM50333658

E3L052931
Internal ID: BDB052931
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052931/BDB052931.sdf
Basic Properties
Compound ID
E3L052931
Internal ID
BDB052931
Molecular formula
C29H23N7O
Molecular weight
485.551000
Exact mass
485.196408
XLogP
6.5084
TPSA
114.6300
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
IARKBTSLUXXRLP-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nnc(Nc3ccc(Oc4ncccc4-c4cn[nH]c4N)cc3)c3ccccc23)cc1
Aliases
BDBM50333658 (preferred) N-(4-(3-(3-amino-1H-pyrazol-4-yl)pyridin-2-yloxy)phenyl)-4-p-tolylphthalazin-1-amine (source_name) BDBM50333658 (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:BDBM50333658 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333658 Open - 10.1016/j.bmc.2010.11.064 PMID: 21194953
PubChem CID24855973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nnc(Nc3ccc(Oc4ncccc4-c4cn[nH]c4N)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052931/BDB052931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052931/BDB052931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052931/BDB052931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052931/BDB052931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052931/BDB052931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50333658 IC50 60 nM High DOI: 10.1016/j.bmc.2010.11.064
PMID: 21194953 		1