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BDBM50418241

E3L055470
Internal ID: BDB055470
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055470/BDB055470.sdf
Basic Properties
Compound ID
E3L055470
Internal ID
BDB055470
Molecular formula
C22H22N8O2
Molecular weight
430.472000
Exact mass
430.186572
XLogP
2.0282
TPSA
148.0700
HBA / HBD
8 / 4
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1259.00000000 nM
1 activity record(s) imported
InChIKey
NCSQDKMOKNQGSG-SFHVURJKSA-N
SMILES
Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCO[C@H](C(=O)Nc3ccccc3)C2)n1
Aliases
BDBM50418241 (preferred) (2s)-4-[2-Amino-6-(3-Amino-2h-Indazol-6-Yl)pyrimidin-4-Yl]-N-Phenylmorpholine-2-Carboxamide (source_name) BDBM50418241 (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:BDBM50418241 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418241 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID50909914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCO[C@H](C(=O)Nc3ccccc3)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055470/BDB055470.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055470/BDB055470.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055470/BDB055470.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055470/BDB055470.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055470/BDB055470.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418241 IC50 1259 nM Low DOI: 10.1021/jm101527u
PMID: 21341675 		1