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BDBM50418239

E3L055468
Internal ID: BDB055468
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055468/BDB055468.sdf
Basic Properties
Compound ID
E3L055468
Internal ID
BDB055468
Molecular formula
C17H21N7O
Molecular weight
339.403000
Exact mass
339.180758
XLogP
1.7995
TPSA
118.9700
HBA / HBD
7 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 5012.00000000 nM
1 activity record(s) imported
InChIKey
NOAWVMJDSNKUAH-LLVKDONJSA-N
SMILES
CC[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
Aliases
BDBM50418239 (preferred) 6-{2-Amino-6-[(3r)-3-ethyl-4-morpholinyl]-4-pyrimidinyl}-1h-indazol-3-amine (source_name) BDBM50418239 (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:BDBM50418239 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418239 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID46215992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055468/BDB055468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055468/BDB055468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055468/BDB055468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055468/BDB055468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055468/BDB055468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418239 IC50 5012 nM Low DOI: 10.1021/jm101527u
PMID: 21341675 		1