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BDBM50418230

E3L055459
Internal ID: BDB055459
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055459/BDB055459.sdf
Basic Properties
Compound ID
E3L055459
Internal ID
BDB055459
Molecular formula
C22H28N8O
Molecular weight
420.521000
Exact mass
420.238608
XLogP
2.4595
TPSA
138.8400
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
JBDVDZJOAKYYCL-AWEZNQCLSA-N
SMILES
Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCC3)C2)n1
Aliases
BDBM50418230 (preferred) (3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-cyclopentylpiperidine-3-carboxamide (source_name) BDBM50418230 (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:BDBM50418230 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418230 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID51357419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCC3)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055459/BDB055459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055459/BDB055459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055459/BDB055459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055459/BDB055459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055459/BDB055459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418230 IC50 <10000 nM Uncertain DOI: 10.1021/jm101527u
PMID: 21341675 		1