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BDBM50418246

E3L055475
Internal ID: BDB055475
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055475/BDB055475.sdf
Basic Properties
Compound ID
E3L055475
Internal ID
BDB055475
Molecular formula
C24H26N8O
Molecular weight
442.527000
Exact mass
442.222957
XLogP
3.4279
TPSA
138.8400
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
TXXYVBLFLGPQOR-GDBMZVCRSA-N
SMILES
C[C@@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
Aliases
BDBM50418246 (preferred) (3R,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide (source_name) BDBM50418246 (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:BDBM50418246 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418246 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID51357696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055475/BDB055475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055475/BDB055475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055475/BDB055475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055475/BDB055475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055475/BDB055475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418246 IC50 <10000 nM Uncertain DOI: 10.1021/jm101527u
PMID: 21341675 		1