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BDBM50418258

E3L055487
Internal ID: BDB055487
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055487/BDB055487.sdf
Basic Properties
Compound ID
E3L055487
Internal ID
BDB055487
Molecular formula
C22H30N8O2
Molecular weight
438.536000
Exact mass
438.249172
XLogP
3.0663
TPSA
148.0700
HBA / HBD
8 / 4
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1995.00000000 nM
1 activity record(s) imported
InChIKey
GAMJJHMLLXIWRZ-OCCSQVGLSA-N
SMILES
C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
Aliases
BDBM50418258 (preferred) tert-butyl N-[(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate (source_name) BDBM50418258 (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:BDBM50418258 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418258 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID51354329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055487/BDB055487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055487/BDB055487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055487/BDB055487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055487/BDB055487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055487/BDB055487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418258 IC50 1995 nM Low DOI: 10.1021/jm101527u
PMID: 21341675 		1