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BDBM50418251

E3L055480
Internal ID: BDB055480
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055480/BDB055480.sdf
Basic Properties
Compound ID
E3L055480
Internal ID
BDB055480
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 794.00000000 nM
2 activity record(s) imported
InChIKey
GAMJJHMLLXIWRZ-GXTWGEPZSA-N
SMILES
C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
Aliases
BDBM50418251 (preferred) Tert-Butyl {(3r,6s)-1-[2-Amino-6-(3-Amino-2h-Indazol-6-Yl)pyrimidin-4-Yl]-6-Methylpiperidin-3-Yl}carbamate (source_name) BDBM50418251 (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:BDBM50418251 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418251 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID50909916 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)[nH]nc3c2)nc(N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055480/BDB055480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055480/BDB055480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055480/BDB055480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055480/BDB055480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055480/BDB055480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418251 IC50 794 nM Moderate DOI: 10.1021/jm101527u
PMID: 21341675 		2 source records