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BDBM50418248

E3L055477
Internal ID: BDB055477
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055477/BDB055477.sdf
Basic Properties
Compound ID
E3L055477
Internal ID
BDB055477
Molecular formula
C21H28N8O2
Molecular weight
424.509000
Exact mass
424.233522
XLogP
2.6778
TPSA
148.0700
HBA / HBD
8 / 4
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1259.00000000 nM
1 activity record(s) imported
InChIKey
HVNQYDHDQBJAAH-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
Aliases
BDBM50418248 (preferred) 1,1-Dimethylethyl {1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-3-piperidinyl}carbamate (source_name) BDBM50418248 (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:BDBM50418248 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418248 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID51354328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055477/BDB055477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055477/BDB055477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055477/BDB055477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055477/BDB055477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055477/BDB055477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418248 IC50 1259 nM Low DOI: 10.1021/jm101527u
PMID: 21341675 		1