< Back to small molecule database

BDBM50418250

E3L055479
Internal ID: BDB055479
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055479/BDB055479.sdf
Basic Properties
Compound ID
E3L055479
Internal ID
BDB055479
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 1585.00000000 nM
1 activity record(s) imported
InChIKey
HVNQYDHDQBJAAH-CYBMUJFWSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
Aliases
BDBM50418250 (preferred) 1,1-Dimethylethyl {(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-3-piperidinyl}carbamate (source_name) BDBM50418250 (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:BDBM50418250 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418250 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID51354331 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H]1CCCN(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/BDB055479/BDB055479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055479/BDB055479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055479/BDB055479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055479/BDB055479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055479/BDB055479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418250 IC50 1585 nM Low DOI: 10.1021/jm101527u
PMID: 21341675 		1