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BDBM50418260

E3L055489
Internal ID: BDB055489
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055489/BDB055489.sdf
Basic Properties
Compound ID
E3L055489
Internal ID
BDB055489
Molecular formula
C13H15N7
Molecular weight
269.312000
Exact mass
269.138893
XLogP
1.6161
TPSA
118.5300
HBA / HBD
6 / 4
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 2512.00000000 nM
1 activity record(s) imported
InChIKey
RIXHCYHQTKRWDU-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
Aliases
BDBM50418260 (preferred) 6-(3-Amino-2h-Indazol-6-Yl)-N~4~-Ethylpyrimidine-2,4-Diamine (source_name) BDBM50418260 (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:BDBM50418260 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418260 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID46214652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055489/BDB055489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055489/BDB055489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055489/BDB055489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055489/BDB055489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055489/BDB055489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418260 IC50 2512 nM Low DOI: 10.1021/jm101527u
PMID: 21341675 		1