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BDBM50352202

E3L053629
Internal ID: BDB053629
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053629/BDB053629.sdf
Basic Properties
Compound ID
E3L053629
Internal ID
BDB053629
Molecular formula
C20H28N8O2S
Molecular weight
444.565000
Exact mass
444.205593
XLogP
2.5849
TPSA
131.9200
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
SZKRTTIHILIRKD-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Aliases
BDBM50352202 (preferred) N-(2-Aminoethyl)-N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide (source_name) BDBM50352202 (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:BDBM50352202 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352202 Open - 10.1016/j.bmcl.2011.06.129 PMID: 21798738
PubChem CID53308639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053629/BDB053629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053629/BDB053629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053629/BDB053629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053629/BDB053629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053629/BDB053629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352202 IC50 180 nM Moderate DOI: 10.1016/j.bmcl.2011.06.129
PMID: 21798738 		1