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BDBM50352205

E3L053632
Internal ID: BDB053632
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053632/BDB053632.sdf
Basic Properties
Compound ID
E3L053632
Internal ID
BDB053632
Molecular formula
C18H23N7O2S
Molecular weight
401.496000
Exact mass
401.163394
XLogP
3.2317
TPSA
114.6900
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
PARUULGUCQEWNM-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Aliases
BDBM50352205 (preferred) N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide (source_name) BDBM50352205 (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:BDBM50352205 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352205 Open - 10.1016/j.bmcl.2011.06.129 PMID: 21798738
PubChem CID53308640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053632/BDB053632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053632/BDB053632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053632/BDB053632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053632/BDB053632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053632/BDB053632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352205 IC50 17 nM High DOI: 10.1016/j.bmcl.2011.06.129
PMID: 21798738 		1