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BDBM50352211

E3L053638
Internal ID: BDB053638
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053638/BDB053638.sdf
Basic Properties
Compound ID
E3L053638
Internal ID
BDB053638
Molecular formula
C27H39N7O2S
Molecular weight
525.723000
Exact mass
525.288594
XLogP
5.1072
TPSA
96.2500
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
AANVTLVNTUEXNM-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N(CCCN1CCCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Aliases
BDBM50352211 (preferred) N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-piperidin-1-ylpropyl)methanesulfonamide (source_name) BDBM50352211 (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:BDBM50352211 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352211 Open - 10.1016/j.bmcl.2011.06.129 PMID: 21798738
PubChem CID56678662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N(CCCN1CCCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053638/BDB053638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053638/BDB053638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053638/BDB053638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053638/BDB053638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053638/BDB053638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352211 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2011.06.129
PMID: 21798738 		1