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BDBM50352209

E3L053636
Internal ID: BDB053636
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053636/BDB053636.sdf
Basic Properties
Compound ID
E3L053636
Internal ID
BDB053636
Molecular formula
C22H30N6O2S
Molecular weight
442.589000
Exact mass
442.215095
XLogP
4.6396
TPSA
93.0100
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
DRDUZQHVFDFHIY-UHFFFAOYSA-N
SMILES
CC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O
Aliases
BDBM50352209 (preferred) N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide (source_name) BDBM50352209 (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:BDBM50352209 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352209 Open - 10.1016/j.bmcl.2011.06.129 PMID: 21798738
PubChem CID56678661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053636/BDB053636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053636/BDB053636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053636/BDB053636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053636/BDB053636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053636/BDB053636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352209 IC50 5 nM Very high DOI: 10.1016/j.bmcl.2011.06.129
PMID: 21798738 		1