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BDBM50352214

E3L053641
Internal ID: BDB053641
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053641/BDB053641.sdf
Basic Properties
Compound ID
E3L053641
Internal ID
BDB053641
Molecular formula
C24H28N8O2S
Molecular weight
492.609000
Exact mass
492.205593
XLogP
4.2214
TPSA
118.7900
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 95.00000000 nM
1 activity record(s) imported
InChIKey
SLTWTVOINKYHIE-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Aliases
BDBM50352214 (preferred) N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide (source_name) BDBM50352214 (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:BDBM50352214 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352214 Open - 10.1016/j.bmcl.2011.06.129 PMID: 21798738
PubChem CID56681977 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053641/BDB053641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053641/BDB053641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053641/BDB053641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053641/BDB053641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053641/BDB053641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352214 IC50 95 nM High DOI: 10.1016/j.bmcl.2011.06.129
PMID: 21798738 		1