< Back to small molecule database

BDBM50352201

E3L053628
Internal ID: BDB053628
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053628/BDB053628.sdf
Basic Properties
Compound ID
E3L053628
Internal ID
BDB053628
Molecular formula
C24H34N8O3S
Molecular weight
514.656000
Exact mass
514.247458
XLogP
2.9584
TPSA
118.3700
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
LDNQAJNFIYSIHK-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Aliases
BDBM50352201 (preferred) N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide (source_name) BDBM50352201 (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:BDBM50352201 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352201 Open - 10.1016/j.bmcl.2011.06.129 PMID: 21798738
PubChem CID56661576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053628/BDB053628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053628/BDB053628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053628/BDB053628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053628/BDB053628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053628/BDB053628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352201 IC50 150 nM Moderate DOI: 10.1016/j.bmcl.2011.06.129
PMID: 21798738 		1