< Back to small molecule database

BDBM50349016

E3L053516
Internal ID: BDB053516
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053516/BDB053516.sdf
Basic Properties
Compound ID
E3L053516
Internal ID
BDB053516
Molecular formula
C26H30N8O2S
Molecular weight
518.647000
Exact mass
518.221243
XLogP
3.7797
TPSA
119.1400
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
ZEFQETLZQIQBNG-UHFFFAOYSA-N
SMILES
Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(Nc4cc(N5CCN(C)CC5)nc(C)n4)[nH]n3)c2)c1
Aliases
BDBM50349016 (preferred) 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (source_name) BDBM50349016 (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:BDBM50349016 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349016 Open - 10.1016/j.bmc.2011.06.016 PMID: 21708468
PubChem CID56676977 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(Nc4cc(N5CCN(C)CC5)nc(C)n4)[nH]n3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053516/BDB053516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053516/BDB053516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053516/BDB053516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053516/BDB053516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053516/BDB053516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349016 IC50 >1000000 nM Low DOI: 10.1016/j.bmc.2011.06.016
PMID: 21708468 		1