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BDBM50349009

E3L053510
Internal ID: BDB053510
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053510/BDB053510.sdf
Basic Properties
Compound ID
E3L053510
Internal ID
BDB053510
Molecular formula
C24H30N6O3S
Molecular weight
482.610000
Exact mass
482.210010
XLogP
3.2309
TPSA
110.4300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
MJESZWYCAZTPRJ-UHFFFAOYSA-N
SMILES
CC(C)S(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
Aliases
BDBM50349009 (preferred) 4-(4-methylpiperazin-1-yl)-N-[5-[3-(propan-2-ylsulfonylamino)phenyl]-1H-pyrazol-3-yl]benzamide (source_name) BDBM50349009 (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:BDBM50349009 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349009 Open - 10.1016/j.bmc.2011.06.016 PMID: 21708468
PubChem CID56659823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053510/BDB053510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053510/BDB053510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053510/BDB053510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053510/BDB053510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053510/BDB053510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349009 IC50 >1000 nM Moderate DOI: 10.1016/j.bmc.2011.06.016
PMID: 21708468 		1