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BDBM50349007

E3L053508
Internal ID: BDB053508
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053508/BDB053508.sdf
Basic Properties
Compound ID
E3L053508
Internal ID
BDB053508
Molecular formula
C23H28N6O3S
Molecular weight
468.583000
Exact mass
468.194360
XLogP
2.8424
TPSA
110.4300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
SZOHDKHNBGVOTF-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
Aliases
BDBM50349007 (preferred) N-[5-[3-(ethylsulfonylamino)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (source_name) BDBM50349007 (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:BDBM50349007 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349007 Open - 10.1016/j.bmc.2011.06.016 PMID: 21708468
PubChem CID56680304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=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/BDB053508/BDB053508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053508/BDB053508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053508/BDB053508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053508/BDB053508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053508/BDB053508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349007 IC50 >1000 nM Moderate DOI: 10.1016/j.bmc.2011.06.016
PMID: 21708468 		1