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BDBM50349013

E3L053514
Internal ID: BDB053514
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053514/BDB053514.sdf
Basic Properties
Compound ID
E3L053514
Internal ID
BDB053514
Molecular formula
C28H29N5O4S
Molecular weight
531.638000
Exact mass
531.194025
XLogP
4.6044
TPSA
116.4200
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1170.00000000 nM
1 activity record(s) imported
InChIKey
FQXJVZZKZWSHEQ-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(OCCN2CCCC2)cc1
Aliases
BDBM50349013 (preferred) N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (source_name) BDBM50349013 (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:BDBM50349013 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349013 Open - 10.1016/j.bmc.2011.06.016 PMID: 21708468
PubChem CID56659824 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(OCCN2CCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053514/BDB053514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053514/BDB053514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053514/BDB053514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053514/BDB053514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053514/BDB053514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349013 IC50 1170 nM Low DOI: 10.1016/j.bmc.2011.06.016
PMID: 21708468 		1