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BDBM50349018

E3L053518
Internal ID: BDB053518
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053518/BDB053518.sdf
Basic Properties
Compound ID
E3L053518
Internal ID
BDB053518
Molecular formula
C25H27N7O3S
Molecular weight
505.604000
Exact mass
505.189609
XLogP
3.6806
TPSA
136.1300
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 540.00000000 nM
1 activity record(s) imported
InChIKey
KFRUZRAQPBNGME-UHFFFAOYSA-N
SMILES
Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCC(O)CC2)n1
Aliases
BDBM50349018 (preferred) N-[3-[3-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (source_name) BDBM50349018 (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:BDBM50349018 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349018 Open - 10.1016/j.bmc.2011.06.016 PMID: 21708468
PubChem CID56663233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCC(O)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053518/BDB053518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053518/BDB053518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053518/BDB053518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053518/BDB053518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053518/BDB053518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349018 IC50 540 nM Moderate DOI: 10.1016/j.bmc.2011.06.016
PMID: 21708468 		1