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BDBM50349017

E3L053517
Internal ID: BDB053517
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053517/BDB053517.sdf
Basic Properties
Compound ID
E3L053517
Internal ID
BDB053517
Molecular formula
C23H32N8O2S
Molecular weight
484.630000
Exact mass
484.236893
XLogP
3.2123
TPSA
119.1400
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
WBYNEGUTLZQEPR-UHFFFAOYSA-N
SMILES
CCCCS(=O)(=O)Nc1cccc(-c2cc(Nc3cc(N4CCN(C)CC4)nc(C)n3)[nH]n2)c1
Aliases
BDBM50349017 (preferred) N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide (source_name) BDBM50349017 (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:BDBM50349017 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349017 Open - 10.1016/j.bmc.2011.06.016 PMID: 21708468
PubChem CID56659825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCS(=O)(=O)Nc1cccc(-c2cc(Nc3cc(N4CCN(C)CC4)nc(C)n3)[nH]n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053517/BDB053517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053517/BDB053517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053517/BDB053517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053517/BDB053517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053517/BDB053517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349017 IC50 >1000000 nM Low DOI: 10.1016/j.bmc.2011.06.016
PMID: 21708468 		1