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BDBM50610452

E3L063066
Internal ID: BDB063066
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB063066/BDB063066.sdf
Basic Properties
Compound ID
E3L063066
Internal ID
BDB063066
Molecular formula
C25H27N3O6S2
Molecular weight
529.640000
Exact mass
529.134128
XLogP
5.7107
TPSA
126.6900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
KGKAJXOAEOIUMG-JCMHNJIXSA-N
SMILES
Cc1cc(S(=O)(=O)Nc2ccc(/C=C3\SC(=O)N(CC4(C)CCCCC4)C3=O)cc2)ccc1[N+](=O)[O-]
Aliases
BDBM50610452 (preferred) 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide (source_name) BDBM50610452 (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:BDBM50610452 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610452 Open - 10.7270/Q27H1PTC PMID: 31931340
PubChem CID58223602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(S(=O)(=O)Nc2ccc(/C=C3\SC(=O)N(CC4(C)CCCCC4)C3=O)cc2)ccc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063066/BDB063066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063066/BDB063066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063066/BDB063066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063066/BDB063066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063066/BDB063066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50610452 IC50 35 nM High DOI: 10.7270/Q27H1PTC
PMID: 31931340 		1