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BDBM50324273

E3L052651
Internal ID: BDB052651
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052651/BDB052651.sdf
Basic Properties
Compound ID
E3L052651
Internal ID
BDB052651
Molecular formula
C30H30N4O6S
Molecular weight
574.659000
Exact mass
574.188606
XLogP
3.6186
TPSA
137.6700
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 281.00000000 nM
1 activity record(s) imported
InChIKey
HMCLAGIMLMMAEF-UHFFFAOYSA-N
SMILES
O=C1Nc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=Cc1[nH]c2c(c1CCC(=O)N1CCOCC1)C(=O)CCC2
Aliases
BDBM50324273 (preferred) BDBM50324273 (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:BDBM50324273 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324273 Open - 10.1021/jm1001869 PMID: 20681538
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=Cc1[nH]c2c(c1CCC(=O)N1CCOCC1)C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052651/BDB052651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052651/BDB052651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052651/BDB052651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052651/BDB052651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052651/BDB052651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324273 IC50 281 nM Moderate DOI: 10.1021/jm1001869
PMID: 20681538 		1