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BDBM50324258

E3L052636
Internal ID: BDB052636
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052636/BDB052636.sdf
Basic Properties
Compound ID
E3L052636
Internal ID
BDB052636
Molecular formula
C23H22N2O6S
Molecular weight
454.504000
Exact mass
454.119857
XLogP
3.0033
TPSA
133.4000
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
HBFKOLIOMUUFGA-UHFFFAOYSA-N
SMILES
C=CCS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2
Aliases
BDBM50324258 (preferred) BDBM50324258 (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:BDBM50324258 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324258 Open - 10.1021/jm1001869 PMID: 20681538
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052636/BDB052636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052636/BDB052636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052636/BDB052636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052636/BDB052636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052636/BDB052636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324258 IC50 39 nM High DOI: 10.1021/jm1001869
PMID: 20681538 		1