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BDBM50324276

E3L052654
Internal ID: BDB052654
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052654/BDB052654.sdf
Basic Properties
Compound ID
E3L052654
Internal ID
BDB052654
Molecular formula
C30H32N4O4S
Molecular weight
544.677000
Exact mass
544.214427
XLogP
4.8556
TPSA
111.3700
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 2170.00000000 nM
1 activity record(s) imported
InChIKey
GFDMYTNCMHUIAT-UHFFFAOYSA-N
SMILES
O=C1Nc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=Cc1[nH]c2c(c1CCCN1CCCC1)C(=O)CCC2
Aliases
BDBM50324276 (preferred) BDBM50324276 (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:BDBM50324276 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324276 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(c1CCCN1CCCC1)C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052654/BDB052654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052654/BDB052654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052654/BDB052654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052654/BDB052654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052654/BDB052654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324276 IC50 2170 nM Low DOI: 10.1021/jm1001869
PMID: 20681538 		1