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BDBM50324279

E3L052657
Internal ID: BDB052657
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052657/BDB052657.sdf
Basic Properties
Compound ID
E3L052657
Internal ID
BDB052657
Molecular formula
C30H32N4O4S
Molecular weight
544.677000
Exact mass
544.214427
XLogP
4.2720
TPSA
102.5800
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 2270.00000000 nM
1 activity record(s) imported
InChIKey
WHFRCTYFOGGZAU-UHFFFAOYSA-N
SMILES
CN(C)CCCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1C(=O)CCC2
Aliases
BDBM50324279 (preferred) BDBM50324279 (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:BDBM50324279 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324279 Open - 10.1021/jm1001869 PMID: 20681538
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052657/BDB052657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052657/BDB052657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052657/BDB052657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052657/BDB052657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052657/BDB052657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324279 IC50 2270 nM Low DOI: 10.1021/jm1001869
PMID: 20681538 		1