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BDBM50324274

E3L052652
Internal ID: BDB052652
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052652/BDB052652.sdf
Basic Properties
Compound ID
E3L052652
Internal ID
BDB052652
Molecular formula
C27H26N4O5S
Molecular weight
518.595000
Exact mass
518.162391
XLogP
3.5058
TPSA
137.2300
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 117.00000000 nM
1 activity record(s) imported
InChIKey
CEUGFEWLHGCQEO-UHFFFAOYSA-N
SMILES
CNC(=O)CCc1c(C=C2C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
Aliases
BDBM50324274 (preferred) BDBM50324274 (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:BDBM50324274 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324274 Open - 10.1021/jm1001869 PMID: 20681538
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CCc1c(C=C2C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052652/BDB052652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052652/BDB052652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052652/BDB052652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052652/BDB052652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052652/BDB052652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324274 IC50 117 nM Moderate DOI: 10.1021/jm1001869
PMID: 20681538 		1