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BDBM50324278

E3L052656
Internal ID: BDB052656
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052656/BDB052656.sdf
Basic Properties
Compound ID
E3L052656
Internal ID
BDB052656
Molecular formula
C30H34N4O4S
Molecular weight
546.693000
Exact mass
546.230077
XLogP
5.1016
TPSA
111.3700
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 2450.00000000 nM
1 activity record(s) imported
InChIKey
BZDPNSHFCIPOPU-UHFFFAOYSA-N
SMILES
CCN(CC)CCCc1c(C=C2C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
Aliases
BDBM50324278 (preferred) BDBM50324278 (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:BDBM50324278 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324278 Open - 10.1021/jm1001869 PMID: 20681538
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCCc1c(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/BDB052656/BDB052656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052656/BDB052656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052656/BDB052656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052656/BDB052656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052656/BDB052656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324278 IC50 2450 nM Low DOI: 10.1021/jm1001869
PMID: 20681538 		1