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BDBM50418165

E3L055458
Internal ID: BDB055458
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055458/BDB055458.sdf
Basic Properties
Compound ID
E3L055458
Internal ID
BDB055458
Molecular formula
C23H27N3O3S
Molecular weight
425.554000
Exact mass
425.177313
XLogP
3.8530
TPSA
96.2600
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1259.00000000 nM
1 activity record(s) imported
InChIKey
ZJPQAWUONSYBKW-UHFFFAOYSA-N
SMILES
CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
Aliases
BDBM50418165 (preferred) 5-phenyl-3-[1-(propylsulfonyl)-4-piperidinyl]-1H-indole-7-carboxamide (source_name) BDBM50418165 (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:BDBM50418165 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418165 Open - 10.1016/j.bmcl.2011.02.107 PMID: 21429745
PubChem CID11453049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055458/BDB055458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055458/BDB055458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055458/BDB055458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055458/BDB055458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055458/BDB055458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418165 IC50 1259 nM Low DOI: 10.1016/j.bmcl.2011.02.107
PMID: 21429745 		1