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BDBM50293699

E3L051219
Internal ID: BDB051219
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051219/BDB051219.sdf
Basic Properties
Compound ID
E3L051219
Internal ID
BDB051219
Molecular formula
C23H22N6OS
Molecular weight
430.537000
Exact mass
430.157580
XLogP
5.4184
TPSA
95.5900
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
FNBGPMNXEGPANM-UHFFFAOYSA-N
SMILES
CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(-c3ccccc3)n2)cc1
Aliases
BDBM50293699 (preferred) N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-phenylpyrimidin-2-ylthio)phenyl)propionamide (source_name) BDBM50293699 (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:BDBM50293699 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50293699 Open - 10.1016/j.bmcl.2009.04.136 PMID: 19447622
PubChem CID10113529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(-c3ccccc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051219/BDB051219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051219/BDB051219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051219/BDB051219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051219/BDB051219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051219/BDB051219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50293699 Ki <1 nM Very high DOI: 10.1016/j.bmcl.2009.04.136
PMID: 19447622 		1