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BDBM50293675

E3L051195
Internal ID: BDB051195
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051195/BDB051195.sdf
Basic Properties
Compound ID
E3L051195
Internal ID
BDB051195
Molecular formula
C18H15N5S
Molecular weight
333.420000
Exact mass
333.104816
XLogP
4.5561
TPSA
66.4900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
QITTZHVXBHDUGY-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccccc3)nc3ccccc23)[nH]n1
Aliases
BDBM50293675 (preferred) N-(5-methyl-1H-pyrazol-3-yl)-2-(phenylthio)quinazolin-4-amine (source_name) BDBM50293675 (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:BDBM50293675 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50293675 Open - 10.1016/j.bmcl.2009.04.136 PMID: 19447622
PubChem CID10268530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Sc3ccccc3)nc3ccccc23)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051195/BDB051195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051195/BDB051195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051195/BDB051195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051195/BDB051195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051195/BDB051195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50293675 Ki 20 nM High DOI: 10.1016/j.bmcl.2009.04.136
PMID: 19447622 		1