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BDBM50293684

E3L051204
Internal ID: BDB051204
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051204/BDB051204.sdf
Basic Properties
Compound ID
E3L051204
Internal ID
BDB051204
Molecular formula
C19H17N5OS
Molecular weight
363.446000
Exact mass
363.115381
XLogP
4.5647
TPSA
75.7200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
KJVHTJKPBZOBPJ-UHFFFAOYSA-N
SMILES
COc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
Aliases
BDBM50293684 (preferred) 2-(4-methoxyphenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (source_name) BDBM50293684 (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:BDBM50293684 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50293684 Open - 10.1016/j.bmcl.2009.04.136 PMID: 19447622
PubChem CID9925230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051204/BDB051204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051204/BDB051204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051204/BDB051204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051204/BDB051204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051204/BDB051204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50293684 Ki 9 nM Very high DOI: 10.1016/j.bmcl.2009.04.136
PMID: 19447622 		1