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BDBM50315888

E3L052285
Internal ID: BDB052285
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052285/BDB052285.sdf
Basic Properties
Compound ID
E3L052285
Internal ID
BDB052285
Molecular formula
C33H29N7O2S
Molecular weight
587.709000
Exact mass
587.210344
XLogP
6.2812
TPSA
96.6800
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
XKZQZMSAWVDRSP-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
Aliases
BDBM50315888 (preferred) N-(3-(5-(2-(3-morpholinophenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2-phenylacetamide (source_name) BDBM50315888 (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:BDBM50315888 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315888 Open - 10.1016/j.bmcl.2010.03.015 PMID: 20346655
PubChem CID46886323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052285/BDB052285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052285/BDB052285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052285/BDB052285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052285/BDB052285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052285/BDB052285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315888 IC50 65 nM High DOI: 10.1016/j.bmcl.2010.03.015
PMID: 20346655 		1