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BDBM50319617

E3L052532
Internal ID: BDB052532
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052532/BDB052532.sdf
Basic Properties
Compound ID
E3L052532
Internal ID
BDB052532
Molecular formula
C20H24N6OS
Molecular weight
396.520000
Exact mass
396.173230
XLogP
3.9205
TPSA
75.2000
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
KBXAGBWPAVTLBI-UHFFFAOYSA-N
SMILES
CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
Aliases
BDBM50319617 (preferred) N-Ethyl-4-methyl-5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)thiazol-2-amine (source_name) BDBM50319617 (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:BDBM50319617 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319617 Open - 10.1021/jm901913s PMID: 20462263
PubChem CID10340715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052532/BDB052532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052532/BDB052532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052532/BDB052532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052532/BDB052532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052532/BDB052532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319617 Ki 14 nM High DOI: 10.1021/jm901913s
PMID: 20462263 		1