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BDBM50319627

E3L052542
Internal ID: BDB052542
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052542/BDB052542.sdf
Basic Properties
Compound ID
E3L052542
Internal ID
BDB052542
Molecular formula
C21H24N6OS
Molecular weight
408.531000
Exact mass
408.173230
XLogP
3.6290
TPSA
74.2500
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 8.20000000 nM
1 activity record(s) imported
InChIKey
WMIWANZLOJYLPU-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C)nc4C)n3)cc2)CC1
Aliases
BDBM50319627 (preferred) 1-(4-(4-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone (source_name) BDBM50319627 (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:BDBM50319627 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319627 Open - 10.1021/jm901913s PMID: 20462263
PubChem CID10024433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C)nc4C)n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052542/BDB052542.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052542/BDB052542.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052542/BDB052542.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052542/BDB052542.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052542/BDB052542.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319627 Ki 8.2 nM Very high DOI: 10.1021/jm901913s
PMID: 20462263 		1