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BDBM50319616

E3L052531
Internal ID: BDB052531
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052531/BDB052531.sdf
Basic Properties
Compound ID
E3L052531
Internal ID
BDB052531
Molecular formula
C20H23N7OS
Molecular weight
409.519000
Exact mass
409.168479
XLogP
2.9028
TPSA
100.2700
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 7.60000000 nM
1 activity record(s) imported
InChIKey
ZBYYPNTVDDUJTC-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1
Aliases
BDBM50319616 (preferred) 1-(4-(4-(4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone (source_name) BDBM50319616 (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:BDBM50319616 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319616 Open - 10.1021/jm901913s PMID: 20462263
PubChem CID46830768 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052531/BDB052531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052531/BDB052531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052531/BDB052531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052531/BDB052531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052531/BDB052531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319616 Ki 7.6 nM Very high DOI: 10.1021/jm901913s
PMID: 20462263 		1