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BDBM50319615

E3L052530
Internal ID: BDB052530
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052530/BDB052530.sdf
Basic Properties
Compound ID
E3L052530
Internal ID
BDB052530
Molecular formula
C21H25N7OS
Molecular weight
423.546000
Exact mass
423.184129
XLogP
3.3623
TPSA
86.2800
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
QLNAEPZXTGNWCX-UHFFFAOYSA-N
SMILES
CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
Aliases
BDBM50319615 (preferred) 1-(4-(4-(4-(4-Methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone (source_name) BDBM50319615 (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:BDBM50319615 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319615 Open - 10.1021/jm901913s PMID: 20462263
PubChem CID10320107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052530/BDB052530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052530/BDB052530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052530/BDB052530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052530/BDB052530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052530/BDB052530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319615 Ki 12 nM High DOI: 10.1021/jm901913s
PMID: 20462263 		1