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BDBM50319626

E3L052541
Internal ID: BDB052541
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052541/BDB052541.sdf
Basic Properties
Compound ID
E3L052541
Internal ID
BDB052541
Molecular formula
C20H24N6O2S2
Molecular weight
444.586000
Exact mass
444.140216
XLogP
3.0421
TPSA
91.3200
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 9.20000000 nM
1 activity record(s) imported
InChIKey
ZINARMLOUXQARO-UHFFFAOYSA-N
SMILES
Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)s1
Aliases
BDBM50319626 (preferred) 4-(2,4-Dimethylthiazol-5-yl)-N-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)pyrimidin-2-amine (source_name) BDBM50319626 (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:BDBM50319626 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319626 Open - 10.1021/jm901913s PMID: 20462263
PubChem CID11744184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052541/BDB052541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052541/BDB052541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052541/BDB052541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052541/BDB052541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052541/BDB052541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319626 Ki 9.2 nM Very high DOI: 10.1021/jm901913s
PMID: 20462263 		1