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BDBM50319625

E3L052540
Internal ID: BDB052540
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052540/BDB052540.sdf
Basic Properties
Compound ID
E3L052540
Internal ID
BDB052540
Molecular formula
C16H17N5S
Molecular weight
311.414000
Exact mass
311.120467
XLogP
4.0022
TPSA
62.7300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
BFNPREZASZQRTJ-UHFFFAOYSA-N
SMILES
CNc1ccc(Nc2nccc(-c3sc(C)nc3C)n2)cc1
Aliases
BDBM50319625 (preferred) N1-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-yl)-N4-methylbenzene-1,4-diamine (source_name) BDBM50319625 (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:BDBM50319625 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319625 Open - 10.1021/jm901913s PMID: 20462263
PubChem CID46830766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ccc(Nc2nccc(-c3sc(C)nc3C)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052540/BDB052540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052540/BDB052540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052540/BDB052540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052540/BDB052540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052540/BDB052540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319625 Ki 18 nM High DOI: 10.1021/jm901913s
PMID: 20462263 		1