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BDBM50319624

E3L052539
Internal ID: BDB052539
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052539/BDB052539.sdf
Basic Properties
Compound ID
E3L052539
Internal ID
BDB052539
Molecular formula
C15H15N5S
Molecular weight
297.387000
Exact mass
297.104816
XLogP
3.5427
TPSA
76.7200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Ki unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
DGGKOQYFPRMYAH-UHFFFAOYSA-N
SMILES
Cc1nc(C)c(-c2ccnc(Nc3ccc(N)cc3)n2)s1
Aliases
BDBM50319624 (preferred) N1-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-yl)benzene-1,4-diamine (source_name) BDBM50319624 (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:BDBM50319624 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319624 Open - 10.1021/jm901913s PMID: 20462263
PubChem CID46830767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C)c(-c2ccnc(Nc3ccc(N)cc3)n2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052539/BDB052539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052539/BDB052539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052539/BDB052539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052539/BDB052539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052539/BDB052539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319624 Ki 31 nM High DOI: 10.1021/jm901913s
PMID: 20462263 		1