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BDBM50312605

E3L052098
Internal ID: BDB052098
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052098/BDB052098.sdf
Basic Properties
Compound ID
E3L052098
Internal ID
BDB052098
Molecular formula
C18H22N6O2S
Molecular weight
386.481000
Exact mass
386.152495
XLogP
2.1029
TPSA
110.2800
HBA / HBD
9 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
SFWTVVNNVHWDEE-UHFFFAOYSA-N
SMILES
Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C(C)(C)O)cc2n1
Aliases
BDBM50312605 (preferred) 2-(2-(2-Amino-4-methylpyrimidin-5-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)propan-2-ol (source_name) BDBM50312605 (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:BDBM50312605 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312605 Open - 10.1021/jm901284w PMID: 20050669
PubChem CID46180666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C(C)(C)O)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052098/BDB052098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052098/BDB052098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052098/BDB052098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052098/BDB052098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052098/BDB052098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50312605 IC50 >1000 nM Moderate DOI: 10.1021/jm901284w
PMID: 20050669 		1