< Back to small molecule database

BDBM50277679

E3L050790
Internal ID: BDB050790
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050790/BDB050790.sdf
Basic Properties
Compound ID
E3L050790
Internal ID
BDB050790
Molecular formula
C25H34N8OS
Molecular weight
494.669000
Exact mass
494.257629
XLogP
4.6719
TPSA
102.0700
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1.30000000 nM
2 activity record(s) imported
InChIKey
XAQZJRAEQPCWMI-UHFFFAOYSA-N
SMILES
CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(N3CCN(C(C)(C)C)CC3)n2)cc1
Aliases
BDBM50277679 (preferred) N-(4-(4-(4-tert-butylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide (source_name) BDBM50277679 (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:BDBM50277679 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50277679 Open - 10.1016/j.bmcl.2009.04.136; 10.1021/jm8012129 PMID: 19447622; 19320489
PubChem CID10435854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(N3CCN(C(C)(C)C)CC3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050790/BDB050790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050790/BDB050790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050790/BDB050790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050790/BDB050790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050790/BDB050790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50277679 IC50 1.3 nM Very high DOI: 10.1021/jm8012129
PMID: 19320489 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50277679 Ki 1.3 nM Very high DOI: 10.1016/j.bmcl.2009.04.136
PMID: 19447622 		1