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BDBM50277637

E3L050785
Internal ID: BDB050785
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050785/BDB050785.sdf
Basic Properties
Compound ID
E3L050785
Internal ID
BDB050785
Molecular formula
C21H25N7O2S
Molecular weight
439.545000
Exact mass
439.179044
XLogP
3.5880
TPSA
108.0600
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1.70000000 nM
2 activity record(s) imported
InChIKey
ANTUVUVMQSIJBS-UHFFFAOYSA-N
SMILES
CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(N3CCOCC3)n2)cc1
Aliases
BDBM50277637 (preferred) N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-morpholinopyrimidin-2-ylthio)phenyl)propionamide (source_name) BDBM50277637 (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:BDBM50277637 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50277637 Open - 10.1016/j.bmcl.2009.04.136; 10.1021/jm8012129 PMID: 19447622; 19320489
PubChem CID10094732 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(N3CCOCC3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050785/BDB050785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050785/BDB050785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050785/BDB050785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050785/BDB050785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050785/BDB050785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50277637 IC50 1.7 nM Very high DOI: 10.1021/jm8012129
PMID: 19320489 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50277637 Ki 1.7 nM Very high DOI: 10.1016/j.bmcl.2009.04.136
PMID: 19447622 		1