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BDBM50277830

E3L050797
Internal ID: BDB050797
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050797/BDB050797.sdf
Basic Properties
Compound ID
E3L050797
Internal ID
BDB050797
Molecular formula
C26H28N6O4S
Molecular weight
520.615000
Exact mass
520.189274
XLogP
4.1919
TPSA
110.7300
HBA / HBD
10 / 2
Rotatable bonds
10
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 182.00000000 nM
1 activity record(s) imported
InChIKey
RIBFZRWGJCKRQH-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3nc(C(=O)Nc4ccccc4)cs3)ncnc2cc1OCCCN1CCOCC1
Aliases
BDBM50277830 (preferred) 2-(6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-ylamino)-N-phenylthiazole-4-carboxamide (source_name) BDBM50277830 (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:BDBM50277830 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50277830 Open - 10.1021/jm8012129 PMID: 19320489
PubChem CID44591670 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3nc(C(=O)Nc4ccccc4)cs3)ncnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050797/BDB050797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050797/BDB050797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050797/BDB050797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050797/BDB050797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050797/BDB050797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50277830 IC50 182 nM Moderate DOI: 10.1021/jm8012129
PMID: 19320489 		1