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BDBM50181535

E3L047740
Internal ID: BDB047740
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047740/BDB047740.sdf
Basic Properties
Compound ID
E3L047740
Internal ID
BDB047740
Molecular formula
C23H31N5O3S
Molecular weight
457.600000
Exact mass
457.214761
XLogP
4.2822
TPSA
81.6300
HBA / HBD
9 / 1
Rotatable bonds
11
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
JNRTVZLIHFRYQO-UHFFFAOYSA-N
SMILES
CCCCc1cnc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)s1
Aliases
BDBM50181535 (preferred) N-(5-butyl-1,3-thiazol-2-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (source_name) BDBM50181535 (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:BDBM50181535 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181535 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11633940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1cnc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047740/BDB047740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047740/BDB047740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047740/BDB047740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047740/BDB047740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047740/BDB047740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50181535 IC50 6 nM Very high DOI: 10.1021/jm050786h
PMID: 16451062 		1