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BDBM50304217

E3L051536
Internal ID: BDB051536
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051536/BDB051536.sdf
Basic Properties
Compound ID
E3L051536
Internal ID
BDB051536
Molecular formula
C31H34N6O3S
Molecular weight
570.719000
Exact mass
570.241310
XLogP
5.6836
TPSA
84.8700
HBA / HBD
10 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
FLGQTDLHJSQLIG-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OCCCN3CCN(C)CC3)cc12
Aliases
BDBM50304217 (preferred) N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (source_name) BDBM50304217 (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:BDBM50304217 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50304217 Open - 10.1016/j.bmc.2009.07.047 PMID: 19692247
PubChem CID46225681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OCCCN3CCN(C)CC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051536/BDB051536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051536/BDB051536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051536/BDB051536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051536/BDB051536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051536/BDB051536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50304217 IC50 1300 nM Low DOI: 10.1016/j.bmc.2009.07.047
PMID: 19692247 		1