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BDBM50027228

E3L044567
Internal ID: BDB044567
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044567/BDB044567.sdf
Basic Properties
Compound ID
E3L044567
Internal ID
BDB044567
Molecular formula
C28H32FN5O3S2
Molecular weight
569.728000
Exact mass
569.193060
XLogP
5.7431
TPSA
92.6300
HBA / HBD
10 / 2
Rotatable bonds
12
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
SXHXFOOINNUEPW-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ncc(SCc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Aliases
BDBM50027228 (preferred) [1-[3-[4-[[5-[(3-Fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol (source_name) BDBM50027228 (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:BDBM50027228 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027228 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11664170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ncc(SCc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044567/BDB044567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044567/BDB044567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044567/BDB044567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044567/BDB044567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044567/BDB044567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50027228 IC50 <1 nM Very high DOI: 10.1021/jm050786h
PMID: 16451062 		1