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BDBM50181539

E3L047743
Internal ID: BDB047743
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047743/BDB047743.sdf
Basic Properties
Compound ID
E3L047743
Internal ID
BDB047743
Molecular formula
C27H29FN6O4S
Molecular weight
552.632000
Exact mass
552.195503
XLogP
4.2599
TPSA
110.7300
HBA / HBD
10 / 2
Rotatable bonds
11
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 578.00000000 nM
1 activity record(s) imported
InChIKey
NFCAJLCVTMPSFF-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3nc(CC(=O)Nc4cccc(F)c4)cs3)ncnc2cc1OCCCN1CCOCC1
Aliases
BDBM50181539 (preferred) N-(3-fluorophenyl)-2-(2-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}-1,3-thiazol-4-yl)acetamide (source_name) BDBM50181539 (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:BDBM50181539 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181539 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11613706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3nc(CC(=O)Nc4cccc(F)c4)cs3)ncnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047743/BDB047743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047743/BDB047743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047743/BDB047743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047743/BDB047743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047743/BDB047743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50181539 IC50 578 nM Moderate DOI: 10.1021/jm050786h
PMID: 16451062 		1