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BDBM50181534

E3L047739
Internal ID: BDB047739
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047739/BDB047739.sdf
Basic Properties
Compound ID
E3L047739
Internal ID
BDB047739
Molecular formula
C27H29FN6O5
Molecular weight
536.564000
Exact mass
536.218346
XLogP
3.7914
TPSA
123.8700
HBA / HBD
10 / 2
Rotatable bonds
11
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 472.00000000 nM
1 activity record(s) imported
InChIKey
LTAXYBWNTNCTIU-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)o3)ncnc2cc1OCCCN1CCOCC1
Aliases
BDBM50181534 (preferred) N-(3-fluorophenyl)-2-(2-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}-1,3-oxazol-5-yl)acetamide (source_name) BDBM50181534 (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:BDBM50181534 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181534 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11620791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)o3)ncnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047739/BDB047739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047739/BDB047739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047739/BDB047739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047739/BDB047739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047739/BDB047739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50181534 IC50 472 nM Moderate DOI: 10.1021/jm050786h
PMID: 16451062 		1