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BDBM50327046

E3L052683
Internal ID: BDB052683
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052683/BDB052683.sdf
Basic Properties
Compound ID
E3L052683
Internal ID
BDB052683
Molecular formula
C21H15F4N5O2
Molecular weight
445.376000
Exact mass
445.116188
XLogP
5.5625
TPSA
81.0700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1050.00000000 nM
1 activity record(s) imported
InChIKey
TWOLOZGQZKJZKJ-UHFFFAOYSA-N
SMILES
Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21
Aliases
BDBM50327046 (preferred) 1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea (source_name) BDBM50327046 (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:BDBM50327046 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327046 Open - 10.1016/j.bmc.2010.08.017 PMID: 20833055
PubChem CID15949613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052683/BDB052683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052683/BDB052683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052683/BDB052683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052683/BDB052683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052683/BDB052683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50327046 IC50 1050 nM Low DOI: 10.1016/j.bmc.2010.08.017
PMID: 20833055 		1