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BDBM50517699

E3L058832
Internal ID: BDB058832
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058832/BDB058832.sdf
Basic Properties
Compound ID
E3L058832
Internal ID
BDB058832
Molecular formula
C29H38FN8O4
Molecular weight
581.673000
Exact mass
581.300005
XLogP
4.8087
TPSA
157.0600
HBA / HBD
9 / 4
Rotatable bonds
11
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 9.30000000 nM
1 activity record(s) imported
InChIKey
MLWHQHRPLFMZHY-UHFFFAOYSA-N
SMILES
CCCCOC(=O)Cc1cc(Nc2nc(Nc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)ncc2F)n[nH]1
Aliases
BDBM50517699 (preferred) BDBM50517699 (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:BDBM50517699 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517699 Open - 10.1016/j.bmcl.2019.01.034 PMID: 30728112
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOC(=O)Cc1cc(Nc2nc(Nc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)ncc2F)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058832/BDB058832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058832/BDB058832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058832/BDB058832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058832/BDB058832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058832/BDB058832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50517699 IC50 9.3 nM Very high DOI: 10.1016/j.bmcl.2019.01.034
PMID: 30728112 		1