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BDBM50506637

E3L058278
Internal ID: BDB058278
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058278/BDB058278.sdf
Basic Properties
Compound ID
E3L058278
Internal ID
BDB058278
Molecular formula
C27H30F3N7O3S
Molecular weight
589.644000
Exact mass
589.208293
XLogP
3.8235
TPSA
101.9800
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
OIXHMSMLJCOUJT-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4Cc5cccc(N(C)S(C)(=O)=O)c5C4)n3)cc2)CC1
Aliases
BDBM50506637 (preferred) N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide (source_name) BDBM50506637 (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:BDBM50506637 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506637 Open - 10.1016/j.bmcl.2018.10.013 PMID: 30340900
PubChem CID155538441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4Cc5cccc(N(C)S(C)(=O)=O)c5C4)n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058278/BDB058278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058278/BDB058278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058278/BDB058278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058278/BDB058278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058278/BDB058278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50506637 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2018.10.013
PMID: 30340900 		1