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BDBM50315841

E3L052272
Internal ID: BDB052272
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052272/BDB052272.sdf
Basic Properties
Compound ID
E3L052272
Internal ID
BDB052272
Molecular formula
C26H33N7O3S
Molecular weight
523.663000
Exact mass
523.236559
XLogP
3.4843
TPSA
113.6700
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
OAIDOYYRSBXKJG-CMDGGOBGSA-N
SMILES
CN1CCN(C(=O)Nc2cccc(/C=C/c3n[nH]c4cc(N5CCCC5)c(NS(C)(=O)=O)cc34)c2)CC1
Aliases
BDBM50315841 (preferred) N-[3-[(E)-2-[5-(methanesulfonamido)-6-pyrrolidin-1-yl-1H-indazol-3-yl]ethenyl]phenyl]-4-methylpiperazine-1-carboxamide (source_name) BDBM50315841 (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:BDBM50315841 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315841 Open - 10.1016/j.bmcl.2010.03.018 PMID: 20338758
PubChem CID16731303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)Nc2cccc(/C=C/c3n[nH]c4cc(N5CCCC5)c(NS(C)(=O)=O)cc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052272/BDB052272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052272/BDB052272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052272/BDB052272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052272/BDB052272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052272/BDB052272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315841 IC50 140 nM Moderate DOI: 10.1016/j.bmcl.2010.03.018
PMID: 20338758 		1