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BDBM50327924

E3L052726
Internal ID: BDB052726
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052726/BDB052726.sdf
Basic Properties
Compound ID
E3L052726
Internal ID
BDB052726
Molecular formula
C30H35N7O2S
Molecular weight
557.724000
Exact mass
557.257294
XLogP
4.1954
TPSA
96.6000
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
CVFGOMDPOQIAPD-RUZDIDTESA-N
SMILES
CN1CCN(c2ccc(C(=O)Nc3[nH]nc4cc(C(=O)N[C@H](CN5CCCC5)c5ccccc5)sc34)cc2)CC1
Aliases
BDBM50327924 (preferred) 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide (source_name) BDBM50327924 (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:BDBM50327924 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327924 Open - 10.1016/j.bmc.2010.07.048 PMID: 20817473
PubChem CID11847344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(C(=O)Nc3[nH]nc4cc(C(=O)N[C@H](CN5CCCC5)c5ccccc5)sc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052726/BDB052726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052726/BDB052726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052726/BDB052726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052726/BDB052726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052726/BDB052726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50327924 IC50 27 nM High DOI: 10.1016/j.bmc.2010.07.048
PMID: 20817473 		1