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BDBM50327927

E3L052729
Internal ID: BDB052729
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052729/BDB052729.sdf
Basic Properties
Compound ID
E3L052729
Internal ID
BDB052729
Molecular formula
C24H23N5O3S
Molecular weight
461.547000
Exact mass
461.152161
XLogP
3.6433
TPSA
99.3500
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
ALRLAFCAGBGISV-UHFFFAOYSA-N
SMILES
O=C(Nc1[nH]nc2cc(C(=O)NCc3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
Aliases
BDBM50327927 (preferred) 3-(4-Morpholin-4-yl-benzoylamino)-1H-thieno[3,2-c]pyrazole-5-carboxylic acid benzylamide (source_name) BDBM50327927 (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:BDBM50327927 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327927 Open - 10.1016/j.bmc.2010.07.048 PMID: 20817473
PubChem CID11847026 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1[nH]nc2cc(C(=O)NCc3ccccc3)sc12)c1ccc(N2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052729/BDB052729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052729/BDB052729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052729/BDB052729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052729/BDB052729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052729/BDB052729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50327927 IC50 11 nM High DOI: 10.1016/j.bmc.2010.07.048
PMID: 20817473 		1