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BDBM50327921

E3L052723
Internal ID: BDB052723
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052723/BDB052723.sdf
Basic Properties
Compound ID
E3L052723
Internal ID
BDB052723
Molecular formula
C27H30N6O2S
Molecular weight
502.644000
Exact mass
502.215095
XLogP
4.2936
TPSA
93.3600
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
QIGJOQOWNHWWPX-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(C(=O)Nc3[nH]nc4cc(C(=O)NC(C)(C)c5ccccc5)sc34)cc2)CC1
Aliases
BDBM50327921 (preferred) 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-phenylpropan-2-yl)-1H-thieno[3,2-c]pyrazole-5-carboxamide (source_name) BDBM50327921 (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:BDBM50327921 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327921 Open - 10.1016/j.bmc.2010.07.048 PMID: 20817473
PubChem CID52948987 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)NC(C)(C)c5ccccc5)sc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052723/BDB052723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052723/BDB052723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052723/BDB052723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052723/BDB052723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052723/BDB052723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50327921 IC50 44 nM High DOI: 10.1016/j.bmc.2010.07.048
PMID: 20817473 		1