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BDBM50568968

E3L060781
Internal ID: BDB060781
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060781/BDB060781.sdf
Basic Properties
Compound ID
E3L060781
Internal ID
BDB060781
Molecular formula
C26H28N8OS
Molecular weight
500.632000
Exact mass
500.210679
XLogP
5.0476
TPSA
102.5500
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 893.00000000 nM
1 activity record(s) imported
InChIKey
CFAOOHPDKFUMTF-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1
Aliases
BDBM50568968 (preferred) N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (source_name) BDBM50568968 (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:BDBM50568968 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50568968 Open - 10.1016/j.ejmech.2021.113265 PMID: 33652352
PubChem CID164620237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060781/BDB060781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060781/BDB060781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060781/BDB060781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060781/BDB060781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060781/BDB060781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50568968 IC50 893 nM Moderate DOI: 10.1016/j.ejmech.2021.113265
PMID: 33652352 		1