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BDBM50619214

E3L063504
Internal ID: BDB063504
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB063504/BDB063504.sdf
Basic Properties
Compound ID
E3L063504
Internal ID
BDB063504
Molecular formula
C22H27N9OS
Molecular weight
465.587000
Exact mass
465.205927
XLogP
2.7471
TPSA
128.0900
HBA / HBD
9 / 4
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 0.65000000 nM
1 activity record(s) imported
InChIKey
WNQHVGYFQUHRNW-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(N3CCN(N)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
Aliases
BDBM50619214 (preferred) N-[4-[4-(4-aminopiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (source_name) BDBM50619214 (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:BDBM50619214 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619214 Open - 10.1039/d3md00267e PMID: 37731702
PubChem CID172452976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(N3CCN(N)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063504/BDB063504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063504/BDB063504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063504/BDB063504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063504/BDB063504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063504/BDB063504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50619214 Ki 0.65 nM Very high DOI: 10.1039/d3md00267e
PMID: 37731702 		1