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BDBM50461786

E3L057102
Internal ID: BDB057102
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057102/BDB057102.sdf
Basic Properties
Compound ID
E3L057102
Internal ID
BDB057102
Molecular formula
C21H26N8OS
Molecular weight
438.561000
Exact mass
438.195028
XLogP
3.1131
TPSA
102.0700
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
MVQSZXIVEQECJQ-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
Aliases
BDBM50461786 (preferred) N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (source_name) BDBM50461786 (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:BDBM50461786 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50461786 Open - 10.1016/j.bmc.2018.04.048 PMID: 29705376
PubChem CID10094689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057102/BDB057102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057102/BDB057102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057102/BDB057102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057102/BDB057102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057102/BDB057102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50461786 IC50 1 nM Very high DOI: 10.1016/j.bmc.2018.04.048
PMID: 29705376 		1