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3-Amino-5-(1-Methyl-1h-Pyrazol-4-Yl)pyridin-2(1h)-One

E3L057197
Internal ID: BDB057197
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057197/BDB057197.sdf
Basic Properties
Compound ID
E3L057197
Internal ID
BDB057197
Molecular formula
C9H10N4O
Molecular weight
190.206000
Exact mass
190.085461
XLogP
0.3576
TPSA
76.7000
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
Ki unknown 7500.00000000 nM
1 activity record(s) imported
InChIKey
ZGGRJKLRPVNTDT-UHFFFAOYSA-N
SMILES
Cn1cc(-c2c[nH]c(=O)c(N)c2)cn1
Aliases
BDBM50465482 (preferred) 3-Amino-5-(1-Methyl-1h-Pyrazol-4-Yl)pyridin-2(1h)-One (source_name) BDBM50465482 (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:BDBM50465482 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465482 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID91667406 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2c[nH]c(=O)c(N)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057197/BDB057197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057197/BDB057197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057197/BDB057197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057197/BDB057197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057197/BDB057197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50465482 Ki 7500 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1