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Amrinone

E3L001863
Internal ID: BDB001863
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001863/BDB001863.sdf
Basic Properties
Compound ID
E3L001863
Internal ID
BDB001863
Molecular formula
C10H9N3O
Molecular weight
187.202000
Exact mass
187.074562
XLogP
1.0191
TPSA
71.7700
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
Ki unknown 393900.00000000 nM
1 activity record(s) imported
InChIKey
RNLQIBCLLYYYFJ-UHFFFAOYSA-N
SMILES
Nc1cc(-c2ccncc2)c[nH]c1=O
Aliases
BDBM34651 (preferred) Amrinone (source_name) BDBM34651 (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:BDBM34651 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34651 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID3698 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(-c2ccncc2)c[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001863/BDB001863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001863/BDB001863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001863/BDB001863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001863/BDB001863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001863/BDB001863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM34651 Ki 393900 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1