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Milrinone

E3L000226
Internal ID: BDB000226
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000226/BDB000226.sdf
Basic Properties
Compound ID
E3L000226
Internal ID
BDB000226
Molecular formula
C12H9N3O
Molecular weight
211.224000
Exact mass
211.074562
XLogP
1.6170
TPSA
69.5400
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PZRHRDRVRGEVNW-UHFFFAOYSA-N
SMILES
Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
Aliases
BDBM15296 (preferred) Milrinone (source_name) BDBM15296 (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:BDBM15296 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM15296 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID4197 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000226/BDB000226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000226/BDB000226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000226/BDB000226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000226/BDB000226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000226/BDB000226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM15296 Ki >100000 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1