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BDBM50206861

E3L048487
Internal ID: BDB048487
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048487/BDB048487.sdf
Basic Properties
Compound ID
E3L048487
Internal ID
BDB048487
Molecular formula
C20H23N7O
Molecular weight
377.452000
Exact mass
377.196408
XLogP
3.4851
TPSA
111.5400
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
NKWGBOOLJXYPQR-UHFFFAOYSA-N
SMILES
CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
Aliases
BDBM50206861 (preferred) 2-[2-[(6-ethyl-3-pyridinyl)oxy]ethylamino]-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile (source_name) BDBM50206861 (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:BDBM50206861 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50206861 Open - 10.1016/j.bmcl.2016.11.020 PMID: 27884697
PubChem CID67098794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048487/BDB048487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048487/BDB048487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048487/BDB048487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048487/BDB048487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048487/BDB048487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50206861 Ki 6 nM Very high DOI: 10.1016/j.bmcl.2016.11.020
PMID: 27884697 		1