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BDBM50355470

E3L053819
Internal ID: BDB053819
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053819/BDB053819.sdf
Basic Properties
Compound ID
E3L053819
Internal ID
BDB053819
Molecular formula
C19H20N8O2
Molecular weight
392.423000
Exact mass
392.170922
XLogP
1.7050
TPSA
127.1400
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
XDLZXQLBNFDCPI-UHFFFAOYSA-N
SMILES
COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C#N)cn2)n1
Aliases
BDBM50355470 (preferred) 6-[5-Amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile (source_name) BDBM50355470 (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:BDBM50355470 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355470 Open - 10.1021/jm200712h PMID: 21970471
PubChem CID56658543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C#N)cn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053819/BDB053819.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053819/BDB053819.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053819/BDB053819.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053819/BDB053819.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053819/BDB053819.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50355470 Ki 2600 nM Low DOI: 10.1021/jm200712h
PMID: 21970471 		1