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BDBM50355467

E3L053816
Internal ID: BDB053816
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053816/BDB053816.sdf
Basic Properties
Compound ID
E3L053816
Internal ID
BDB053816
Molecular formula
C18H21N7O2
Molecular weight
367.413000
Exact mass
367.175673
XLogP
1.8333
TPSA
103.3500
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki > 4000.00000000 nM
1 activity record(s) imported
InChIKey
WPFRNEQAKJNVPZ-UHFFFAOYSA-N
SMILES
COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1
Aliases
BDBM50355467 (preferred) 3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (source_name) BDBM50355467 (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:BDBM50355467 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355467 Open - 10.1021/jm200712h PMID: 21970471
PubChem CID56595689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053816/BDB053816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053816/BDB053816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053816/BDB053816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053816/BDB053816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053816/BDB053816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50355467 Ki >4000 nM Low DOI: 10.1021/jm200712h
PMID: 21970471 		1