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BDBM50355479

E3L053820
Internal ID: BDB053820
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053820/BDB053820.sdf
Basic Properties
Compound ID
E3L053820
Internal ID
BDB053820
Molecular formula
C17H23N9O
Molecular weight
369.433000
Exact mass
369.202556
XLogP
1.3652
TPSA
119.0400
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 2100.00000000 nM
1 activity record(s) imported
InChIKey
XCHZMPYWMULFBJ-UHFFFAOYSA-N
SMILES
COc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1
Aliases
BDBM50355479 (preferred) 1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine (source_name) BDBM50355479 (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:BDBM50355479 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355479 Open - 10.1021/jm200712h PMID: 21970471
PubChem CID56595693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053820/BDB053820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053820/BDB053820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053820/BDB053820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053820/BDB053820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053820/BDB053820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50355479 Ki 2100 nM Low DOI: 10.1021/jm200712h
PMID: 21970471 		1