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BDBM50355466

E3L053815
Internal ID: BDB053815
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053815/BDB053815.sdf
Basic Properties
Compound ID
E3L053815
Internal ID
BDB053815
Molecular formula
C13H11ClN6
Molecular weight
286.726000
Exact mass
286.073372
XLogP
2.6415
TPSA
81.6500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
KIUVCQMGYRAZME-UHFFFAOYSA-N
SMILES
Nc1nc(Nc2ccccc2Cl)nn1-c1ccccn1
Aliases
BDBM50355466 (preferred) N-(2-chloro-phenyl)-1-pyridin-2-yl-1H-[1,2,4]triazole-3,5-diamine (source_name) BDBM50355466 (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:BDBM50355466 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355466 Open - 10.1021/jm200712h PMID: 21970471
PubChem CID56595688 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(Nc2ccccc2Cl)nn1-c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053815/BDB053815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053815/BDB053815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053815/BDB053815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053815/BDB053815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053815/BDB053815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50355466 Ki 2000 nM Low DOI: 10.1021/jm200712h
PMID: 21970471 		1