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BDBM50319574

E3L052529
Internal ID: BDB052529
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052529/BDB052529.sdf
Basic Properties
Compound ID
E3L052529
Internal ID
BDB052529
Molecular formula
C26H20N8O
Molecular weight
460.501000
Exact mass
460.176007
XLogP
5.5407
TPSA
113.5300
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 1067.00000000 nM
1 activity record(s) imported
InChIKey
QHQWGJPISLNJMT-UHFFFAOYSA-N
SMILES
CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccncc4[nH]3)c3ccccc23)n1
Aliases
BDBM50319574 (preferred) N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-3H-imidazo[4,5-c]pyridin-2-amine (source_name) BDBM50319574 (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:BDBM50319574 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319574 Open - 10.1021/jm100301x PMID: 20459125
PubChem CID24983298 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccncc4[nH]3)c3ccccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052529/BDB052529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052529/BDB052529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052529/BDB052529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052529/BDB052529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052529/BDB052529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319574 IC50 1067 nM Low DOI: 10.1021/jm100301x
PMID: 20459125 		1