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BDBM50015271

E3L043866
Internal ID: BDB043866
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB043866/BDB043866.sdf
Basic Properties
Compound ID
E3L043866
Internal ID
BDB043866
Molecular formula
C22H16N8O
Molecular weight
408.425000
Exact mass
408.144707
XLogP
3.3218
TPSA
128.0700
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 72.00000000 nM
1 activity record(s) imported
InChIKey
LBYBJJIMARLHMV-UHFFFAOYSA-N
SMILES
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1
Aliases
BDBM50015271 (preferred) N-[1-(3-Cyanobenzyl)-1h-Pyrazol-4-Yl]-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide (source_name) BDBM50015271 (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:BDBM50015271 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50015271 Open - 10.1021/jm500550e PMID: 24918870
PubChem CID71267243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043866/BDB043866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043866/BDB043866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043866/BDB043866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043866/BDB043866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043866/BDB043866.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50015271 Ki 72 nM High DOI: 10.1021/jm500550e
PMID: 24918870 		1