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BDBM50015269

E3L043865
Internal ID: BDB043865
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB043865/BDB043865.sdf
Basic Properties
Compound ID
E3L043865
Internal ID
BDB043865
Molecular formula
C19H14N6O
Molecular weight
342.362000
Exact mass
342.122909
XLogP
2.9317
TPSA
99.3900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 870.00000000 nM
1 activity record(s) imported
InChIKey
QOSKBOUKENYWAA-UHFFFAOYSA-N
SMILES
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)c1
Aliases
BDBM50015269 (preferred) N-[1-(3-Cyanobenzyl)-1h-Pyrazol-4-Yl]-2h-Indazole-3-Carboxamide (source_name) BDBM50015269 (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:BDBM50015269 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50015269 Open - 10.1021/jm500550e PMID: 24918870
PubChem CID3722581 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]c4ccccc34)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043865/BDB043865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043865/BDB043865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043865/BDB043865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043865/BDB043865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043865/BDB043865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50015269 Ki 870 nM Moderate DOI: 10.1021/jm500550e
PMID: 24918870 		1