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BDBM50022939

E3L044316
Internal ID: BDB044316
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044316/BDB044316.sdf
Basic Properties
Compound ID
E3L044316
Internal ID
BDB044316
Molecular formula
C19H18N6O
Molecular weight
346.394000
Exact mass
346.154209
XLogP
2.6573
TPSA
99.3900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 780.00000000 nM
1 activity record(s) imported
InChIKey
VXUZVATZVGRSHS-UHFFFAOYSA-N
SMILES
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CCCC4)cn2)c1
Aliases
BDBM50022939 (preferred) N-(1-(3-cyanobenzyl)-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (source_name) BDBM50022939 (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:BDBM50022939 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022939 Open - 10.1021/jm500550e PMID: 24918870
PubChem CID90036498 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]c4c3CCCC4)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044316/BDB044316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044316/BDB044316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044316/BDB044316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044316/BDB044316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044316/BDB044316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50022939 Ki 780 nM Moderate DOI: 10.1021/jm500550e
PMID: 24918870 		1