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1-ethyl-5-methyl-N-phenyl-1H-pyrazole-3-carboxamide

E3L004931
Internal ID: BDB004931
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004931/BDB004931.sdf
Basic Properties
Compound ID
E3L004931
Internal ID
BDB004931
Molecular formula
C13H15N3O
Molecular weight
229.283000
Exact mass
229.121512
XLogP
2.4637
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
GYOJAUPBIHPKFM-UHFFFAOYSA-N
SMILES
CCn1nc(C(=O)Nc2ccccc2)cc1C
Aliases
BDBM116756 (preferred) 1-ethyl-5-methyl-N-phenyl-1H-pyrazole-3-carboxamide (source_name) BDBM116756 (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:BDBM116756 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116756 Open - 10.7270/Q21G0JZX
PubChem CID25855841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nc(C(=O)Nc2ccccc2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004931/BDB004931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004931/BDB004931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004931/BDB004931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004931/BDB004931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004931/BDB004931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116756 IC50 1.3 nM Very high DOI: 10.7270/Q21G0JZX 1