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BDBM50022983

E3L044356
Internal ID: BDB044356
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044356/BDB044356.sdf
Basic Properties
Compound ID
E3L044356
Internal ID
BDB044356
Molecular formula
C18H17F2N5O
Molecular weight
357.364000
Exact mass
357.140117
XLogP
3.0308
TPSA
75.6000
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 950.00000000 nM
1 activity record(s) imported
InChIKey
MEKYNOFETGQGRE-UHFFFAOYSA-N
SMILES
O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC(F)(F)C2
Aliases
BDBM50022983 (preferred) N-(1-benzylpyrazol-4-yl)-6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxamide (source_name) BDBM50022983 (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:BDBM50022983 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022983 Open - 10.1021/jm500550e PMID: 24918870
PubChem CID90037453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC(F)(F)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044356/BDB044356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044356/BDB044356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044356/BDB044356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044356/BDB044356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044356/BDB044356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50022983 Ki 950 nM Moderate DOI: 10.1021/jm500550e
PMID: 24918870 		1