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BDBM50022940

E3L044317
Internal ID: BDB044317
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044317/BDB044317.sdf
Basic Properties
Compound ID
E3L044317
Internal ID
BDB044317
Molecular formula
C25H32N6O
Molecular weight
432.572000
Exact mass
432.263760
XLogP
3.9624
TPSA
87.6300
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
ILYQIAVPXLQYSF-HSZRJFAPSA-N
SMILES
CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCNCC4)c3)n[nH]c2C1
Aliases
BDBM50022940 (preferred) 6,6-dimethyl-N-[1-[(S)-phenyl(piperidin-4-yl)methyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide (source_name) BDBM50022940 (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:BDBM50022940 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022940 Open - 10.1021/jm500550e PMID: 24918870
PubChem CID90645546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCNCC4)c3)n[nH]c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044317/BDB044317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044317/BDB044317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044317/BDB044317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044317/BDB044317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044317/BDB044317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50022940 Ki 19 nM High DOI: 10.1021/jm500550e
PMID: 24918870 		1