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BDBM50015266

E3L043864
Internal ID: BDB043864
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB043864/BDB043864.sdf
Basic Properties
Compound ID
E3L043864
Internal ID
BDB043864
Molecular formula
C25H26N8O
Molecular weight
454.538000
Exact mass
454.222957
XLogP
3.9429
TPSA
107.5200
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
NCXHAHGMYXETMO-QHCPKHFHSA-N
SMILES
CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
Aliases
BDBM50015266 (preferred) N-{1-[(1s)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide (source_name) BDBM50015266 (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:BDBM50015266 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50015266 Open - 10.1021/jm500550e PMID: 24918870
PubChem CID71259491 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043864/BDB043864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043864/BDB043864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043864/BDB043864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043864/BDB043864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043864/BDB043864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50015266 Ki 15 nM High DOI: 10.1021/jm500550e
PMID: 24918870 		1