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BDBM50434622

E3L056025
Internal ID: BDB056025
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056025/BDB056025.sdf
Basic Properties
Compound ID
E3L056025
Internal ID
BDB056025
Molecular formula
C31H37N7O5
Molecular weight
587.681000
Exact mass
587.285617
XLogP
5.2779
TPSA
146.6400
HBA / HBD
8 / 4
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 69.00000000 nM
1 activity record(s) imported
InChIKey
TXWGCUMZODJNKF-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
Aliases
BDBM50434622 (preferred) N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (source_name) BDBM50434622 (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:BDBM50434622 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434622 Open - 10.1016/j.bmc.2013.03.083 PMID: 23618709
PubChem CID73354960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056025/BDB056025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056025/BDB056025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056025/BDB056025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056025/BDB056025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056025/BDB056025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50434622 IC50 69 nM High DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1