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BDBM50081554

E3L045495
Internal ID: BDB045495
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045495/BDB045495.sdf
Basic Properties
Compound ID
E3L045495
Internal ID
BDB045495
Molecular formula
C29H37N5O3
Molecular weight
503.647000
Exact mass
503.289640
XLogP
3.8314
TPSA
82.7200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
WROHCHCGJIWAPG-UHFFFAOYSA-N
SMILES
O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
Aliases
BDBM50081554 (preferred) N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(4-morpholin-4-ylphenyl)-1H-indazole-5-carboxamide (source_name) BDBM50081554 (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:BDBM50081554 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081554 Open - 10.1021/jm501740a PMID: 25763473
PubChem CID117738442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045495/BDB045495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045495/BDB045495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045495/BDB045495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045495/BDB045495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045495/BDB045495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50081554 IC50 2300 nM Low DOI: 10.1021/jm501740a
PMID: 25763473 		1