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BDBM50023033

E3L044384
Internal ID: BDB044384
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044384/BDB044384.sdf
Basic Properties
Compound ID
E3L044384
Internal ID
BDB044384
Molecular formula
C21H23N5O2
Molecular weight
377.448000
Exact mass
377.185175
XLogP
2.8022
TPSA
84.8300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
Ki > 5700.00000000 nM
1 activity record(s) imported
InChIKey
DGTFAVKOOZFPJL-UHFFFAOYSA-N
SMILES
O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(CCOC1)C2
Aliases
BDBM50023033 (preferred) N-(1-benzylpyrazol-4-yl)spiro[1,4,5,7-tetrahydroindazole-6,3'-oxolane]-3-carboxamide (source_name) BDBM50023033 (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:BDBM50023033 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023033 Open - 10.1021/jm500550e PMID: 24918870
PubChem CID73293963 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]c2c1CCC1(CCOC1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044384/BDB044384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044384/BDB044384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044384/BDB044384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044384/BDB044384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044384/BDB044384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50023033 Ki >5700 nM Low DOI: 10.1021/jm500550e
PMID: 24918870 		1