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BDBM50044659

E3L044826
Internal ID: BDB044826
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044826/BDB044826.sdf
Basic Properties
Compound ID
E3L044826
Internal ID
BDB044826
Molecular formula
C25H20N4O
Molecular weight
392.462000
Exact mass
392.163711
XLogP
4.8141
TPSA
70.6700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
OBBHEQWFNSGHCN-IQGZWHSZSA-N
SMILES
Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cn1
Aliases
BDBM50044659 (preferred) (1R,2S)-2-(3-((E)-2-(6-methylpyridin-3-yl)vinyl)-1H-indazol-6-yl)spiro [cyclopropane-1,3'-indolin]-2'-one (source_name) BDBM50044659 (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:BDBM50044659 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50044659 Open - 10.7270/Q2K939WH
PubChem CID58486240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044826/BDB044826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044826/BDB044826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044826/BDB044826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044826/BDB044826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044826/BDB044826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50044659 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1