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BDBM635987

E3L031785
Internal ID: BDB031785
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031785/BDB031785.sdf
Basic Properties
Compound ID
E3L031785
Internal ID
BDB031785
Molecular formula
C25H22N6O3
Molecular weight
454.490000
Exact mass
454.175339
XLogP
3.5963
TPSA
114.0500
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 7
Activity summary
IC50 unknown 1066.00000000 nM
1 activity record(s) imported
InChIKey
DEJIXZRYCSMTMV-BVZFJXPGSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cncc(C5COC5)n4)n[nH]c3c1)C(=O)N2
Aliases
BDBM635987 (preferred) (2'S,3R)-5-methoxy-2'-[3-[[6-(oxetan-3-yl)pyrazin-2-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM635987 (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:BDBM635987 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635987 Open - 10.7270/Q2SF319T
PubChem CID166129010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cncc(C5COC5)n4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031785/BDB031785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031785/BDB031785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031785/BDB031785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031785/BDB031785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031785/BDB031785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635987 IC50 1066 nM Low DOI: 10.7270/Q2SF319T 1