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BDBM635993

E3L031791
Internal ID: BDB031791
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031791/BDB031791.sdf
Basic Properties
Compound ID
E3L031791
Internal ID
BDB031791
Molecular formula
C24H20F2N6O3
Molecular weight
478.459000
Exact mass
478.156495
XLogP
4.3923
TPSA
114.0500
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 1571.00000000 nM
1 activity record(s) imported
InChIKey
DZSFRHLIEUXICV-FYSMJZIKSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C)ncc4OC(F)F)n[nH]c3c1)C(=O)N2
Aliases
BDBM635993 (preferred) (2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM635993 (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:BDBM635993 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635993 Open - 10.7270/Q2SF319T
PubChem CID166128644 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(Nc4nc(C)ncc4OC(F)F)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031791/BDB031791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031791/BDB031791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031791/BDB031791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031791/BDB031791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031791/BDB031791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635993 IC50 1571 nM Low DOI: 10.7270/Q2SF319T 1