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BDBM636044

E3L031841
Internal ID: BDB031841
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031841/BDB031841.sdf
Basic Properties
Compound ID
E3L031841
Internal ID
BDB031841
Molecular formula
C26H23F2N7O3
Molecular weight
519.512000
Exact mass
519.183044
XLogP
3.9464
TPSA
117.2900
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 803.00000000 nM
1 activity record(s) imported
InChIKey
RKFHHTFCUQMIGM-QLXKLKPCSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(N5CC(F)(F)C5)ncc4OC)n[nH]c3c1)C(=O)N2
Aliases
BDBM636044 (preferred) (2'S,3R)-2'-[3-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636044 (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:BDBM636044 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636044 Open - 10.7270/Q2SF319T
PubChem CID166128974 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(N5CC(F)(F)C5)ncc4OC)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031841/BDB031841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031841/BDB031841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031841/BDB031841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031841/BDB031841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031841/BDB031841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636044 IC50 803 nM Moderate DOI: 10.7270/Q2SF319T 1