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BDBM635923

E3L031721
Internal ID: BDB031721
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031721/BDB031721.sdf
Basic Properties
Compound ID
E3L031721
Internal ID
BDB031721
Molecular formula
C27H26ClN7O4
Molecular weight
548.003000
Exact mass
547.173480
XLogP
3.9811
TPSA
126.5200
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 6384.00000000 nM
1 activity record(s) imported
InChIKey
VDOFAJCHUPIPJF-MYUZEXMDSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(Cl)nc(N5CCOCC5)c4OC)n[nH]c3c1)C(=O)N2
Aliases
BDBM635923 (preferred) (2'S,3R)-2'-[3-[(2-chloro-5-methoxy-6-morpholin-4-ylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM635923 (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:BDBM635923 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635923 Open - 10.7270/Q2SF319T
PubChem CID166128504 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(Cl)nc(N5CCOCC5)c4OC)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031721/BDB031721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031721/BDB031721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031721/BDB031721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031721/BDB031721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031721/BDB031721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635923 IC50 6384 nM Low DOI: 10.7270/Q2SF319T 1