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BDBM635979

E3L031777
Internal ID: BDB031777
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031777/BDB031777.sdf
Basic Properties
Compound ID
E3L031777
Internal ID
BDB031777
Molecular formula
C26H24ClN7O3
Molecular weight
517.977000
Exact mass
517.162915
XLogP
3.3411
TPSA
119.5000
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 8301.00000000 nM
1 activity record(s) imported
InChIKey
SBEXUUCHJQBRNW-QYBDOPJKSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncnc(N5CC(O)C5)c4Cl)n[nH]c3c1)C(=O)N2C
Aliases
BDBM635979 (preferred) (1R,2S)-2-[3-[[5-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one (source_name) BDBM635979 (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:BDBM635979 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM635979 Open - 10.7270/Q2SF319T
PubChem CID166129455 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(Nc4ncnc(N5CC(O)C5)c4Cl)n[nH]c3c1)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031777/BDB031777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031777/BDB031777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031777/BDB031777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031777/BDB031777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031777/BDB031777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM635979 IC50 8301 nM Low DOI: 10.7270/Q2SF319T 1