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BDBM408609

E3L017433
Internal ID: BDB017433
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017433/BDB017433.sdf
Basic Properties
Compound ID
E3L017433
Internal ID
BDB017433
Molecular formula
C23H16BrN5O
Molecular weight
458.319000
Exact mass
457.053822
XLogP
4.6632
TPSA
83.5600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 6
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
HECCINDJIBEATO-LOHDKDCOSA-N
SMILES
O=C1Nc2ncc(Br)cc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
Aliases
BDBM408609 (preferred) (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one (source_name) BDBM408609 (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:BDBM408609 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408609 Open - 10.7270/Q2K939WH
PubChem CID67954657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ncc(Br)cc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017433/BDB017433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017433/BDB017433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017433/BDB017433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017433/BDB017433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017433/BDB017433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408609 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1