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BDBM408647

E3L017442
Internal ID: BDB017442
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017442/BDB017442.sdf
Basic Properties
Compound ID
E3L017442
Internal ID
BDB017442
Molecular formula
C30H29N5O
Molecular weight
475.596000
Exact mass
475.237211
XLogP
5.4916
TPSA
73.9100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
UKLKLYDMCXCYEN-CZGVRFRSSA-N
SMILES
O=C1Nc2ccccc2[C@]12CC2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)nc3)n[nH]c2c1
Aliases
BDBM408647 (preferred) (3R)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM408647 (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:BDBM408647 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408647 Open - 10.7270/Q2K939WH
PubChem CID68225692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2[C@]12CC2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)nc3)n[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017442/BDB017442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017442/BDB017442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017442/BDB017442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017442/BDB017442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017442/BDB017442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408647 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1