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BDBM50073554

E3L045350
Internal ID: BDB045350
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045350/BDB045350.sdf
Basic Properties
Compound ID
E3L045350
Internal ID
BDB045350
Molecular formula
C30H30N6O
Molecular weight
490.611000
Exact mass
490.248110
XLogP
4.2818
TPSA
68.3600
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
JZIZUMLXHJPWJH-WQRKFILVSA-N
SMILES
CN1CCN(c2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1
Aliases
BDBM50073554 (preferred) (1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one (source_name) BDBM50073554 (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:BDBM50073554 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50073554 Open - 10.7270/Q2K939WH
PubChem CID58486297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045350/BDB045350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045350/BDB045350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045350/BDB045350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045350/BDB045350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045350/BDB045350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50073554 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1