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BDBM375419

E3L016728
Internal ID: BDB016728
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016728/BDB016728.sdf
Basic Properties
Compound ID
E3L016728
Internal ID
BDB016728
Molecular formula
C31H32N4O2
Molecular weight
492.623000
Exact mass
492.252526
XLogP
5.2132
TPSA
61.4600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 6
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
CSQJWBIHOOKWIY-CUQMHDSBSA-N
SMILES
COCCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)c2ccccc21
Aliases
BDBM375419 (preferred) (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(2-methoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one (source_name) BDBM375419 (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:BDBM375419 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375419 Open - 10.7270/Q2K939WH
PubChem CID58486252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016728/BDB016728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016728/BDB016728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016728/BDB016728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016728/BDB016728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016728/BDB016728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375419 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375419 IC50 <100 nM High DOI: 10.7270/Q2K939WH 1