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BDBM408721

E3L017459
Internal ID: BDB017459
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017459/BDB017459.sdf
Basic Properties
Compound ID
E3L017459
Internal ID
BDB017459
Molecular formula
C27H19N3O3
Molecular weight
433.467000
Exact mass
433.142641
XLogP
4.1612
TPSA
84.0800
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
MRILVVLHUYDCQR-CUNXSJBXSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C#Cc4ccc(C=O)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM408721 (preferred) 4-((6-((1R*,2S*)-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indoline]-2-yl)-1H-indazol-3-yl)ethynyl)benzaldehyde (source_name) BDBM408721 (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:BDBM408721 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408721 Open - 10.7270/Q2K939WH
PubChem CID58486142 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(C#Cc4ccc(C=O)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017459/BDB017459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017459/BDB017459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017459/BDB017459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017459/BDB017459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017459/BDB017459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408721 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1