< Back to small molecule database

7-(5-(3-hydroxypropoxy)-1H-indol-2-yl)isoindolin-1-one

E3L050340
Internal ID: BDB050340
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050340/BDB050340.sdf
Basic Properties
Compound ID
E3L050340
Internal ID
BDB050340
Molecular formula
C19H18N2O3
Molecular weight
322.364000
Exact mass
322.131742
XLogP
2.8395
TPSA
74.3500
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
IOCFSLNXNXVRSR-UHFFFAOYSA-N
SMILES
O=C1NCc2cccc(-c3cc4cc(OCCCO)ccc4[nH]3)c21
Aliases
BDBM50264576 (preferred) 7-(5-(3-hydroxypropoxy)-1H-indol-2-yl)isoindolin-1-one (source_name) BDBM50264576 (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:BDBM50264576 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264576 Open - 10.1016/j.bmcl.2008.07.090 PMID: 18718756
PubChem CID16666908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCc2cccc(-c3cc4cc(OCCCO)ccc4[nH]3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050340/BDB050340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050340/BDB050340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050340/BDB050340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050340/BDB050340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050340/BDB050340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50264576 IC50 100 nM High DOI: 10.1016/j.bmcl.2008.07.090
PMID: 18718756 		1