< Back to small molecule database

BDBM50306874

E3L051696
Internal ID: BDB051696
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051696/BDB051696.sdf
Basic Properties
Compound ID
E3L051696
Internal ID
BDB051696
Molecular formula
C16H9NO4
Molecular weight
279.251000
Exact mass
279.053158
XLogP
2.9930
TPSA
67.7900
HBA / HBD
4 / 2
Rotatable bonds
0
Heavy atoms / rings
21 / 5
Activity summary
IC50 unknown 2140.00000000 nM
1 activity record(s) imported
InChIKey
OVACCXPNQSWBBB-UHFFFAOYSA-N
SMILES
O=C1Nc2cc3c(O)cccc3c3c4c(cc1c23)OCO4
Aliases
BDBM50306874 (preferred) Benzo(f)-1,3-benzodioxolo(6,5,4-cd)indol-5(6H)-one, 8-hydroxy- (source_name) BDBM50306874 (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:BDBM50306874 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306874 Open - 10.1016/j.bmcl.2010.01.007 PMID: 20097066
PubChem CID158883 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cc3c(O)cccc3c3c4c(cc1c23)OCO4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051696/BDB051696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051696/BDB051696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051696/BDB051696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051696/BDB051696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051696/BDB051696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50306874 IC50 2140 nM Low DOI: 10.1016/j.bmcl.2010.01.007
PMID: 20097066 		1