< Back to small molecule database

Ruboxistaurin

E3L000234
Internal ID: BDB000234
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB000234/BDB000234.sdf
Basic Properties
Compound ID
E3L000234
Internal ID
BDB000234
Molecular formula
C28H28N4O3
Molecular weight
468.557000
Exact mass
468.216141
XLogP
3.5137
TPSA
68.5000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
35 / 6
Activity summary
Kd unknown 2600.00000000 nM
8 activity record(s) imported
InChIKey
ZCBUQCWBWNUWSU-SFHVURJKSA-N
SMILES
CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
Aliases
BDBM17055 (preferred) Ruboxistaurin (source_name) BDBM17055 (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:BDBM17055 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM17055 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM17055 medium
; target=Interleukin-1 receptor-associated kinase 1
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM17055 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM17055 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17055 Open - 10.1038/nbt.1990; 10.1038/nbt1358; 10.7270/Q2319T7C PMID: 22037378; 18183025
PubChem CID153999 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000234/BDB000234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000234/BDB000234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000234/BDB000234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000234/BDB000234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000234/BDB000234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM17055 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM17055 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM17055 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM17055 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM17055 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM17055 Kd 2600 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM17055 Kd 2600 nM Low DOI: 10.7270/Q2319T7C 1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM17055 Kd 2600 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1