ruboxistaurin   Click here for help

GtoPdb Ligand ID: 5263

Synonyms: LY-333531
PDB Ligand
Compound class: Synthetic organic
Comment: The structure and activity of ruboxistaurin (as LY333531) is reported in [4]. Ruboxistaurin is selective for the PKC isozymes PKCβI and PKCβII compared to PKCα.
This compound is proposed to have therapeutic potential for treatment of nephropathy and vascular complications associated with diabetes mellitus [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 68.5
Molecular weight 468.22
XLogP 6.09
No. Lipinski's rules broken 1
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Canonical SMILES CN(CC1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=O)NC2=O)C
Isomeric SMILES CN(C[C@H]1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=O)NC2=O)C
InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1

Large-scale screening data

DiscoveRx KINOMEscan® screen Click here for help
A screen of 72 inhibitors against 456 human kinases. Quantitative data were derived using DiscoveRx KINOMEscan® platform.
Reference: 2,7

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
protein kinase C theta PRKCQ Hs Inhibitor Inhibition 8.6 pKd
protein kinase C delta PRKCD Hs Inhibitor Inhibition 8.4 pKd
protein kinase C epsilon PRKCE Hs Inhibitor Inhibition 8.0 pKd
Pim-3 proto-oncogene, serine/threonine kinase PIM3 Hs Inhibitor Inhibition 7.9 pKd
mitogen-activated protein kinase kinase kinase 19 YSK4 Hs Inhibitor Inhibition 7.3 pKd
homeodomain interacting protein kinase 3 HIPK3 Hs Inhibitor Inhibition 7.1 pKd
mitogen-activated protein kinase 15 ERK8 Hs Inhibitor Inhibition 7.1 pKd
TAO kinase 3 TAOK3 Hs Inhibitor Inhibition 7.0 pKd
fms related receptor tyrosine kinase 3 FLT3(D835Y) Hs Inhibitor Inhibition 6.9 pKd
homeodomain interacting protein kinase 2 HIPK2 Hs Inhibitor Inhibition 6.8 pKd
Displaying the top 10 targets  View all targets in screen »