ERK inhibitor II, negative control   Click here for help

GtoPdb Ligand ID: 5967

Synonyms: HMS3229G08
Compound class: Synthetic organic
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 91.73
Molecular weight 328.11
XLogP 3.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES O=c1[nH][nH]c2c1cc(nn2)c1c(nn2c1cccc2)c1ccccc1
Isomeric SMILES O=c1[nH][nH]c2c1cc(nn2)c1c(nn2c1cccc2)c1ccccc1
InChI InChI=1S/C18H12N6O/c25-18-12-10-13(19-20-17(12)21-22-18)15-14-8-4-5-9-24(14)23-16(15)11-6-2-1-3-7-11/h1-10H,(H2,20,21,22,25)
InChI Key QMBDONCHHMIWFJ-UHFFFAOYSA-N

Large-scale screening data

EMD Millipore KinaseProfilerTM screen/Reaction Biology Kinase HotspotSM screen Click here for help
A screen profiling 158 kinase inhibitors (Calbiochem Protein Kinase Inhibitor Library I and II, catalogue numbers 539744 and 539745) for their inhibitory activity at 1µM and 10µM against 234 human recombinant kinases using the EMD Millipore KinaseProfilerTM service.

A screen profiling the inhibitory activity of 178 commercially available kinase inhibitors at 0.5µM against a panel of 300 recombinant protein kinases using the Reaction Biology Corporation Kinase HotspotSM platform.

http://www.millipore.com/techpublications/tech1/pf3036
http://www.reactionbiology.com/webapps/main/pages/kinase.aspx

Reference: 1-2
Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action % Activity remaining at 0.5µM % Activity remaining at 1µM % Activity remaining at 10µM
aurora kinase B Aurora-B/Aurora B Hs Inhibitor Inhibition 5.0 2.0
checkpoint kinase 2 CHK2/CHK2 Hs Inhibitor Inhibition 19.0 11.0
Insulin receptor-related receptor IRR/IRR(INSRR) Hs Inhibitor Inhibition 25.0 2.0
tyrosine kinase non receptor 2 ACK1/ACK1 Hs Inhibitor Inhibition 29.0 14.0
Insulin receptor IR/IR Hs Inhibitor Inhibition 47.0 12.0
colony stimulating factor 1 receptor Fms/FMS Hs Inhibitor Inhibition 49.0 15.0
death associated protein kinase 1 DAPK1/DAPK1 Hs Inhibitor Inhibition 52.0 39.0
mitogen-activated protein kinase 10 JNK3/JNK3 Hs Inhibitor Inhibition 52.0 43.0
maternal embryonic leucine zipper kinase MELK/MELK Hs Inhibitor Inhibition 53.0 36.0
NIMA related kinase 11 NEK11/NEK11 Hs Inhibitor Inhibition 56.0 74.0
Displaying the top 10 targets  View all targets in screen »