Explore
Home 
Literature 
Links 
Posts 
Molecules 
Blogs 
Zeitgeist 
Markup Help 
News 

To have your blog items show up on this page, use the semantic markup for InChI's and SMILES, using microformats or RDFa. For example, write <span class="chem:smiles">CCCOC<span> instead of just CCCOC, or <span class="chem:inchi">InChI=1/bla<span> instead of InChI=1/bla.

international chemical identifier
InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3
PubChem: -1
[RDF]

Posts

With the profusion of chemical information on the web in the form of chemical names, images of structures, specific codes (InChI etc), its sometimes very useful to be able to seamlessly retrieve some extra information while browsing a page that contains such...
Unichem is a simple database and web service for the InChI-based linkage of chemical structures across various resources. It was initially developed under the EU-OPENSCREEN ESFRI as an approach to link screening data from the planned screening collection to...
Lately, I’ve been very interested in using my university’s Learning Management System (we use Moodle, others use Blackboard or something else) to administer quizzes to my students, but as an organic chemist, I’ve been hesitant to do so. Primarily...
Here at ChEMBL, we are often contacted by users who are interested in purchasing some of the compounds that we store in our databases. However, our compounds are curated directly from the literature and we do not have access to physical samples. To enable our...
Its a simple and increasingly common question: how can I enable users to search my website by chemical structure? Text search can be done relatively easily, but chemical exact structure and substructure search are considerably more complex. This article offers...
The mcule project was started in last June with very ambitious goals. Several months have passed and you could ask whats happening behind the scenes? And when can I finally start searching/screening/ordering etc. Well, a lot of things happened since last June.Laying...
Developing a molecule database is not a trivial task. There are several problems you have to deal with and they can be handled differently depending on the size, content and purpose of the database. Here I try to provide a list of the most common issues we...
We are pleased to announce that we have updated the ChEMBL RESTful Web Service API (application programming interface) with some more of the features that you the ChEMBL users requested. In particular, we have added support for the: Retrieval of results in...
hydrazoic acid
InChI=1S/HN3/c1-3-2/h1H
PubChem: 24530
[RDF]

Posts

An explosion on Tuesday in a chemistry lab at the University of Minnesota injured a graduate student. The student was making trimethylsilyl azide.The student injuredhis arm and side, and he needed surgery to deal with glass shards, chemistry department chair...
ibrutinib
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1


PubChem: 24821094
[RDF]

Posts

Last year we highlighted a paper in which fragments were attached to a warhead, a chemical group that could form a reversible covalent bond with cysteine residues in proteins. These fragments were then screened against a kinase to identify nanomolar inhibitors....
imatinib
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
PubChem: 5291
[CML][RDF]

Posts

ChlorpromazinePsychiatric drugs have always been a black box. The complexity of the brain has meant that most successful drugs for treating disorders like depression, psychosis and bipolar disorder were discovered by accident and trial and error rather than...
Everyone's favorite free encyclopedia - wikipedia, has started to get links to ChEMBL added. The links are all sorted out, now we just need a bot to go round and sort everything out for a large set of compounds. So, to give you some idea of how it will look,...
InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-11

Posts

How childbirth in rural Africa, petunias and deadly marine snails combined to open the door for new types of drug. In the future, sufferers of chronic pain may simply need to sip petunia tea or pop a petunia seed pill in order to alleviate their symptoms. These...
umeclidinium bromide
InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1-M


PubChem: 11519069
[RDF]

Posts

ATC code: R03AL03Wikipedia: Umeclidinium bromideChEMBL: CHEMBL1187833UMECLIDINIUMC29H34NO2Canonical SMILES: OC(c1ccccc1)(c2ccccc2)C34CC[N+](CCOCc5ccccc5)(CC3)CC4 On December 18, 2013, the FDA approved Anoro Ellipta for the once-daily, long-term maintenance...
vilanterol
InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1-N


PubChem: 10184665
[RDF]

Posts

ATC code: R03AL03Wikipedia: Umeclidinium bromideChEMBL: CHEMBL1187833UMECLIDINIUMC29H34NO2Canonical SMILES: OC(c1ccccc1)(c2ccccc2)C34CC[N+](CCOCc5ccccc5)(CC3)CC4 On December 18, 2013, the FDA approved Anoro Ellipta for the once-daily, long-term maintenance...
oxcarbazepine
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
PubChem: 34312
[RDF]

Posts

This is my annual look at the approved molecules of the year from the standpoint of observations arising from their PubChem entries (for those small enough to have a CID).  However, as we enter the post-big-bang era for open patent chemistry I will see...
InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1-N

Posts

ATC code (stem): J05ABWikipedia: SofosbuvirChEMBL: CHEMBL1259059 On December 6, 2013, the FDA approved sofosbuvir for the treatment of patients with chronic hepatitis C infection. Sofosbuvir is intended for use as a component in combination treatments, depending...
ribavirin
InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
PubChem: 37542
[RDF]

Posts

ATC code (stem): J05ABWikipedia: SofosbuvirChEMBL: CHEMBL1259059 On December 6, 2013, the FDA approved sofosbuvir for the treatment of patients with chronic hepatitis C infection. Sofosbuvir is intended for use as a component in combination treatments, depending...
ATC Code: J05AE14Wikipedia: Simeprevir On November 22th 2013, the FDA approved simeprevir (Tradename: Olysio; Research Code(s): TMC-435; TMC435350), a Hepatitis C virus NS3/NS4A protease (HCV NS3/NS4A) inhibitor, for the treatment of chronic hepatitis...