ChEMBL or ChEMBLdb is a manually curated chemical database of bioactive molecules with drug inducing properties. It is maintained by the European Bioinformatics...
9 KB (853 words) - 10:20, 18 August 2023
It is related in scope other databases such as ChEMBL, ChemSpider, DrugBank, MetaboLights and PubChem. ChEBI data is available through a public web application...
4 KB (337 words) - 23:01, 9 November 2021
PMID 18600572. Analoging in ChEMBL, DrugBank and the Connectivity Map – a free web-service for finding structural analogs in ChEMBL, DrugBank, and the Connectivity...
5 KB (482 words) - 05:54, 9 June 2024
5181-82-8 3D model (JSmol) (racemic): Interactive image ChEBI (racemic): CHEBI:166544 ChEMBL (racemic): ChEMBL1314174 ChemSpider (racemic): 5687 Y ECHA InfoCard...
18 KB (1,596 words) - 23:01, 3 October 2024
DrugBank DB15171 ChemSpider 76714503 UNII OYN3CCI6QE KEGG D11360 ChEBI CHEBI:194186 ChEMBL ChEMBL4297839 Chemical and physical data Formula C225H348N48O68...
44 KB (3,492 words) - 21:58, 11 October 2024
International Chemical Identifier (redirect from InChI)
been adopted by many larger and smaller databases, including ChemSpider, ChEMBL, Golm Metabolome Database, and PubChem. However, the adoption is not straightforward...
24 KB (2,538 words) - 19:57, 10 October 2024
D03284 ChEMBL ChEMBL3989426 Chemical and physical data 3D model (JSmol) Interactive image SMILES [O-2].[O-2].[O-2].[O-2].[Fe+3].[Fe+3].[Zn+2] InChI InChI=1S/2Fe...
8 KB (509 words) - 14:51, 12 July 2024
displaying wikidata descriptions as a fallback ChEBI – Chemical database and ontology of molecular entities ChEMBL – Chemical database of bioactive molecules...
27 KB (2,771 words) - 02:21, 29 September 2024
DrugBank DB09153 ChemSpider 5044 UNII 451W47IQ8X KEGG C13563 ChEBI CHEBI:26710 ChEMBL ChEMBL1200574 Chemical and physical data Formula ClNa Molar mass...
28 KB (2,858 words) - 19:15, 22 September 2024
Identifiers CAS Number 141-01-5 Y 3D model (JSmol) Interactive image ChEMBL ChEMBL1200640 N ChemSpider 10607713 Y ECHA InfoCard 100.004.953 PubChem CID...
3 KB (183 words) - 16:29, 3 April 2024
DrugBank DB00241 Y ChemSpider 2387 Y UNII KHS0AZ4JVK KEGG D03182 Y ChEBI CHEBI:102524 Y ChEMBL ChEMBL454 Y CompTox Dashboard (EPA) DTXSID6022711 ECHA InfoCard...
11 KB (908 words) - 08:03, 14 September 2024
model (JSmol) Interactive image Beilstein Reference 120895 ChEBI CHEBI:43572 Y ChEMBL ChEMBL287556 Y ChemSpider 3708 Y DrugBank DB01759 Y ECHA InfoCard...
8 KB (624 words) - 12:59, 4 October 2024
DB00535 Y ChemSpider 5291705 Y UNII CI0FAO63WC KEGG D00917 Y ChEBI CHEBI:3485 Y ChEMBL ChEMBL927 Y CompTox Dashboard (EPA) DTXSID8046084 ECHA InfoCard...
11 KB (878 words) - 15:14, 29 September 2024
Identifiers CAS Number 872-50-4 Y 3D model (JSmol) Interactive image ChEBI CHEBI:7307 Y ChEMBL ChEMBL12543 Y ChemSpider 12814 Y ECHA InfoCard 100.011.662 KEGG...
5 KB (403 words) - 13:46, 26 September 2024
Interactive image Interactive image Beilstein Reference 1719753 ChEBI CHEBI:17113 Y ChEMBL ChEMBL349605 Y ChemSpider 192963 Y DrugBank DB04481 Y ECHA InfoCard...
22 KB (2,325 words) - 02:00, 7 September 2024
fumarate: 4QW3X4AMLB KEGG D11784 as fumarate: D10466 ChEBI CHEBI:136048 ChEMBL ChEMBL2079130 as fumarate: ChEMBL2064032 PDB ligand HKT (PDBe, RCSB PDB) CompTox...
11 KB (615 words) - 05:02, 5 October 2024
PubChem CID 3334 ChemSpider 3217 Y UNII 621BVT9M36 KEGG D04140 Y ChEBI CHEBI:77092 N ChEMBL ChEMBL37161 Y CompTox Dashboard (EPA) DTXSID0040672 ECHA InfoCard...
9 KB (687 words) - 18:36, 10 October 2024
DB06736 Y ChemSpider 64809 Y UNII RPK779R03H KEGG D01545 Y ChEBI CHEBI:31159 N ChEMBL ChEMBL93645 Y CompTox Dashboard (EPA) DTXSID7045522 ECHA InfoCard...
7 KB (445 words) - 07:56, 14 September 2024
(DL) Y 3D model (JSmol) Interactive image Interactive image ChEBI CHEBI:16163 Y ChEMBL ChEMBL396416 Y ChemSpider 168055 Y DrugBank DB04339 Y ECHA InfoCard...
4 KB (272 words) - 10:33, 4 October 2024
DrugBank DB00341 Y ChemSpider 2577 Y UNII YO7261ME24 KEGG D07662 Y ChEBI CHEBI:3561 Y ChEMBL ChEMBL1000 Y CompTox Dashboard (EPA) DTXSID4022787 ECHA InfoCard...
36 KB (3,347 words) - 11:03, 24 September 2024
Limonene (category Articles without InChI source)
5989-27-5 (R) Y 5989-54-8 (S) Y 3D model (JSmol) Interactive image ChEBI CHEBI:15384 Y ChEMBL ChEMBL449062 (R) Y ChemSpider 20939 (R/S) Y 388386 (S) Y 389747...
19 KB (1,534 words) - 16:11, 26 August 2024
the CH 2OH substituent in the same ring (C6 of the first glucose). If the glycosidic bond to the anomeric carbon (C1) were in the same plane as the CH 2OH...
10 KB (843 words) - 18:55, 7 June 2024
PubChem CID 23724948 ChemSpider 176804 Y UNII 4XE2T9H4DH KEGG D04860 ChEMBL ChEMBL2107353 CompTox Dashboard (EPA) DTXSID1057874 Chemical and physical...
20 KB (1,764 words) - 00:16, 29 July 2024
2391 DrugBank DB09020 N ChemSpider 2299 Y UNII 10X0709Y6I KEGG D00245 Y ChEMBL ChEMBL942 Y CompTox Dashboard (EPA) DTXSID1022681 ECHA InfoCard 100.009.132...
8 KB (671 words) - 22:25, 15 August 2024
Identifiers CAS Number 7681-57-4 Y 3D model (JSmol) Interactive image ChEBI CHEBI:114786 N ChEMBL ChEMBL2016976 N ECHA InfoCard 100.028.794 EC Number 231-673-0 E...
13 KB (1,200 words) - 17:43, 11 September 2024
ChemSpider 137720 Y UNII 57Y76R9ATQ KEGG D00118 Y as salt: D00970 Y ChEBI CHEBI:7476 Y ChEMBL ChEMBL154 Y PDB ligand NPX (PDBe, RCSB PDB) CompTox Dashboard (EPA)...
38 KB (3,567 words) - 21:12, 28 September 2024
DrugBank DB09019 N ChemSpider 2348 Y UNII Q1J152VB1P KEGG D07542 Y ChEBI CHEBI:77032 N ChEMBL ChEMBL253376 Y CompTox Dashboard (EPA) DTXSID6022686 ECHA InfoCard...
4 KB (300 words) - 13:59, 26 August 2024
DB01416 N ChemSpider 4891496 Y UNII 7R4F94TVGY KEGG D07650 Y ChEBI CHEBI:3504 N ChEMBL ChEMBL1672 Y CompTox Dashboard (EPA) DTXSID6022765 ECHA InfoCard...
6 KB (399 words) - 20:53, 10 October 2024
DrugBank DB01013 Y ChemSpider 30399 Y UNII 779619577M KEGG D01272 ChEBI CHEBI:31414 Y ChEMBL ChEMBL1159650 Y CompTox Dashboard (EPA) DTXSID6045907 ECHA InfoCard...
11 KB (879 words) - 23:49, 8 October 2024
PubChem CID 2132 ChemSpider 10276826 Y UNII 200168S0CL KEGG D07442 Y ChEMBL ChEMBL153479 Y CompTox Dashboard (EPA) DTXSID8022583 ECHA InfoCard 100.038...
14 KB (1,348 words) - 02:31, 17 September 2024