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
small molecules from the chemical and biological literature, hosted by NCBI ChEMBL, a database of information about medicinal chemistry and biological activities...
5 KB (441 words) - 15:14, 29 August 2024
Number 54187-04-1 N PubChem CID 68712 ChemSpider 61963 Y UNII P67IM25ID8 ChEMBL ChEMBL289480 Y CompTox Dashboard (EPA) DTXSID3045194 ECHA InfoCard 100.053...
8 KB (758 words) - 21:47, 29 June 2024
Cinolazepam (category Articles without InChI source)
= 68P0556B0U | KEGG_Ref = Y | KEGG = D07328 | ChEMBL_Ref = N | ChEMBL = 2104926 | ChEBI_Ref = Y | ChEBI = 59514 | C=18 | H=13 | Cl=1 | F=1 | N=3 | O=2...
4 KB (264 words) - 09:14, 5 September 2024
DrugBank DB15171 ChemSpider 76714503 UNII OYN3CCI6QE KEGG D11360 ChEBI CHEBI:194186 ChEMBL ChEMBL4297839 Chemical and physical data Formula C225H348N48O68...
44 KB (3,528 words) - 18:08, 3 September 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
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
ChEMBL ChEMBL2104314 N ChemSpider 111359 Y ECHA InfoCard 100.102.177 PubChem CID 125098 UNII N51GQX0837 Y CompTox Dashboard (EPA) DTXSID0034227 InChI...
17 KB (1,689 words) - 01:49, 14 August 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
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...
6 KB (455 words) - 09:05, 2 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 (614 words) - 17:32, 29 August 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) - 22:33, 15 August 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) - 15:09, 7 November 2023
displaying wikidata descriptions as a fallback ChEBI – Chemical database and ontology of molecular entities ChEMBL – Chemical database of bioactive molecules...
27 KB (2,767 words) - 14:09, 5 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) - 19:56, 18 August 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
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) - 17:34, 8 July 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)...
34 KB (3,174 words) - 04:50, 18 July 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 (1,550 words) - 08:26, 31 August 2024
CAS Number 17090-79-8 Y 3D model (JSmol) Interactive image ChEBI CHEBI:27617 N ChEMBL ChEMBL256105 Y ChemSpider 389937 Y ECHA InfoCard 100.037.398 E...
13 KB (972 words) - 02:05, 30 August 2024
Benzimidazole is a base: C6H4N(NH)CH + H+ → [C6H4(NH)2CH]+ It can also be deprotonated with stronger bases: C6H4N(NH)CH + LiH → Li [C6H4N2CH] + H2 The imine...
9 KB (721 words) - 13:33, 3 September 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 (706 words) - 02:50, 8 July 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 (3,330 words) - 03:37, 2 September 2024
DrugBank DB00678 Y ChemSpider 3824 Y UNII JMS50MPO89 KEGG D08146 Y ChEBI CHEBI:6541 Y ChEMBL ChEMBL191 Y CompTox Dashboard (EPA) DTXSID7023227 ECHA InfoCard...
41 KB (3,269 words) - 22:06, 30 August 2024
Comparative Toxicogenomics Database - run by North Carolina State University ChEMBL - run by European Bioinformatics Institute ChemSpider - run by UK's Royal...
11 KB (958 words) - 18:07, 29 April 2024
Identifiers CAS Number 79-14-1 Y 3D model (JSmol) Interactive image ChEBI CHEBI:17497 Y ChEMBL ChEMBL252557 Y ChemSpider 737 Y DrugBank DB03085 Y ECHA InfoCard...
13 KB (1,153 words) - 18:14, 19 May 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
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) - 01:26, 14 May 2024