Drug Information
| Drug General Information | |||||
|---|---|---|---|---|---|
| Drug ID |
D05OEO
|
||||
| Former ID |
DNC009003
|
||||
| Drug Name |
ET-1
|
||||
| Synonyms |
Endothelin-1
|
||||
| Structure |
|
Download2D MOL |
|||
| Formula |
C109H159N25O32S5
|
||||
| Canonical SMILES |
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)<br />OC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3C=NC=N3)NC(=O<br />)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O<br />)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)OC(=O)C(CC(C)C)NC(=O)<br />C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)N)NC(=O)<br />C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)N)N
|
||||
| InChI |
1S/C109H163N25O32S/c1-16-56(9)86(113)104(159)134-88(57(10)17-2)106(161)129-78(43-64-47-115-69-28-22-21-27-67(64)69)108(163)166-109(164)79(46-84(141)142)128-97(152)72(39-53(3)4)124-99(154)75(44-65-48-114-52-116-65)122-90(145)59(12)118-96(151)73(41-62-25-19-18-20-26-62)125-98(153)74(42-63-30-32-66(138)33-31-63)126-105(160)87(55(7)8)133-92(147)61(14)117-94(149)71(121-95(150)70(29-23-24-37-110)120-100(155)76(45-83(139)140)123-93(148)68(112)36-38-167-15)34-35-85(143)165-107(162)77(40-54(5)6)127-102(157)82(51-137)132-103(158)81(50-136)131-91(146)60(13)119-101(156)80(49-135)130-89(144)58(11)111/h18-22,25-28,30-33,47-48,52-61,65,68,70-82,86-88,115,135-138H,16-17,23-24,29,34-46,49-51,110-113H2,1-15H3,(H,117,149)(H,118,151)(H,119,156)(H,120,155)(H,121,150)(H,122,145)(H,123,148)(H,124,154)(H,125,153)(H,126,160)(H,127,157)(H,128,152)(H,129,161)(H,130,144)(H,131,146)(H,132,158)(H,133,147)(H,134,159)(H,139,140)(H,141,142)/t56-,57-,58-,59-,60-,61-,65?,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1
|
||||
| InChIKey |
KIYSPBOGUDIMPC-SCGUGKIPSA-N
|
||||
| PubChem Compound ID | |||||
| Target and Pathway | |||||
| Target(s) | Endothelin B receptor | Target Info | Inhibitor | [551305] | |
| Endothelin-1 receptor | Target Info | Inhibitor | [530519] | ||
| NetPath Pathway | IL4 Signaling Pathway | ||||
| PANTHER Pathway | Endothelin signaling pathwayP00019:Endothelin signaling pathway | ||||
| Pathway Interaction Database | Endothelins | ||||
| Arf6 trafficking eventsendothelinpathway:Endothelins | |||||
| EGFR-dependent Endothelin signaling events | |||||
| References | |||||
| Ref 524736 | ClinicalTrials.gov (NCT02124824) Contribution of Endothelin-1 to Exercise Intolerance in Heart Failure. U.S. National Institutes of Health. | ||||
| Ref 543350 | (http://www.guidetopharmacology.org/) Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 989). | ||||
| Ref 530519 | J Nat Prod. 2009 Dec;72(12):2172-6.5-OHKF and NorKA, depsipeptides from a Hawaiian collection of Bryopsis pennata: binding properties for NorKA to the human neuropeptide Y Y1 receptor. | ||||
| Ref 551305 | IRL 2500: A potent ETB selective endothelin antagonist, Bioorg. Med. Chem. Lett. 6(19):2323-2328 (1996). | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.