Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D05OEO
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| Former ID |
DNC009003
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| Drug Name |
ET-1
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| Synonyms |
Endothelin-1
Click to Show/Hide
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| Structure |
 |
Download2D MOL |
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| Formula |
C109H159N25O32S5
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| Canonical SMILES |
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N
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| InChI |
1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1
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| InChIKey |
ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N
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| CAS Number |
CAS 123626-67-5
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| PubChem Compound ID | ||||
| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Endothelin A receptor (EDNRA) | Target Info | Inhibitor | [1] |
| Endothelin B receptor (EDNRB) | Target Info | Inhibitor | [2] | |
| KEGG Pathway | Calcium signaling pathway | |||
| cGMP-PKG signaling pathway | ||||
| Neuroactive ligand-receptor interaction | ||||
| Melanogenesis | ||||
| Pathways in cancer | ||||
| cAMP signaling pathway | ||||
| Vascular smooth muscle contraction | ||||
| Renin secretion | ||||
| NetPath Pathway | IL4 Signaling Pathway | |||
| Panther Pathway | Endothelin signaling pathway | |||
| Pathway Interaction Database | Endothelins | |||
| Arf6 trafficking events | ||||
| EGFR-dependent Endothelin signaling events | ||||
| Reactome | Peptide ligand-binding receptors | |||
| G alpha (q) signalling events | ||||
| WikiPathways | Prostaglandin Synthesis and Regulation | |||
| GPCRs, Class A Rhodopsin-like | ||||
| Gastrin-CREB signalling pathway via PKC and MAPK | ||||
| Peptide GPCRs | ||||
| Endothelin Pathways | ||||
| GPCR ligand binding | ||||
| GPCR downstream signaling | ||||
| GPCRs, Other | ||||
| References | Top | |||
|---|---|---|---|---|
| REF 1 | 5-OHKF and NorKA, depsipeptides from a Hawaiian collection of Bryopsis pennata: binding properties for NorKA to the human neuropeptide Y Y1 receptor. J Nat Prod. 2009 Dec;72(12):2172-6. | |||
| REF 2 | IRL 2500: A potent ETB selective endothelin antagonist, Bioorg. Med. Chem. Lett. 6(19):2323-2328 (1996). | |||
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