Drug Information

Drug General Information
Drug ID
D05KPH
Former ID
DNC009008
Drug Name
Endothelin-3
Drug Type
Small molecular drug
Indication Discovery agent Investigative [538614]
Structure
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2D MOL

3D MOL
Formula
C121H168N26O33S4
Canonical SMILES
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)<br />O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(<br />=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)N<br />C(C(=O)N4)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C<br />(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)<br />CC8=CC=CC=C8)C(C)O)CC9=CC=C(C=C9)O)CCCCN)CC(=O)O)CCCCN)<br />CCC(=O)O)C(C)O)N
InChI
1S/C121H168N26O33S4/c1-11-62(7)97(117(175)139-89(121(179)180)49-70-53-126-77-25-17-16-24-75(70)77)145-118(176)98(63(8)12-2)144-112(170)88(52-95(157)158)136-105(163)81(44-60(3)4)131-109(167)86(50-71-54-125-59-127-71)134-113(171)90-56-182-181-55-76(124)101(159)146-99(64(9)148)120(178)142-91-57-183-184-58-92(115(173)143-96(61(5)6)116(174)137-84(48-69-32-38-74(152)39-33-69)107(165)132-82(108(166)141-90)46-67-28-34-72(150)35-29-67)140-104(162)80(40-41-93(153)154)130-102(160)78(26-18-20-42-122)129-110(168)87(51-94(155)156)135-103(161)79(27-19-21-43-123)128-106(164)83(47-68-30-36-73(151)37-31-68)138-119(177)100(65(10)149)147-111(169)85(133-114(91)172)45-66-22-14-13-15-23-66/h13-17,22-25,28-39,53-54,59-65,76,78-92,96-100,126,148-152H,11-12,18-21,26-27,40-52,55-58,122-124H2,1-10H3,(H,125,127)(H,128,164)(H,129,168)(H,130,160)(H,131,167)(H,132,165)(H,133,172)(H,134,171)(H,135,161)(H,136,163)(H,137,174)(H,138,177)(H,139,175)(H,140,162)(H,141,166)(H,142,178)(H,143,173)(H,144,170)(H,145,176)(H,146,159)(H,147,169)(H,153,154)(H,155,156)(H,157,158)(H,179,180)/t62-,63-,64+,65+,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,96-,97-,98-,99-,100-/m0/s1
InChIKey
OQGZWNZGVYLIFX-JQWUVQPESA-N
PubChem Compound ID
16219334
PubChem Substance ID
24894690, 162227622
Target and Pathway
Target(s) Endothelin B receptor Target Info Inhibitor [529789]
KEGG Pathway Calcium signaling pathway
cGMP-PKG signaling pathway
Neuroactive ligand-receptor interaction
Melanogenesis
Pathways in cancer
PANTHER Pathway Endothelin signaling pathway
Pathway Interaction Database Endothelins
Arf6 trafficking 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
References
Ref 538614(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: 1004).
Ref 529789J Med Chem. 2008 Nov 27;51(22):7094-8.cis-4-(Piperazin-1-yl)-5,6,7a,8,9,10,11,11a-octahydrobenzofuro[2,3-h]quinazolin-2-amine (A-987306), a new histamine H4R antagonist that blocks pain responses against carrageenan-induced hyperalgesia.

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