Tan Lab | DSigDB

Gene Set: D4 : TTD - Compound RES-701-1(1-10)/[A15]ET-3

Collection

D4 : TTD

Chemical Name

Compound RES-701-1(1-10)/[A15]ET-3 ( From PubChem : DNC012448 )

FDA	NPC	WHO	Indian	Australia	China	Traditional Herbal	Clinical Trail
Not	Not	Not	Not	Not	Not	Not	Not

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
2396.61 g/mol	30	51	5.0734	False(0/4)

Structure

InChI

InChI=1S/C117H150N28O28/c1-12-59(7)97(113(168)140-89(117(172)173)42-68-50-123-78-26-19-16-23-75(68)78)144-114(169)98(60(8)13-2)143-110(165)88(47-95(153)154)137-103(158)79(37-57(3)4)132-106(161)85(44-70-52-120-56-127-70)131-100(155)61(9)128-102(157)80(38-64-28-32-71(147)33-29-64)133-104(159)81(39-65-30-34-72(148)35-31-65)139-112(167)96(58(5)6)142-109(164)83(41-67-49-122-77-25-18-15-22-74(67)77)135-108(163)87-46-92(150)124-53-93(151)130-86(45-91(118)149)107(162)134-82(40-66-48-121-76-24-17-14-21-73(66)76)105(160)136-84(43-69-51-119-55-126-69)101(156)125-54-94(152)141-99(63(11)146)115(170)129-62(10)116(171)145-36-20-27-90(145)111(166)138-87/h14-19,21-26,28-35,48-52,55-63,79-90,96-99,121-123,146-148H,12-13,20,27,36-47,53-54H2,1-11H3,(H2,118,149)(H,119,126)(H,120,127)(H,124,150)(H,125,156)(H,128,157)(H,129,170)(H,130,151)(H,131,155)(H,132,161)(H,133,159)(H,134,162)(H,135,163)(H,136,160)(H,137,158)(H,138,166)(H,139,167)(H,140,168)(H,141,152)(H,142,164)(H,143,165)(H,144,169)(H,153,154)(H,172,173)/t59-,60-,61-,62-,63+,79-,80-,81-,82-,83-,84+,85-,86+,87+,88-,89-,90?,96-,97-,98-,99?/m0/s1

InChIKey

RTHOETHGYZVSOV-YDFOFAPPSA-N

Links

Gene (1 / 1)

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Source	Type	Unit	Value	Gene	PMID	Assay	Other
TTD	Inhibitor			EDNRB			Successful target

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