Tan Lab | DSigDB

Gene Set: D4 : TTD - CGNLSTCMLGTYTQDFNKFHTFPQTAIGVGAP-amide

Collection

D4 : TTD

Chemical Name

CGNLSTCMLGTYTQDFNKFHTFPQTAIGVGAP-amide ( From PubChem : CHEMBL427989 )

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
3376.84 g/mol	46	85	-0.114	False(1/4)

Structure

InChI

InChI=1S/C150H227N39O44S3/c1-17-75(8)118(143(226)162-67-114(203)182-117(74(6)7)142(225)161-64-112(201)164-77(10)149(232)188-50-29-38-106(188)125(157)208)184-126(209)76(9)165-144(227)121(80(13)193)185-131(214)92(45-47-109(154)198)170-141(224)107-39-30-51-189(107)150(233)103(58-85-35-25-20-26-36-85)179-145(228)119(78(11)191)167-99(59-87-63-158-71-163-87)134(217)172-94(55-83-31-21-18-22-32-83)124(207)90(37-27-28-49-151)168-136(219)101(61-111(156)200)176-133(216)97(56-84-33-23-19-24-34-84)175-137(220)102(62-116(205)206)177-129(212)91(44-46-108(153)197)171-147(230)122(81(14)194)186-138(221)98(57-86-40-42-88(196)43-41-86)178-146(229)120(79(12)192)183-115(204)66-160-128(211)95(53-72(2)3)173-130(213)93(48-52-236-16)169-140(223)105(70-235)181-148(231)123(82(15)195)187-139(222)104(68-190)180-132(215)96(54-73(4)5)174-135(218)100(60-110(155)199)166-113(202)65-159-127(210)89(152)69-234/h18-26,31-36,40-43,63,71-82,89-107,117-123,167,190-196,234-235H,17,27-30,37-39,44-62,64-70,151-152H2,1-16H3,(H2,153,197)(H2,154,198)(H2,155,199)(H2,156,200)(H2,157,208)(H,158,163)(H,159,210)(H,160,211)(H,161,225)(H,162,226)(H,164,201)(H,165,227)(H,166,202)(H,168,219)(H,169,223)(H,170,224)(H,171,230)(H,172,217)(H,173,213)(H,174,218)(H,175,220)(H,176,216)(H,177,212)(H,178,229)(H,179,228)(H,180,215)(H,181,231)(H,182,203)(H,183,204)(H,184,209)(H,185,214)(H,186,221)(H,187,222)(H,205,206)/t75-,76-,77-,78+,79+,80+,81+,82+,89-,90-,91-,92-,93-,94?,95-,96-,97-,98-,99?,100-,101-,102-,103-,104-,105-,106+,107+,117-,118-,119-,120-,121-,122-,123-/m0/s1

InChIKey

LHKCIEAVJUMENU-QQHJQXKHSA-N

Links

Gene (1 / 1)

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

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