Tan Lab | DSigDB

Gene Set: D4 : TTD - WVTHRLAGLLSRSGGVVKNNFVPTNVGSKAF-NH2

Collection

D4 : TTD

Chemical Name

WVTHRLAGLLSRSGGVVKNNFVPTNVGSKAF-NH2 ( From PubChem : CHEMBL500283 )

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
3311.8 g/mol	49	83	2.7153	False(1/4)

Structure

InChI

InChI=1S/C150H240N46O39/c1-72(2)52-96(173-112(206)66-167-123(210)80(17)171-131(218)97(53-73(3)4)180-129(216)93(44-33-49-163-149(158)159)175-134(221)100(58-87-63-162-71-170-87)185-147(234)121(83(20)201)195-145(232)118(78(13)14)190-125(212)89(153)57-86-62-165-90-41-28-27-40-88(86)90)132(219)181-98(54-74(5)6)133(220)188-106(70-199)140(227)177-94(45-34-50-164-150(160)161)130(217)187-104(68-197)126(213)168-64-111(205)166-65-114(208)189-116(76(9)10)144(231)192-117(77(11)12)143(230)178-92(43-30-32-48-152)128(215)183-101(59-108(154)202)136(223)184-102(60-109(155)203)135(222)182-99(56-85-38-25-22-26-39-85)137(224)193-119(79(15)16)148(235)196-51-35-46-107(196)141(228)194-120(82(19)200)146(233)186-103(61-110(156)204)138(225)191-115(75(7)8)142(229)169-67-113(207)174-105(69-198)139(226)176-91(42-29-31-47-151)127(214)172-81(18)124(211)179-95(122(157)209)55-84-36-23-21-24-37-84/h21-28,36-41,62-63,71-83,89,91-107,115-121,165,197-201H,29-35,42-61,64-70,151-153H2,1-20H3,(H2,154,202)(H2,155,203)(H2,156,204)(H2,157,209)(H,162,170)(H,166,205)(H,167,210)(H,168,213)(H,169,229)(H,171,218)(H,172,214)(H,173,206)(H,174,207)(H,175,221)(H,176,226)(H,177,227)(H,178,230)(H,179,211)(H,180,216)(H,181,219)(H,182,222)(H,183,215)(H,184,223)(H,185,234)(H,186,233)(H,187,217)(H,188,220)(H,189,208)(H,190,212)(H,191,225)(H,192,231)(H,193,224)(H,194,228)(H,195,232)(H4,158,159,163)(H4,160,161,164)/t80-,81-,82+,83+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,115-,116-,117-,118-,119-,120-,121-/m0/s1

InChIKey

KABRZBKCOKQUKE-CFPQMTSYSA-N

Links

Gene (1 / 1)

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Source	Type	Unit	Value	Gene	PMID	Assay	Other
TTD	Inhibitor			CALCA			Clinical trial target

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