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Ligand

Name[Sar4]PACAP38
Molecular formulaC204H333N63O53S
IUPAC name(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]-methylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Molecular weight4548.36
Hydrogen bond acceptor67
Hydrogen bond donor67
XlogP-17.9
SynonymsBDBM50250051
Inchi KeyAERANLTXLLTNTQ-RTJRHOEESA-N
Inchi IDInChI=1S/C204H333N63O53S/c1-19-110(12)163(262-157(280)100-267(17)200(320)149(97-159(283)284)258-194(314)150(101-268)259-169(289)125(212)94-120-98-225-104-231-120)198(318)256-146(89-115-41-21-20-22-42-115)191(311)266-164(114(16)271)199(319)257-148(96-158(281)282)190(310)261-152(103-270)193(313)253-145(93-119-60-68-124(275)69-61-119)188(308)260-151(102-269)192(312)243-135(52-39-84-228-203(221)222)180(300)251-143(91-117-56-64-122(273)65-57-117)186(306)242-133(50-37-82-226-201(217)218)176(296)237-128(45-25-32-77-207)173(293)245-138(71-73-154(214)277)182(302)246-139(74-86-321-18)171(291)233-113(15)168(288)263-160(107(6)7)195(315)247-131(48-28-35-80-210)175(295)238-130(47-27-34-79-209)177(297)252-144(92-118-58-66-123(274)67-59-118)187(307)249-141(88-106(4)5)184(304)234-111(13)166(286)232-112(14)167(287)264-161(108(8)9)197(317)255-140(87-105(2)3)170(290)230-99-156(279)235-127(44-24-31-76-206)172(292)239-134(51-38-83-227-202(219)220)179(299)250-142(90-116-54-62-121(272)63-55-116)185(305)241-129(46-26-33-78-208)174(294)244-137(70-72-153(213)276)181(301)240-136(53-40-85-229-204(223)224)183(303)265-162(109(10)11)196(316)248-132(49-29-36-81-211)178(298)254-147(95-155(215)278)189(309)236-126(165(216)285)43-23-30-75-205/h20-22,41-42,54-69,98,104-114,125-152,160-164,268-275H,19,23-40,43-53,70-97,99-103,205-212H2,1-18H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,285)(H,225,231)(H,230,290)(H,232,286)(H,233,291)(H,234,304)(H,235,279)(H,236,309)(H,237,296)(H,238,295)(H,239,292)(H,240,301)(H,241,305)(H,242,306)(H,243,312)(H,244,294)(H,245,293)(H,246,302)(H,247,315)(H,248,316)(H,249,307)(H,250,299)(H,251,300)(H,252,297)(H,253,313)(H,254,298)(H,255,317)(H,256,318)(H,257,319)(H,258,314)(H,259,289)(H,260,308)(H,261,310)(H,262,280)(H,263,288)(H,264,287)(H,265,303)(H,266,311)(H,281,282)(H,283,284)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t110-,111-,112-,113-,114+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,160-,161-,162-,163-,164-/m0/s1
PubChem CID91935835
ChEMBLCHEMBL524319
IUPHARN/A
BindingDB50250051
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
3771Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

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