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Ligand

NameAc-PACAP38
Molecular formulaC205H333N63O54S
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(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-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
Molecular weight4576.37
Hydrogen bond acceptor67
Hydrogen bond donor68
XlogP-17.9
SynonymsBDBM50250059
Inchi KeyPSBCOMQQWNPGIP-DDLFFMMISA-N
Inchi IDInChI=1S/C205H333N63O54S/c1-19-110(12)164(264-158(282)100-231-171(292)149(96-159(283)284)257-196(317)153(103-271)262-190(311)147(236-115(17)273)94-121-98-225-104-232-121)200(321)259-146(89-116-41-21-20-22-42-116)193(314)268-165(114(16)272)201(322)260-150(97-160(285)286)192(313)263-152(102-270)195(316)255-145(93-120-60-68-125(277)69-61-120)189(310)261-151(101-269)194(315)245-135(52-39-84-228-204(221)222)181(302)253-143(91-118-56-64-123(275)65-57-118)187(308)244-133(50-37-82-226-202(217)218)177(298)239-128(45-25-32-77-208)174(295)247-138(71-73-155(214)279)183(304)248-139(74-86-323-18)172(293)234-113(15)169(290)265-161(107(6)7)197(318)249-131(48-28-35-80-211)176(297)240-130(47-27-34-79-210)178(299)254-144(92-119-58-66-124(276)67-59-119)188(309)251-141(88-106(4)5)185(306)235-111(13)167(288)233-112(14)168(289)266-162(108(8)9)199(320)258-140(87-105(2)3)170(291)230-99-157(281)237-127(44-24-31-76-207)173(294)241-134(51-38-83-227-203(219)220)180(301)252-142(90-117-54-62-122(274)63-55-117)186(307)243-129(46-26-33-78-209)175(296)246-137(70-72-154(213)278)182(303)242-136(53-40-85-229-205(223)224)184(305)267-163(109(10)11)198(319)250-132(49-29-36-81-212)179(300)256-148(95-156(215)280)191(312)238-126(166(216)287)43-23-30-75-206/h20-22,41-42,54-69,98,104-114,126-153,161-165,269-272,274-277H,19,23-40,43-53,70-97,99-103,206-212H2,1-18H3,(H2,213,278)(H2,214,279)(H2,215,280)(H2,216,287)(H,225,232)(H,230,291)(H,231,292)(H,233,288)(H,234,293)(H,235,306)(H,236,273)(H,237,281)(H,238,312)(H,239,298)(H,240,297)(H,241,294)(H,242,303)(H,243,307)(H,244,308)(H,245,315)(H,246,296)(H,247,295)(H,248,304)(H,249,318)(H,250,319)(H,251,309)(H,252,301)(H,253,302)(H,254,299)(H,255,316)(H,256,300)(H,257,317)(H,258,320)(H,259,321)(H,260,322)(H,261,310)(H,262,311)(H,263,313)(H,264,282)(H,265,290)(H,266,289)(H,267,305)(H,268,314)(H,283,284)(H,285,286)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t110-,111-,112-,113-,114+,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-,153-,161-,162-,163-,164-,165-/m0/s1
PubChem CID91935843
ChEMBLCHEMBL530563
IUPHARN/A
BindingDB50250059
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
267421Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

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