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Ligand

Name[Ala4]PACAP38
Molecular formulaC204H333N63O53S
IUPAC name(3S)-4-[[(2S)-1-[[(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]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight4548.36
Hydrogen bond acceptor67
Hydrogen bond donor68
XlogP-17.7
SynonymsBDBM50250027
Inchi KeyNBXGUAPWBQULCO-UZNCRLKHSA-N
Inchi IDInChI=1S/C204H333N63O53S/c1-19-109(12)162(266-168(288)113(16)235-185(305)148(96-157(280)281)256-194(314)150(100-268)260-169(289)125(212)94-120-98-225-103-231-120)199(319)258-146(89-115-41-21-20-22-42-115)192(312)267-163(114(17)271)200(320)259-149(97-158(282)283)191(311)262-152(102-270)195(315)254-145(93-119-60-68-124(275)69-61-119)189(309)261-151(101-269)193(313)244-135(52-39-84-228-203(221)222)180(300)252-143(91-117-56-64-122(273)65-57-117)187(307)243-133(50-37-82-226-201(217)218)176(296)238-128(45-25-32-77-207)173(293)246-138(71-73-154(214)277)182(302)247-139(74-86-321-18)171(291)233-112(15)167(287)263-159(106(6)7)196(316)248-131(48-28-35-80-210)175(295)239-130(47-27-34-79-209)177(297)253-144(92-118-58-66-123(274)67-59-118)188(308)250-141(88-105(4)5)184(304)234-110(13)165(285)232-111(14)166(286)264-160(107(8)9)198(318)257-140(87-104(2)3)170(290)230-99-156(279)236-127(44-24-31-76-206)172(292)240-134(51-38-83-227-202(219)220)179(299)251-142(90-116-54-62-121(272)63-55-116)186(306)242-129(46-26-33-78-208)174(294)245-137(70-72-153(213)276)181(301)241-136(53-40-85-229-204(223)224)183(303)265-161(108(10)11)197(317)249-132(49-29-36-81-211)178(298)255-147(95-155(215)278)190(310)237-126(164(216)284)43-23-30-75-205/h20-22,41-42,54-69,98,103-114,125-152,159-163,268-275H,19,23-40,43-53,70-97,99-102,205-212H2,1-18H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,284)(H,225,231)(H,230,290)(H,232,285)(H,233,291)(H,234,304)(H,235,305)(H,236,279)(H,237,310)(H,238,296)(H,239,295)(H,240,292)(H,241,301)(H,242,306)(H,243,307)(H,244,313)(H,245,294)(H,246,293)(H,247,302)(H,248,316)(H,249,317)(H,250,308)(H,251,299)(H,252,300)(H,253,297)(H,254,315)(H,255,298)(H,256,314)(H,257,318)(H,258,319)(H,259,320)(H,260,289)(H,261,309)(H,262,311)(H,263,287)(H,264,286)(H,265,303)(H,266,288)(H,267,312)(H,280,281)(H,282,283)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t109-,110-,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-,159-,160-,161-,162-,163-/m0/s1
PubChem CID91935811
ChEMBLCHEMBL525091
IUPHARN/A
BindingDB50250027
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
219532Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

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