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Ligand

Name[Aad3]PACAP38
Molecular formulaC205H335N63O53S
IUPAC name(5S)-6-[[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]-5-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexanoic acid
Molecular weight4562.38
Hydrogen bond acceptor67
Hydrogen bond donor68
XlogP-17.4
SynonymsBDBM50250067
Inchi KeyNYWXXTOQHGATDP-MZJKTJTBSA-N
Inchi IDInChI=1S/C205H335N63O53S/c1-18-111(12)164(264-158(281)101-231-171(291)128(50-36-55-159(282)283)239-194(314)151(102-269)261-170(290)126(213)96-121-99-226-105-233-121)200(320)259-148(91-116-41-20-19-21-42-116)193(313)268-165(115(16)272)201(321)260-150(98-160(284)285)192(312)263-153(104-271)196(316)256-147(95-120-62-70-125(276)71-63-120)190(310)262-152(103-270)195(315)246-137(53-39-86-229-204(222)223)182(302)254-145(93-118-58-66-123(274)67-59-118)188(308)245-135(51-37-84-227-202(218)219)178(298)240-130(45-24-31-79-208)175(295)248-140(73-75-155(215)278)184(304)249-141(76-88-322-17)173(293)235-114(15)169(289)265-161(108(6)7)197(317)250-133(48-27-34-82-211)177(297)241-132(47-26-33-81-210)179(299)255-146(94-119-60-68-124(275)69-61-119)189(309)252-143(90-107(4)5)186(306)236-112(13)167(287)234-113(14)168(288)266-162(109(8)9)199(319)258-142(89-106(2)3)172(292)232-100-157(280)237-129(44-23-30-78-207)174(294)242-136(52-38-85-228-203(220)221)181(301)253-144(92-117-56-64-122(273)65-57-117)187(307)244-131(46-25-32-80-209)176(296)247-139(72-74-154(214)277)183(303)243-138(54-40-87-230-205(224)225)185(305)267-163(110(10)11)198(318)251-134(49-28-35-83-212)180(300)257-149(97-156(216)279)191(311)238-127(166(217)286)43-22-29-77-206/h19-21,41-42,56-71,99,105-115,126-153,161-165,269-276H,18,22-40,43-55,72-98,100-104,206-213H2,1-17H3,(H2,214,277)(H2,215,278)(H2,216,279)(H2,217,286)(H,226,233)(H,231,291)(H,232,292)(H,234,287)(H,235,293)(H,236,306)(H,237,280)(H,238,311)(H,239,314)(H,240,298)(H,241,297)(H,242,294)(H,243,303)(H,244,307)(H,245,308)(H,246,315)(H,247,296)(H,248,295)(H,249,304)(H,250,317)(H,251,318)(H,252,309)(H,253,301)(H,254,302)(H,255,299)(H,256,316)(H,257,300)(H,258,319)(H,259,320)(H,260,321)(H,261,290)(H,262,310)(H,263,312)(H,264,281)(H,265,289)(H,266,288)(H,267,305)(H,268,313)(H,282,283)(H,284,285)(H4,218,219,227)(H4,220,221,228)(H4,222,223,229)(H4,224,225,230)/t111-,112-,113-,114-,115+,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 CID91935851
ChEMBLCHEMBL526000
IUPHARN/A
BindingDB50250067
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
235422Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

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