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Ligand

Name[Bip6]PACAP38
Molecular formulaC209H335N63O53S
IUPAC name(3S)-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-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight4610.43
Hydrogen bond acceptor67
Hydrogen bond donor68
XlogP-16.5
SynonymsBDBM50250075
Inchi KeyIVEZBZWVJVSRQH-KFDXFRSDSA-N
Inchi IDInChI=1S/C209H335N63O53S/c1-18-113(12)168(268-162(285)103-236-176(296)153(99-163(286)287)261-199(319)155(104-273)265-174(294)130(217)97-125-101-230-107-237-125)204(324)263-151(92-118-53-63-124(64-54-118)123-40-20-19-21-41-123)197(317)272-169(117(16)276)205(325)264-154(100-164(288)289)196(316)267-157(106-275)200(320)259-150(96-122-61-71-129(280)72-62-122)194(314)266-156(105-274)198(318)249-140(51-38-87-233-208(226)227)186(306)257-148(94-120-57-67-127(278)68-58-120)192(312)248-138(49-36-85-231-206(222)223)182(302)243-133(44-24-31-80-212)179(299)251-143(74-76-159(219)282)188(308)252-144(77-89-326-17)177(297)239-116(15)173(293)269-165(110(6)7)201(321)253-136(47-27-34-83-215)181(301)244-135(46-26-33-82-214)183(303)258-149(95-121-59-69-128(279)70-60-121)193(313)255-146(91-109(4)5)190(310)240-114(13)171(291)238-115(14)172(292)270-166(111(8)9)203(323)262-145(90-108(2)3)175(295)235-102-161(284)241-132(43-23-30-79-211)178(298)245-139(50-37-86-232-207(224)225)185(305)256-147(93-119-55-65-126(277)66-56-119)191(311)247-134(45-25-32-81-213)180(300)250-142(73-75-158(218)281)187(307)246-141(52-39-88-234-209(228)229)189(309)271-167(112(10)11)202(322)254-137(48-28-35-84-216)184(304)260-152(98-160(220)283)195(315)242-131(170(221)290)42-22-29-78-210/h19-21,40-41,53-72,101,107-117,130-157,165-169,273-280H,18,22-39,42-52,73-100,102-106,210-217H2,1-17H3,(H2,218,281)(H2,219,282)(H2,220,283)(H2,221,290)(H,230,237)(H,235,295)(H,236,296)(H,238,291)(H,239,297)(H,240,310)(H,241,284)(H,242,315)(H,243,302)(H,244,301)(H,245,298)(H,246,307)(H,247,311)(H,248,312)(H,249,318)(H,250,300)(H,251,299)(H,252,308)(H,253,321)(H,254,322)(H,255,313)(H,256,305)(H,257,306)(H,258,303)(H,259,320)(H,260,304)(H,261,319)(H,262,323)(H,263,324)(H,264,325)(H,265,294)(H,266,314)(H,267,316)(H,268,285)(H,269,293)(H,270,292)(H,271,309)(H,272,317)(H,286,287)(H,288,289)(H4,222,223,231)(H4,224,225,232)(H4,226,227,233)(H4,228,229,234)/t113-,114-,115-,116-,117+,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,165-,166-,167-,168-,169-/m0/s1
PubChem CID91935859
ChEMBLCHEMBL526315
IUPHARN/A
BindingDB50250075
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
142592Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

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