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Ligand

NameCID 73351118
Molecular formulaC184H287N53O53S2
IUPAC name(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Molecular weight4153.76
Hydrogen bond acceptor61
Hydrogen bond donor58
XlogP-13.6
SynonymsN/A
Inchi KeyAMGVRRIOIXRWBL-YOGANYHLSA-N
Inchi IDInChI=1S/C184H287N53O53S2/c1-20-92(10)144(174(284)218-116(33-24-68-202-184(197)198)177(287)235-71-27-36-130(235)169(279)215-110(32-23-67-201-183(195)196)158(268)228-133(186)82-103-45-53-107(243)54-46-103)230-166(276)120(78-90(6)7)220-157(267)115(64-75-292-19)214-163(273)124(84-137(190)247)226-175(285)145(98(16)238)231-167(277)122(80-101-41-49-105(241)50-42-101)223-153(263)109(31-22-66-200-182(193)194)210-152(262)108(30-21-65-199-181(191)192)211-161(271)118(76-88(2)3)221-165(275)126(86-142(255)256)219-149(259)95(13)204-147(257)94(12)206-159(269)121(79-100-39-47-104(240)48-40-100)222-156(266)111(55-59-134(187)244)209-148(258)96(14)205-151(261)114(63-74-291-18)213-154(264)112(56-60-135(188)245)212-155(265)113(57-61-139(249)250)216-170(280)131-37-29-73-237(131)180(290)146(99(17)239)232-150(260)97(15)207-160(270)123(83-136(189)246)224-164(274)125(85-141(253)254)208-138(248)87-203-168(278)128-34-25-70-234(128)179(289)127(81-102-43-51-106(242)52-44-102)227-173(283)143(91(8)9)229-172(282)132-38-28-72-236(132)178(288)117(58-62-140(251)252)217-162(272)119(77-89(4)5)225-171(281)129-35-26-69-233(129)176(286)93(11)185/h39-54,88-99,108-133,143-146,238-243H,20-38,55-87,185-186H2,1-19H3,(H2,187,244)(H2,188,245)(H2,189,246)(H2,190,247)(H,203,278)(H,204,257)(H,205,261)(H,206,269)(H,207,270)(H,208,248)(H,209,258)(H,210,262)(H,211,271)(H,212,265)(H,213,264)(H,214,273)(H,215,279)(H,216,280)(H,217,272)(H,218,284)(H,219,259)(H,220,267)(H,221,275)(H,222,266)(H,223,263)(H,224,274)(H,225,281)(H,226,285)(H,227,283)(H,228,268)(H,229,282)(H,230,276)(H,231,277)(H,232,260)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,191,192,199)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)/t92-,93-,94-,95-,96-,97-,98+,99+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,143-,144-,145-,146-/m0/s1
PubChem CID73351118
ChEMBLCHEMBL2440192
IUPHARN/A
BindingDB50441965
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
8873Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384
8874Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381
8872Neuropeptide Y receptor type 4P50391NPY4RHomo sapiens (Human)375
8871Neuropeptide Y receptor type 5Q15761NPY5RHomo sapiens (Human)445

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