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Ligand

NameDes-AA10-17[Cys7,21, Pro34]-NPY
Molecular formulaC158H245N47O42S3
IUPAC name(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
Molecular weight3571.17
Hydrogen bond acceptor52
Hydrogen bond donor49
XlogP-12.6
SynonymsN/A
Inchi KeyFZSUGWOSNFRDFM-QNHWOBBZSA-N
Inchi IDInChI=1S/C158H245N47O42S3/c1-13-81(7)123(148(241)194-109(70-119(161)213)137(230)189-105(64-80(5)6)139(232)200-124(82(8)14-2)149(242)201-125(85(11)208)150(243)186-102(29-20-57-175-158(169)170)153(246)204-60-23-32-117(204)145(238)184-98(28-19-56-174-157(167)168)130(223)187-103(126(162)219)66-87-36-44-92(210)45-37-87)199-140(233)107(68-89-40-48-94(212)49-41-89)191-136(229)108(69-90-72-171-78-177-90)192-132(225)97(27-18-55-173-156(165)166)182-134(227)104(63-79(3)4)188-128(221)84(10)179-141(234)111(74-206)195-143(236)113(76-248)197-135(228)106(67-88-38-46-93(211)47-39-88)190-131(224)96(26-17-54-172-155(163)164)181-127(220)83(9)178-129(222)100(52-62-250-12)183-133(226)99(50-51-121(215)216)180-120(214)73-176-144(237)115-30-21-59-203(115)154(247)114(77-249)198-138(231)110(71-122(217)218)193-146(239)118-33-24-61-205(118)152(245)101(25-15-16-53-159)185-142(235)112(75-207)196-147(240)116-31-22-58-202(116)151(244)95(160)65-86-34-42-91(209)43-35-86/h34-49,72,78-85,95-118,123-125,206-212,248-249H,13-33,50-71,73-77,159-160H2,1-12H3,(H2,161,213)(H2,162,219)(H,171,177)(H,176,237)(H,178,222)(H,179,234)(H,180,214)(H,181,220)(H,182,227)(H,183,226)(H,184,238)(H,185,235)(H,186,243)(H,187,223)(H,188,221)(H,189,230)(H,190,224)(H,191,229)(H,192,225)(H,193,239)(H,194,241)(H,195,236)(H,196,240)(H,197,228)(H,198,231)(H,199,233)(H,200,232)(H,201,242)(H,215,216)(H,217,218)(H4,163,164,172)(H4,165,166,173)(H4,167,168,174)(H4,169,170,175)/t81-,82-,83-,84-,85+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,123-,124-,125-/m0/s1
PubChem CID57340301
ChEMBLN/A
IUPHARN/A
BindingDB85811
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
91262Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381
91261Neuropeptide Y receptor type 4P50391NPY4RHomo sapiens (Human)375
555803Neuropeptide Y receptor type 5Q15761NPY5RHomo sapiens (Human)445

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