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Ligand

NameCHEMBL410502
Molecular formulaC163H249N48O42+
IUPAC name(3S)-4-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(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)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-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-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methylpyrrolidin-1-ium-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
Molecular weight3553.08
Hydrogen bond acceptor49
Hydrogen bond donor51
XlogP-9.1
SynonymsTyr-Pro-Ser-Lys-Pro-Ala-Asn-Pro-Gly-Ala-Arg-Tyr-Tyr-Ser-Ala-Leu-Arg-His-Tyr-Ile-Asn-Leu-Ile-Thr-Arg-Gln-Arg-Tyr
BDBM50003049
Inchi KeyBKBRMIPURHSPPU-RSTBFRGESA-O
Inchi IDInChI=1S/C163H248N48O42/c1-15-84(7)128(152(246)200-114(75-125(167)221)141(235)194-110(68-83(5)6)143(237)205-129(85(8)16-2)153(247)206-130(89(12)214)154(248)190-104(30-21-61-181-162(174)175)134(228)189-105(56-57-124(166)220)137(231)187-102(28-19-59-179-160(170)171)135(229)193-108(131(169)225)70-91-38-48-97(216)49-39-91)204-144(238)112(72-93-42-52-99(218)53-43-93)195-140(234)113(74-95-78-178-81-183-95)196-136(230)103(29-20-60-180-161(172)173)188-138(232)109(67-82(3)4)197-148(242)120-33-23-63-208(120)155(249)88(11)186-145(239)117(79-212)202-139(233)111(71-92-40-50-98(217)51-41-92)198-150(244)122(73-94-44-54-100(219)55-45-94)207(13)156(250)106(31-22-62-182-163(176)177)191-133(227)87(10)184-132(226)86(9)185-147(241)119-32-24-65-210(119)158(252)116(76-126(168)222)201-142(236)115(77-127(223)224)199-149(243)121-34-25-64-209(121)157(251)107(27-17-18-58-164)192-146(240)118(80-213)203-151(245)123-35-26-66-211(123,14)159(253)101(165)69-90-36-46-96(215)47-37-90/h36-55,78,81-89,101-123,128-130,212-214H,15-35,56-77,79-80,164-165H2,1-14H3,(H53-,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248)/p+1/t84-,85-,86-,87-,88-,89+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,128-,129-,130-,211?/m0/s1
PubChem CID91928648
ChEMBLN/A
IUPHARN/A
BindingDB50003049
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
25637Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384
25636Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381

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