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Ligand

NameBDBM50003047
Molecular formulaC108H163N35O28
IUPAC name(2S)-2-[[(2S)-2-[[(2S,5S,8R,11S,14S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-carbamimidamidobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-butan-2-yl]-11-(3-carbamimidamidopropyl)-8-[(1R)-1-hydroxyethyl]-2-methyl-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Molecular weight2399.71
Hydrogen bond acceptor34
Hydrogen bond donor41
XlogP-6.2
Synonymsc(30,34)-Ala-Arg-Tyr-Tyr-Ser-Ala-Leu-Arg-His-Tyr-Ile-Asn-Dpr-Ile-Thr-Arg-Glu-Arg-Tyr
Inchi KeyANYAVUDKSCRXKN-CJVXONMJSA-N
Inchi IDInChI=1S/C108H163N35O28/c1-11-53(5)82(99(166)136-77(48-80(110)150)98(165)143-108(10)103(171)141-83(54(6)12-2)100(167)140-84(57(9)145)101(168)130-69(18-15-40-122-106(115)116)87(154)128-70(35-36-81(151)142-108)90(157)127-68(17-14-39-121-105(113)114)89(156)137-78(102(169)170)46-61-25-33-66(149)34-26-61)139-96(163)75(45-60-23-31-65(148)32-24-60)134-95(162)76(47-62-49-119-51-124-62)135-91(158)71(37-41-123-107(117)118)129-92(159)72(42-52(3)4)131-86(153)56(8)125-97(164)79(50-144)138-94(161)74(44-59-21-29-64(147)30-22-59)133-93(160)73(43-58-19-27-63(146)28-20-58)132-88(155)67(126-85(152)55(7)109)16-13-38-120-104(111)112/h19-34,49,51-57,67-79,82-84,144-149H,11-18,35-48,50,109H2,1-10H3,(H2,110,150)(H,119,124)(H,125,164)(H,126,152)(H,127,157)(H,128,154)(H,129,159)(H,130,168)(H,131,153)(H,132,155)(H,133,160)(H,134,162)(H,135,158)(H,136,166)(H,137,156)(H,138,161)(H,139,163)(H,140,167)(H,141,171)(H,142,151)(H,143,165)(H,169,170)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)/t53-,54-,55-,56-,57+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,82-,83-,84+,108-/m0/s1
PubChem CID91928646
ChEMBLCHEMBL438211
IUPHARN/A
BindingDB50003047
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
10005Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384
10004Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381

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