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Ligand

NameBDBM50046546
Molecular formulaC104H162N32O26
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Molecular weight2276.64
Hydrogen bond acceptor32
Hydrogen bond donor35
XlogP-6.3
SynonymsTyr-Pro-Ser-Lys-Pro-(D-Ala)-Arg-His-Tyr-Ile-Asn-Leu-Ile-Thr-Arg-Gln-Arg-Tyr
Inchi KeyBWQCOPNNLWVTEV-QWLCPDMRSA-N
Inchi IDInChI=1S/C104H162N32O26/c1-9-54(5)81(96(156)129-74(49-80(108)143)90(150)126-71(44-53(3)4)91(151)133-82(55(6)10-2)97(157)134-83(57(8)138)98(158)124-68(21-15-41-118-104(113)114)85(145)123-69(36-37-79(107)142)88(148)122-67(20-14-40-117-103(111)112)87(147)130-75(101(161)162)47-60-28-34-64(141)35-29-60)132-92(152)72(46-59-26-32-63(140)33-27-59)127-89(149)73(48-61-50-115-52-119-61)128-86(146)66(19-13-39-116-102(109)110)121-84(144)56(7)120-94(154)77-22-17-43-136(77)100(160)70(18-11-12-38-105)125-93(153)76(51-137)131-95(155)78-23-16-42-135(78)99(159)65(106)45-58-24-30-62(139)31-25-58/h24-35,50,52-57,65-78,81-83,137-141H,9-23,36-49,51,105-106H2,1-8H3,(H2,107,142)(H2,108,143)(H,115,119)(H,120,154)(H,121,144)(H,122,148)(H,123,145)(H,124,158)(H,125,153)(H,126,150)(H,127,149)(H,128,146)(H,129,156)(H,130,147)(H,131,155)(H,132,152)(H,133,151)(H,134,157)(H,161,162)(H4,109,110,116)(H4,111,112,117)(H4,113,114,118)/t54-,55-,56+,57+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,81-,82-,83-/m0/s1
PubChem CID91929376
ChEMBLCHEMBL414051
IUPHARN/A
BindingDB50046546
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
34642Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384
34641Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381

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