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Ligand

NameCID 44283143
Molecular formulaC108H172N34O22S2
IUPAC name(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2R)-3-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular weight2362.9
Hydrogen bond acceptor32
Hydrogen bond donor32
XlogP-3.6
SynonymsN/A
Inchi KeyLUFYXHLIXORPDM-NQONCEBISA-N
Inchi IDInChI=1S/C108H172N34O22S2/c1-9-59(7)87(111)101(161)137-79(51-85(109)147)103(163)141-43-15-21-83(141)99(159)139-81(97(157)135-77(49-63-27-35-69(145)36-28-63)95(155)131-71(19-13-41-125-107(119)120)91(151)133-75(45-57(3)4)93(153)129-65(17-11-39-123-105(115)116)53-127-73(89(113)149)47-61-23-31-67(143)32-24-61)55-165-166-56-82(140-100(160)84-22-16-44-142(84)104(164)80(52-86(110)148)138-102(162)88(112)60(8)10-2)98(158)136-78(50-64-29-37-70(146)38-30-64)96(156)132-72(20-14-42-126-108(121)122)92(152)134-76(46-58(5)6)94(154)130-66(18-12-40-124-106(117)118)54-128-74(90(114)150)48-62-25-33-68(144)34-26-62/h23-38,57-60,65-66,71-84,87-88,127-128,143-146H,9-22,39-56,111-112H2,1-8H3,(H2,109,147)(H2,110,148)(H2,113,149)(H2,114,150)(H,129,153)(H,130,154)(H,131,155)(H,132,156)(H,133,151)(H,134,152)(H,135,157)(H,136,158)(H,137,161)(H,138,162)(H,139,159)(H,140,160)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-,84-,87-,88-/m0/s1
PubChem CID44283143
ChEMBLCHEMBL413455
IUPHARN/A
BindingDB50099201
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
196547Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384
196545Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381
196546Neuropeptide Y receptor type 4P50391NPY4RHomo sapiens (Human)375
196548Neuropeptide Y receptor type 5Q15761NPY5RHomo sapiens (Human)445

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