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Ligand

NameBDBM50441961
Molecular formulaC75H124N26O17
IUPAC name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S,2R)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]cyclobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]butanediamide
Molecular weight1661.98
Hydrogen bond acceptor21
Hydrogen bond donor25
XlogP-3.7
SynonymsN/A
Inchi KeyHFEQQGRFKOONEQ-GVHBCULVSA-N
Inchi IDInChI=1S/C75H124N26O17/c1-8-10-15-49(94-67(114)56(37-57(76)106)99-70(117)58(39(5)9-2)100-69(116)55(36-43-22-26-45(105)27-23-43)98-66(113)51(18-13-32-88-74(82)83)93-62(109)48(90-41(7)103)16-11-30-86-72(78)79)65(112)97-54(34-38(3)4)68(115)101-59(40(6)102)71(118)95-52(19-14-33-89-75(84)85)63(110)91-47-29-28-46(47)61(108)92-50(17-12-31-87-73(80)81)64(111)96-53(60(77)107)35-42-20-24-44(104)25-21-42/h20-27,38-40,46-56,58-59,102,104-105H,8-19,28-37H2,1-7H3,(H2,76,106)(H2,77,107)(H,90,103)(H,91,110)(H,92,108)(H,93,109)(H,94,114)(H,95,118)(H,96,111)(H,97,112)(H,98,113)(H,99,117)(H,100,116)(H,101,115)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t39-,40+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,58-,59-/m0/s1
PubChem CID91898570
ChEMBLCHEMBL2440196
IUPHARN/A
BindingDB50441961
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
113380Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384
113379Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381
113378Neuropeptide Y receptor type 4P50391NPY4RHomo sapiens (Human)375
113377Neuropeptide Y receptor type 5Q15761NPY5RHomo sapiens (Human)445

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