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Ligand

NameCHEMBL591971
Molecular formulaC57H90N16O13
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Molecular weight1207.45
Hydrogen bond acceptor16
Hydrogen bond donor16
XlogP-2.2
SynonymsBDBM50309855
(3S,6S,9S,12S,15S,18S)-1-((S)-1-((S)-4-amino-2-((2S,3S)-2-amino-3-methylpentanamido)-4-oxobutanoyl)pyrrolidin-2-yl)-3-sec-butyl-9,15-bis(3-guanidinopropyl)-6,18-bis(4-hydroxybenzyl)-12-isobutyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic
Inchi KeyLUFFKVJCMJDOBT-ZXCMXKESSA-N
Inchi IDInChI=1S/C57H90N16O13/c1-7-31(5)45(59)52(82)70-41(29-44(58)76)54(84)73-25-11-14-43(73)51(81)72-46(32(6)8-2)53(83)69-40(27-33-15-19-35(74)20-16-33)50(80)67-37(12-9-23-64-56(60)61)47(77)68-39(26-30(3)4)49(79)66-38(13-10-24-65-57(62)63)48(78)71-42(55(85)86)28-34-17-21-36(75)22-18-34/h15-22,30-32,37-43,45-46,74-75H,7-14,23-29,59H2,1-6H3,(H2,58,76)(H,66,79)(H,67,80)(H,68,77)(H,69,83)(H,70,82)(H,71,78)(H,72,81)(H,85,86)(H4,60,61,64)(H4,62,63,65)/t31-,32-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1
PubChem CID46231125
ChEMBLCHEMBL591971
IUPHARN/A
BindingDB50309855
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
196528Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384
196526Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381
196527Neuropeptide Y receptor type 4P50391NPY4RHomo sapiens (Human)375

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