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Ligand

NameCID 44404999
Molecular formulaC121H209N43O34S
IUPAC name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[(2S)-1-[[2-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
Molecular weight2842.33
Hydrogen bond acceptor40
Hydrogen bond donor40
XlogP-11.4
SynonymsN/A
Inchi KeyAGRAVHRCRALSGV-VUJJBATKSA-N
Inchi IDInChI=1S/C121H209N43O34S/c1-19-62(12)94(161-112(192)79(45-61(10)11)160-117(197)95(67(17)167)162-101(181)69(122)34-40-199-18)116(196)140-49-89(171)143-63(13)97(177)144-64(14)99(179)155-80(46-68-48-133-56-142-68)111(191)159-81(47-88(125)170)104(184)138-51-91(173)148-82(54-165)113(193)146-65(15)98(178)151-74(31-33-87(124)169)107(187)157-78(44-60(8)9)110(190)158-77(43-59(6)7)109(189)153-72(27-22-37-136-121(131)132)105(185)145-66(16)100(180)154-76(42-58(4)5)108(188)152-71(26-21-36-135-120(129)130)102(182)137-50-90(172)147-73(30-32-86(123)168)106(186)156-75(41-57(2)3)103(183)141-53-93(175)163-38-24-29-85(163)118(198)164-39-23-28-84(164)115(195)139-52-92(174)149-83(55-166)114(194)150-70(96(126)176)25-20-35-134-119(127)128/h48,56-67,69-85,94-95,165-167H,19-47,49-55,122H2,1-18H3,(H2,123,168)(H2,124,169)(H2,125,170)(H2,126,176)(H,133,142)(H,137,182)(H,138,184)(H,139,195)(H,140,196)(H,141,183)(H,143,171)(H,144,177)(H,145,185)(H,146,193)(H,147,172)(H,148,173)(H,149,174)(H,150,194)(H,151,178)(H,152,188)(H,153,189)(H,154,180)(H,155,179)(H,156,186)(H,157,187)(H,158,190)(H,159,191)(H,160,197)(H,161,192)(H,162,181)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t62-,63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,94-,95-/m0/s1
PubChem CID44404999
ChEMBLCHEMBL266409
IUPHARN/A
BindingDB50121784
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
5138Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
5137Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444

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