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Ligand

NameCID 44405017
Molecular formulaC128H211N45O35S
IUPAC name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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 weight2972.44
Hydrogen bond acceptor41
Hydrogen bond donor42
XlogP-12.2
SynonymsN/A
Inchi KeyAACMUARQDPOIFF-JXHOBYDLSA-N
Inchi IDInChI=1S/C128H211N45O35S/c1-16-65(10)101(170-119(202)84(47-64(8)9)169-124(207)102(69(14)176)171-107(190)73(129)37-43-209-15)123(206)149-53-96(181)152-66(11)104(187)153-67(12)106(189)163-86(49-71-52-141-60-151-71)118(201)168-87(50-95(133)180)110(193)147-55-98(183)156-88(58-174)120(203)154-68(13)105(188)159-79(32-35-93(131)178)113(196)165-83(46-63(6)7)116(199)166-82(45-62(4)5)115(198)161-77(28-21-40-144-128(139)140)111(194)162-80(33-36-94(132)179)114(197)167-85(48-70-51-145-74-25-18-17-24-72(70)74)117(200)160-76(27-20-39-143-127(137)138)108(191)146-54-97(182)155-78(31-34-92(130)177)112(195)164-81(44-61(2)3)109(192)150-57-100(185)172-41-23-30-91(172)125(208)173-42-22-29-90(173)122(205)148-56-99(184)157-89(59-175)121(204)158-75(103(134)186)26-19-38-142-126(135)136/h17-18,24-25,51-52,60-69,73,75-91,101-102,145,174-176H,16,19-23,26-50,53-59,129H2,1-15H3,(H2,130,177)(H2,131,178)(H2,132,179)(H2,133,180)(H2,134,186)(H,141,151)(H,146,191)(H,147,193)(H,148,205)(H,149,206)(H,150,192)(H,152,181)(H,153,187)(H,154,203)(H,155,182)(H,156,183)(H,157,184)(H,158,204)(H,159,188)(H,160,200)(H,161,198)(H,162,194)(H,163,189)(H,164,195)(H,165,196)(H,166,199)(H,167,197)(H,168,201)(H,169,207)(H,170,202)(H,171,190)(H4,135,136,142)(H4,137,138,143)(H4,139,140,144)/t65-,66-,67-,68-,69+,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,101-,102-/m0/s1
PubChem CID44405017
ChEMBLCHEMBL437149
IUPHARN/A
BindingDB50121817
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
57Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
56Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444

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