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Ligand

NameCID 56683367
Molecular formulaC137H213N39O37
IUPAC name(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[di(piperidin-1-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Molecular weight2998.45
Hydrogen bond acceptor44
Hydrogen bond donor42
XlogP-11.2
SynonymsN/A
Inchi KeyMWXCWDKSEXQLBA-JKIXPXDDSA-N
Inchi IDInChI=1S/C137H213N39O37/c1-76(2)59-92(168-133(211)104-41-30-58-175(104)111(188)72-153-119(197)101(73-177)172-134(212)114(142)80(8)180)117(195)151-71-110(187)157-99(67-106(141)183)130(208)165-93(60-77(3)4)125(203)154-79(7)115(193)158-90(46-48-112(189)190)123(201)163-91(47-49-113(191)192)124(202)164-94(61-78(5)6)126(204)167-98(66-105(140)182)118(196)152-70-109(186)156-96(64-84-42-44-85(181)45-43-84)128(206)170-102(74-178)131(209)162-88(39-28-52-147-136(143)144)121(199)160-87(38-21-23-51-139)120(198)159-86(37-20-22-50-138)116(194)150-68-107(184)149-69-108(185)155-95(62-81-31-14-9-15-32-81)127(205)171-103(75-179)132(210)166-97(63-82-33-16-10-17-34-82)129(207)161-89(40-29-53-148-137(145)146)122(200)169-100(65-83-35-18-11-19-36-83)135(213)176(173-54-24-12-25-55-173)174-56-26-13-27-57-174/h9-11,14-19,31-36,42-45,76-80,86-104,114,177-181H,12-13,20-30,37-41,46-75,138-139,142H2,1-8H3,(H2,140,182)(H2,141,183)(H,149,184)(H,150,194)(H,151,195)(H,152,196)(H,153,197)(H,154,203)(H,155,185)(H,156,186)(H,157,187)(H,158,193)(H,159,198)(H,160,199)(H,161,207)(H,162,209)(H,163,201)(H,164,202)(H,165,208)(H,166,210)(H,167,204)(H,168,211)(H,169,200)(H,170,206)(H,171,205)(H,172,212)(H,189,190)(H,191,192)(H4,143,144,147)(H4,145,146,148)/t79-,80+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,114-/m0/s1
PubChem CID56683367
ChEMBLCHEMBL1802476
IUPHARN/A
BindingDB50347845
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
216277Pyroglutamylated RF-amide peptide receptorQ96P65QRFPRHomo sapiens (Human)431

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