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Ligand

NameCID 53363629
Molecular formulaC141H207N37O37
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-(dibenzylamino)-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 weight3012.43
Hydrogen bond acceptor42
Hydrogen bond donor42
XlogP-10.4
SynonymsN/A
Inchi KeyTWTJAEFHTNZZOT-NQIGCGBXSA-N
Inchi IDInChI=1S/C141H207N37O37/c1-78(2)59-96(172-137(213)108-45-30-58-178(108)115(190)72-157-123(199)105(75-179)176-138(214)118(146)82(8)182)121(197)155-71-114(189)161-103(67-110(145)185)134(210)169-97(60-79(3)4)129(205)158-81(7)119(195)162-94(50-52-116(191)192)127(203)167-95(51-53-117(193)194)128(204)168-98(61-80(5)6)130(206)171-102(66-109(144)184)122(198)156-70-113(188)160-100(64-86-46-48-89(183)49-47-86)132(208)174-106(76-180)135(211)166-92(43-28-56-151-140(147)148)125(201)164-91(42-25-27-55-143)124(200)163-90(41-24-26-54-142)120(196)154-68-111(186)153-69-112(187)159-99(62-83-31-14-9-15-32-83)131(207)175-107(77-181)136(212)170-101(63-84-33-16-10-17-34-84)133(209)165-93(44-29-57-152-141(149)150)126(202)173-104(65-85-35-18-11-19-36-85)139(215)177(73-87-37-20-12-21-38-87)74-88-39-22-13-23-40-88/h9-23,31-40,46-49,78-82,90-108,118,179-183H,24-30,41-45,50-77,142-143,146H2,1-8H3,(H2,144,184)(H2,145,185)(H,153,186)(H,154,196)(H,155,197)(H,156,198)(H,157,199)(H,158,205)(H,159,187)(H,160,188)(H,161,189)(H,162,195)(H,163,200)(H,164,201)(H,165,209)(H,166,211)(H,167,203)(H,168,204)(H,169,210)(H,170,212)(H,171,206)(H,172,213)(H,173,202)(H,174,208)(H,175,207)(H,176,214)(H,191,192)(H,193,194)(H4,147,148,151)(H4,149,150,152)/t81-,82+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-/m0/s1
PubChem CID53363629
ChEMBLCHEMBL1802373
IUPHARN/A
BindingDB50347844
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
329387Pyroglutamylated RF-amide peptide receptorQ96P65QRFPRHomo sapiens (Human)431

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