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Ligand

NameCHEMBL2374459
Molecular formulaC129H214N36O37S3
IUPAC name(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
Molecular weight2957.53
Hydrogen bond acceptor44
Hydrogen bond donor42
XlogP-7.9
SynonymsN/A
Inchi KeyQSBCATALZVJLIR-ODYHOJJISA-N
Inchi IDInChI=1S/C129H214N36O37S3/c1-18-66(9)99(158-109(183)77(30-25-46-139-129(136)137)148-119(193)98(133)65(7)8)120(194)143-60-97(178)145-83(53-72-33-37-74(171)38-34-72)112(186)162-104(71(14)170)124(198)157-88(62-167)114(188)151-81(28-22-23-44-130)125(199)164-47-26-31-90(164)117(191)141-57-94(175)140-58-95(176)144-78(41-49-203-15)106(180)154-86(56-93(132)174)126(200)165-48-27-32-91(165)118(192)142-59-96(177)146-85(55-92(131)173)110(184)156-87(61-166)115(189)153-84(54-73-35-39-75(172)40-36-73)113(187)163-103(70(13)169)123(197)150-80(43-51-205-17)108(182)155-89(63-168)116(190)159-101(68(11)20-3)122(196)160-100(67(10)19-2)121(195)149-76(29-24-45-138-128(134)135)105(179)147-79(42-50-204-16)107(181)152-82(52-64(5)6)111(185)161-102(127(201)202)69(12)21-4/h33-40,64-71,76-91,98-104,166-172H,18-32,41-63,130,133H2,1-17H3,(H2,131,173)(H2,132,174)(H,140,175)(H,141,191)(H,142,192)(H,143,194)(H,144,176)(H,145,178)(H,146,177)(H,147,179)(H,148,193)(H,149,195)(H,150,197)(H,151,188)(H,152,181)(H,153,189)(H,154,180)(H,155,182)(H,156,184)(H,157,198)(H,158,183)(H,159,190)(H,160,196)(H,161,185)(H,162,186)(H,163,187)(H,201,202)(H4,134,135,138)(H4,136,137,139)/t66-,67-,68-,69-,70+,71+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,98-,99-,100-,101-,102-,103-,104-/m0/s1
PubChem CID73351874
ChEMBLCHEMBL2374459
IUPHARN/A
BindingDBN/A
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
543702G-protein coupled receptor MthO97148mthDrosophila melanogaster (Fruit fly)514

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