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Ligand

NameCHEMBL2369912
Molecular formulaC146H243N45O47S2
IUPAC name(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(3S,6S,9S,12S,20S)-9-(4-aminobutyl)-20-[[(2S)-1-[(2R)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[(1-aminoimidazol-4-yl)methyl]-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular weight3444.94
Hydrogen bond acceptor55
Hydrogen bond donor52
XlogP-17.7
SynonymsBDBM50024170
Inchi KeyUFHYBLIOZZHAQY-PQRPONEFSA-N
Inchi IDInChI=1S/C146H243N45O47S2/c1-67(2)46-87(177-141(234)112(72(11)12)185-138(231)101(65-240)183-143(236)115(75(15)198)188-137(230)100(63-195)182-130(223)91(50-71(9)10)173-132(225)93(53-105(151)202)175-136(229)98(61-193)180-118(211)80(149)64-239)119(212)159-56-108(205)163-81(26-17-20-40-147)121(214)170-90(49-70(7)8)129(222)181-99(62-194)135(228)168-85(36-38-104(150)201)124(217)167-86(37-39-111(208)209)125(218)172-89(48-69(5)6)128(221)176-95-55-107(204)157-42-22-19-28-83(165-131(224)92(52-78-59-189(156)66-162-78)174-127(220)88(47-68(3)4)171-122(215)82(166-133(95)226)27-18-21-41-148)123(216)179-96(51-77-32-34-79(200)35-33-77)144(237)191-45-25-31-103(191)139(232)169-84(29-23-43-158-146(154)155)126(219)187-114(74(14)197)142(235)178-94(54-106(152)203)134(227)186-113(73(13)196)140(233)161-57-109(206)164-97(60-192)120(213)160-58-110(207)184-116(76(16)199)145(238)190-44-24-30-102(190)117(153)210/h32-35,59,66-76,80-103,112-116,192-200,239-240H,17-31,36-58,60-65,147-149,156H2,1-16H3,(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,210)(H,157,204)(H,159,212)(H,160,213)(H,161,233)(H,163,205)(H,164,206)(H,165,224)(H,166,226)(H,167,217)(H,168,228)(H,169,232)(H,170,214)(H,171,215)(H,172,218)(H,173,225)(H,174,220)(H,175,229)(H,176,221)(H,177,234)(H,178,235)(H,179,216)(H,180,211)(H,181,222)(H,182,223)(H,183,236)(H,184,207)(H,185,231)(H,186,227)(H,187,219)(H,188,230)(H,208,209)(H4,154,155,158)/t73-,74-,75-,76-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102-,103-,112+,113+,114+,115+,116+/m1/s1
PubChem CID73351529
ChEMBLCHEMBL2369912
IUPHARN/A
BindingDB50024170
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
335514Calcitonin receptorP30988CALCRHomo sapiens (Human)508
335515Calcitonin receptorP32214CalcrRattus norvegicus (Rat)516

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