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Ligand

NameCHEMBL3301648
Molecular formulaC148H240N42O43S
IUPAC name(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(3S,6R,9R,18S)-18-carbamoyl-3-(hydroxymethyl)-6-(2-methylsulfanylethyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
Molecular weight3327.86
Hydrogen bond acceptor49
Hydrogen bond donor48
XlogP-13.1
SynonymsN/A
Inchi KeyAIVGILKORKCADD-LUJAMZQNSA-N
Inchi IDInChI=1S/C148H240N42O43S/c1-18-77(12)117(189-122(209)80(15)165-133(220)104(66-114(202)203)176-121(208)78(13)164-123(210)87(151)62-83-37-41-85(195)42-38-83)145(232)183-102(63-82-30-20-19-21-31-82)140(227)190-118(81(16)194)146(233)184-103(65-111(154)199)138(225)187-108(71-193)143(230)180-101(64-84-39-43-86(196)44-40-84)137(224)172-92(36-29-56-162-148(158)159)126(213)171-90(34-23-26-53-150)132(219)188-116(76(10)11)144(231)182-97(58-72(2)3)124(211)163-68-113(201)167-93(45-48-109(152)197)128(215)178-100(61-75(8)9)136(223)186-106(69-191)141(228)166-79(14)120(207)169-91(35-28-55-161-147(156)157)125(212)170-89(33-22-25-52-149)127(214)177-99(60-74(6)7)135(222)179-98(59-73(4)5)134(221)173-94(46-49-110(153)198)130(217)181-105(67-115(204)205)139(226)174-95-47-50-112(200)160-54-27-24-32-88(119(155)206)168-142(229)107(70-192)185-131(218)96(51-57-234-17)175-129(95)216/h19-21,30-31,37-44,72-81,87-108,116-118,191-196H,18,22-29,32-36,45-71,149-151H2,1-17H3,(H2,152,197)(H2,153,198)(H2,154,199)(H2,155,206)(H,160,200)(H,163,211)(H,164,210)(H,165,220)(H,166,228)(H,167,201)(H,168,229)(H,169,207)(H,170,212)(H,171,213)(H,172,224)(H,173,221)(H,174,226)(H,175,216)(H,176,208)(H,177,214)(H,178,215)(H,179,222)(H,180,230)(H,181,217)(H,182,231)(H,183,232)(H,184,233)(H,185,218)(H,186,223)(H,187,225)(H,188,219)(H,189,209)(H,190,227)(H,202,203)(H,204,205)(H4,156,157,161)(H4,158,159,162)/t77-,78-,79-,80-,81+,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,116-,117-,118-/m0/s1
PubChem CID90683481
ChEMBLCHEMBL3301648
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
6551Growth hormone-releasing hormone receptorQ02644GhrhrRattus norvegicus (Rat)464

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