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Ligand

NameCID 44387408
Molecular formulaC141H232N42O39
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-[[(2S,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-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 weight3139.66
Hydrogen bond acceptor45
Hydrogen bond donor46
XlogP-12.3
SynonymsN/A
Inchi KeyFQPHYZQEODPINJ-PGASVUMGSA-N
Inchi IDInChI=1S/C141H232N42O39/c1-19-73(13)110(181-116(200)77(17)160-125(209)99(63-107(193)194)169-115(199)75(15)159-117(201)84(144)59-80-38-42-82(187)43-39-80)137(221)176-97(60-79-31-22-21-23-32-79)131(215)183-112(78(18)186)138(222)177-98(62-105(147)191)130(214)179-102(67-185)134(218)173-96(61-81-40-44-83(188)45-41-81)129(213)167-89(37-30-54-157-141(153)154)120(204)166-87(34-25-27-51-143)124(208)180-109(72(11)12)135(219)175-92(55-68(3)4)118(202)158-65-106(192)162-90(46-48-103(145)189)122(206)171-95(58-71(9)10)128(212)178-101(66-184)133(217)161-76(16)114(198)164-88(36-29-53-156-140(151)152)119(203)165-86(33-24-26-50-142)121(205)170-94(57-70(7)8)127(211)172-93(56-69(5)6)126(210)168-91(47-49-104(146)190)123(207)174-100(64-108(195)196)132(216)182-111(74(14)20-2)136(220)163-85(113(148)197)35-28-52-155-139(149)150/h21-23,31-32,38-45,68-78,84-102,109-112,184-188H,19-20,24-30,33-37,46-67,142-144H2,1-18H3,(H2,145,189)(H2,146,190)(H2,147,191)(H2,148,197)(H,158,202)(H,159,201)(H,160,209)(H,161,217)(H,162,192)(H,163,220)(H,164,198)(H,165,203)(H,166,204)(H,167,213)(H,168,210)(H,169,199)(H,170,205)(H,171,206)(H,172,211)(H,173,218)(H,174,207)(H,175,219)(H,176,221)(H,177,222)(H,178,212)(H,179,214)(H,180,208)(H,181,200)(H,182,216)(H,183,215)(H,193,194)(H,195,196)(H4,149,150,155)(H4,151,152,156)(H4,153,154,157)/t73-,74-,75-,76-,77-,78+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112-/m0/s1
PubChem CID44387408
ChEMBLCHEMBL264522
IUPHARN/A
BindingDB50004981
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
84928Growth hormone-releasing hormone receptorQ02644GhrhrRattus norvegicus (Rat)464

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