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Ligand

NameBDBM50004983
Molecular formulaC143H236N40O38S
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-[[10-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-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-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,10-dioxodecyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-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 weight3155.76
Hydrogen bond acceptor45
Hydrogen bond donor47
XlogP-8.5
SynonymsN/A
Inchi KeyBUGHADOBNYFAMI-ZSXTUVMOSA-N
Inchi IDInChI=1S/C143H236N40O38S/c1-18-77(11)113(181-119(200)81(15)162-128(209)103(68-110(193)194)170-118(199)80(14)161-120(201)89(146)64-84-44-48-86(187)49-45-84)139(220)176-101(65-83-35-24-23-25-36-83)133(214)183-115(82(16)186)140(221)177-102(67-108(148)191)132(213)179-106(72-185)136(217)173-100(66-85-46-50-87(188)51-47-85)131(212)167-94(42-34-59-158-143(154)155)123(204)166-92(39-29-31-56-145)127(208)180-112(76(9)10)137(218)175-97(61-73(3)4)121(202)159-70-88(189)37-26-21-20-22-27-43-109(192)160-79(13)117(198)164-93(41-33-58-157-142(152)153)122(203)165-91(38-28-30-55-144)124(205)171-99(63-75(7)8)130(211)172-98(62-74(5)6)129(210)168-95(52-53-107(147)190)125(206)174-104(69-111(195)196)134(215)182-114(78(12)19-2)138(219)169-96(54-60-222-17)126(207)178-105(71-184)135(216)163-90(116(149)197)40-32-57-156-141(150)151/h23-25,35-36,44-51,73-82,89-106,112-115,184-188H,18-22,26-34,37-43,52-72,144-146H2,1-17H3,(H2,147,190)(H2,148,191)(H2,149,197)(H,159,202)(H,160,192)(H,161,201)(H,162,209)(H,163,216)(H,164,198)(H,165,203)(H,166,204)(H,167,212)(H,168,210)(H,169,219)(H,170,199)(H,171,205)(H,172,211)(H,173,217)(H,174,206)(H,175,218)(H,176,220)(H,177,221)(H,178,207)(H,179,213)(H,180,208)(H,181,200)(H,182,215)(H,183,214)(H,193,194)(H,195,196)(H4,150,151,156)(H4,152,153,157)(H4,154,155,158)/t77-,78-,79-,80-,81-,82+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,112-,113-,114-,115-/m0/s1
PubChem CID91928706
ChEMBLCHEMBL439298
IUPHARN/A
BindingDB50004983
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
32999Growth hormone-releasing hormone receptorQ02644GhrhrRattus norvegicus (Rat)464

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