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Ligand

NameCID 44378242
Molecular formulaC114H125N25O24
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6R,12R,15S,18R,25R,28R)-18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular weight2229.41
Hydrogen bond acceptor25
Hydrogen bond donor27
XlogP3.5
SynonymsN/A
Inchi KeyXBDLBQZGAPULDS-FVZVGPKMSA-N
Inchi IDInChI=1S/C114H125N25O24/c1-60-113(161)139-39-17-30-93(139)111(159)136-91(51-96(145)122-57-97(146)126-89(49-94(115)143)108(156)132-86(45-67-53-119-78-27-14-10-23-74(67)78)106(154)134-88(48-70-56-117-59-124-70)100(148)123-58-98(147)138-99(61(2)140)112(160)125-60)110(158)133-85(44-66-52-118-77-26-13-9-22-73(66)77)105(153)129-81(40-62-18-5-3-6-19-62)101(149)127-82(41-63-20-7-4-8-21-63)104(152)135-90(50-95(116)144)109(157)130-83(42-64-31-35-71(141)36-32-64)102(150)128-84(43-65-33-37-72(142)38-34-65)103(151)131-87(46-68-54-120-79-28-15-11-24-75(68)79)107(155)137-92(114(162)163)47-69-55-121-80-29-16-12-25-76(69)80/h3-16,18-29,31-38,52-56,59-61,81-93,99,118-121,140-142H,17,30,39-51,57-58H2,1-2H3,(H2,115,143)(H2,116,144)(H,117,124)(H,122,145)(H,123,148)(H,125,160)(H,126,146)(H,127,149)(H,128,150)(H,129,153)(H,130,157)(H,131,151)(H,132,156)(H,133,158)(H,134,154)(H,135,152)(H,136,159)(H,137,155)(H,138,147)(H,162,163)/t60-,61+,81-,82-,83-,84-,85-,86-,87-,88+,89+,90-,91+,92-,93+,99+/m0/s1
PubChem CID44378242
ChEMBLCHEMBL267754
IUPHARN/A
BindingDB50289113
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
387416Endothelin receptor type BP28088EDNRBBos taurus (Bovine)441

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