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Ligand

NameBDBM50289116
Molecular formulaC103H115N23O23
IUPAC name(2S)-2-[[(2R)-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-5-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)propanoic acid
Molecular weight2043.19
Hydrogen bond acceptor24
Hydrogen bond donor25
XlogP2.0
SynonymsN/A
Inchi KeyXIIPOLLCNQAOCP-FJRIBOKCSA-N
Inchi IDInChI=1S/C103H115N23O23/c1-54-102(147)126-35-15-26-83(126)100(145)123-81(46-86(132)110-51-87(133)114-79(44-84(104)130)97(142)119-77(41-61-48-108-70-24-13-10-21-67(61)70)96(141)121-78(43-63-50-106-53-112-63)90(135)111-52-88(134)125-89(55(2)127)101(146)113-54)99(144)120-76(40-60-47-107-69-23-12-9-20-66(60)69)95(140)117-72(36-56-16-5-3-6-17-56)91(136)115-73(37-57-18-7-4-8-19-57)93(138)122-80(45-85(105)131)98(143)118-74(38-58-27-31-64(128)32-28-58)92(137)116-75(39-59-29-33-65(129)34-30-59)94(139)124-82(103(148)149)42-62-49-109-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,47-50,53-55,72-83,89,107-109,127-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,131)(H,106,112)(H,110,132)(H,111,135)(H,113,146)(H,114,133)(H,115,136)(H,116,137)(H,117,140)(H,118,143)(H,119,142)(H,120,144)(H,121,141)(H,122,138)(H,123,145)(H,124,139)(H,125,134)(H,148,149)/t54-,55+,72-,73-,74-,75+,76-,77-,78+,79+,80-,81+,82-,83+,89+/m0/s1
PubChem CID77282228
ChEMBLCHEMBL441573
IUPHARN/A
BindingDB50289116
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
392612Endothelin receptor type BP28088EDNRBBos taurus (Bovine)441
392611Endothelin-1 receptorP21450EDNRABos taurus (Bovine)427

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