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Ligand

NameBDBM50043324
Molecular formulaC111H165N25O30S5
IUPAC name(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(1S,4S,7R,10S,13R,16S,19R,22S,25S,28S,31S,36R,39S,42R,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular weight2489.99
Hydrogen bond acceptor38
Hydrogen bond donor31
XlogP-1.5
Synonymsc(Cys-Ser-c(Cys-Ser-Ser-Leu-Met-Asp-Lys-Gln-Cys)-Val-Tyr-Phe-Cys)-His-Leu-Leu-Ile-Ile-Trp
Inchi KeyQRLGFIZARXASGQ-RLODRQSLSA-N
Inchi IDInChI=1S/C111H165N25O30S5/c1-14-59(11)89(109(163)127-79(111(165)166)42-63-45-115-68-26-20-19-25-66(63)68)136-110(164)90(60(12)15-2)135-101(155)74(39-57(7)8)121-96(150)73(38-56(5)6)120-99(153)77(43-64-46-114-54-116-64)124-105(159)83-51-169-168-50-67(113)91(145)128-80(47-137)104(158)133-84-52-170-171-53-85(107(161)134-88(58(9)10)108(162)126-76(41-62-28-30-65(140)31-29-62)97(151)123-75(98(152)132-83)40-61-23-17-16-18-24-61)131-93(147)70(32-33-86(141)142)118-92(146)69(27-21-22-35-112)117-100(154)78(44-87(143)144)125-94(148)71(34-36-167-13)119-95(149)72(37-55(3)4)122-102(156)81(48-138)129-103(157)82(49-139)130-106(84)160/h16-20,23-26,28-31,45-46,54-60,67,69-85,88-90,115,137-140H,14-15,21-22,27,32-44,47-53,112-113H2,1-13H3,(H,114,116)(H,117,154)(H,118,146)(H,119,149)(H,120,153)(H,121,150)(H,122,156)(H,123,151)(H,124,159)(H,125,148)(H,126,162)(H,127,163)(H,128,145)(H,129,157)(H,130,160)(H,131,147)(H,132,152)(H,133,158)(H,134,161)(H,135,155)(H,136,164)(H,141,142)(H,143,144)(H,165,166)/t59-,60-,67+,69+,70-,71+,72-,73-,74-,75-,76+,77-,78-,79-,80-,81+,82-,83-,84+,85+,88-,89-,90-/m0/s1
PubChem CID77068538
ChEMBLCHEMBL411171
IUPHARN/A
BindingDB50043324
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
285142Endothelin receptor type BP28088EDNRBBos taurus (Bovine)441
285143Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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