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Ligand

NameBDBM50368774
Molecular formulaC109H161N25O31S5
IUPAC name(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-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]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular weight2477.93
Hydrogen bond acceptor39
Hydrogen bond donor32
XlogP-3.4
SynonymsN/A
Inchi KeyZMJWLZSSDDQJDP-BDPFHAEJSA-N
Inchi IDInChI=1S/C109H161N25O31S5/c1-13-56(9)86(106(161)124-76(109(164)165)40-61-43-113-66-25-19-18-24-64(61)66)132-107(162)87(57(10)14-2)133-108(163)88(58(11)138)134-98(153)71(37-54(5)6)118-96(151)74(41-62-44-112-52-114-62)121-102(157)80-49-168-167-48-65(111)89(144)125-77(45-135)101(156)130-81-50-169-170-51-82(104(159)131-85(55(7)8)105(160)123-73(39-60-27-29-63(139)30-28-60)94(149)120-72(95(150)129-80)38-59-22-16-15-17-23-59)128-91(146)68(31-32-83(140)141)116-90(145)67(26-20-21-34-110)115-97(152)75(42-84(142)143)122-92(147)69(33-35-166-12)117-93(148)70(36-53(3)4)119-99(154)78(46-136)126-100(155)79(47-137)127-103(81)158/h15-19,22-25,27-30,43-44,52-58,65,67-82,85-88,113,135-139H,13-14,20-21,26,31-42,45-51,110-111H2,1-12H3,(H,112,114)(H,115,152)(H,116,145)(H,117,148)(H,118,151)(H,119,154)(H,120,149)(H,121,157)(H,122,147)(H,123,160)(H,124,161)(H,125,144)(H,126,155)(H,127,158)(H,128,146)(H,129,150)(H,130,156)(H,131,159)(H,132,162)(H,133,163)(H,134,153)(H,140,141)(H,142,143)(H,164,165)/t56-,57-,58+,65+,67+,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81+,82+,85-,86-,87-,88-/m0/s1
PubChem CID91930342
ChEMBLCHEMBL1790963
IUPHARN/A
BindingDB50368774
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
432145Endothelin receptor type BP28088EDNRBBos taurus (Bovine)441
432144Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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