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Ligand

NameBDBM50279801
Molecular formulaC106H153N25O32S5
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-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-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight2449.83
Hydrogen bond acceptor40
Hydrogen bond donor32
XlogP-5.0
SynonymsN/A
Inchi KeyAARZFDYUAZAEQA-VSTFLIFVSA-N
Inchi IDInChI=1S/C106H153N25O32S5/c1-11-54(8)85(105(161)112-55(9)86(142)123-74(106(162)163)37-58-41-110-63-22-16-15-21-61(58)63)131-97(153)73(40-83(140)141)121-92(148)68(34-52(4)5)116-95(151)71(38-59-42-109-50-111-59)119-101(157)78-47-166-165-46-62(108)87(143)124-75(43-132)100(156)129-79-48-167-168-49-80(103(159)130-84(53(6)7)104(160)122-70(36-57-24-26-60(135)27-25-57)93(149)118-69(94(150)128-78)35-56-19-13-12-14-20-56)127-89(145)65(28-29-81(136)137)114-88(144)64(23-17-18-31-107)113-96(152)72(39-82(138)139)120-90(146)66(30-32-164-10)115-91(147)67(33-51(2)3)117-98(154)76(44-133)125-99(155)77(45-134)126-102(79)158/h12-16,19-22,24-27,41-42,50-55,62,64-80,84-85,110,132-135H,11,17-18,23,28-40,43-49,107-108H2,1-10H3,(H,109,111)(H,112,161)(H,113,152)(H,114,144)(H,115,147)(H,116,151)(H,117,154)(H,118,149)(H,119,157)(H,120,146)(H,121,148)(H,122,160)(H,123,142)(H,124,143)(H,125,155)(H,126,158)(H,127,145)(H,128,150)(H,129,156)(H,130,159)(H,131,153)(H,136,137)(H,138,139)(H,140,141)(H,162,163)/t54-,55-,62+,64-,65+,66-,67+,68-,69+,70-,71-,72+,73-,74-,75+,76-,77+,78+,79-,80-,84+,85-/m0/s1
PubChem CID77282106
ChEMBLCHEMBL263581
IUPHARN/A
BindingDB50279801
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
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GLASS IDNameUniProtGeneSpeciesLength
481Endothelin-1 receptorP26684EdnraRattus norvegicus (Rat)426

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