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Ligand

NameBDBM50284278
Molecular formulaC109H159N27O32S5
IUPAC name(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3R)-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight2519.93
Hydrogen bond acceptor41
Hydrogen bond donor37
XlogP-6.7
SynonymsN/A
Inchi KeyBGWZWWRAXKZMOC-PEDQCAFHSA-N
Inchi IDInChI=1S/C109H159N27O32S5/c1-10-56(8)88(108(166)127-74(38-61-43-113-52-116-61)98(156)128-77(109(167)168)36-59-41-114-65-21-15-14-20-63(59)65)136-100(158)76(40-86(145)146)125-94(152)70(33-54(4)5)120-97(155)73(37-60-42-112-51-115-60)123-104(162)81(48-170)133-96(154)71(34-57-18-12-11-13-19-57)122-95(153)72(35-58-23-25-62(140)26-24-58)126-107(165)87(55(6)7)135-106(164)83(50-172)132-91(149)67(27-28-84(141)142)118-90(148)66(22-16-17-30-110)117-99(157)75(39-85(143)144)124-92(150)68(29-31-173-9)119-93(151)69(32-53(2)3)121-101(159)79(45-138)130-102(160)80(46-139)131-105(163)82(49-171)134-103(161)78(44-137)129-89(147)64(111)47-169/h11-15,18-21,23-26,41-43,51-56,64,66-83,87-88,114,137-140,169-172H,10,16-17,22,27-40,44-50,110-111H2,1-9H3,(H,112,115)(H,113,116)(H,117,157)(H,118,148)(H,119,151)(H,120,155)(H,121,159)(H,122,153)(H,123,162)(H,124,150)(H,125,152)(H,126,165)(H,127,166)(H,128,156)(H,129,147)(H,130,160)(H,131,163)(H,132,149)(H,133,154)(H,134,161)(H,135,164)(H,136,158)(H,141,142)(H,143,144)(H,145,146)(H,167,168)/t56-,64+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77+,78+,79+,80+,81+,82+,83+,87+,88+/m1/s1
PubChem CID77282160
ChEMBLCHEMBL383109
IUPHARN/A
BindingDB50284278
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
23495Endothelin receptor type BP21451EdnrbRattus norvegicus (Rat)442
23496Endothelin-1 receptorP26684EdnraRattus norvegicus (Rat)426

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