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Ligand

NameCID 44186330
Molecular formulaC97H163N31O28S
IUPAC name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
Molecular weight2243.62
Hydrogen bond acceptor35
Hydrogen bond donor37
XlogP-11.9
SynonymsN/A
Inchi KeyWFRTYDJMZVPQJC-JBOYQHEBSA-N
Inchi IDInChI=1S/C97H163N31O28S/c1-50(2)73(126-93(154)76(97(6,7)8)128-88(149)66(44-70(103)135)122-81(142)61(32-23-40-109-96(106)107)118-86(147)64(120-78(139)56(101)47-129)42-54-24-12-10-13-25-54)90(151)110-46-72(137)125-74(52(4)132)91(152)111-45-71(136)113-63(35-41-157-9)84(145)115-58(29-17-20-37-99)80(141)116-59(30-18-21-38-100)85(146)127-75(53(5)133)92(153)123-67(48-130)89(150)121-65(43-55-26-14-11-15-27-55)87(148)119-62(33-34-69(102)134)83(144)117-60(31-22-39-108-95(104)105)79(140)112-51(3)77(138)114-57(28-16-19-36-98)82(143)124-68(49-131)94(155)156/h10-15,24-27,50-53,56-68,73-76,129-133H,16-23,28-49,98-101H2,1-9H3,(H2,102,134)(H2,103,135)(H,110,151)(H,111,152)(H,112,140)(H,113,136)(H,114,138)(H,115,145)(H,116,141)(H,117,144)(H,118,147)(H,119,148)(H,120,139)(H,121,150)(H,122,142)(H,123,153)(H,124,143)(H,125,137)(H,126,154)(H,127,146)(H,128,149)(H,155,156)(H4,104,105,108)(H4,106,107,109)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-/m0/s1
PubChem CID44186330
ChEMBLCHEMBL1627325
IUPHARN/A
BindingDB50413782
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: 9
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
372173B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391
372172Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
372170Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
372174Mu-type opioid receptorP35372OPRM1Homo sapiens (Human)400
372169Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371
372167Nociceptin receptorP41146OPRL1Homo sapiens (Human)370
372175Proteinase-activated receptor 2P55085F2RL1Homo sapiens (Human)397
372168Substance-P receptorP25103TACR1Homo sapiens (Human)407
372171Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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