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Ligand

NameCHEMBL406582
Molecular formulaC94H157N31O27S
IUPAC name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
Molecular weight2185.54
Hydrogen bond acceptor34
Hydrogen bond donor36
XlogP-12.2
SynonymsN/A
Inchi KeyUKAXVRSOHYMFOV-ASTBUZBYSA-N
Inchi IDInChI=1S/C94H157N31O27S/c1-48(2)72(124-71(132)44-107-79(138)66(43-70(100)131)121-83(142)61(31-22-39-106-94(103)104)117-87(146)64(119-78(137)56(98)45-126)41-54-23-11-9-12-24-54)90(149)110-52(6)77(136)125-73(53(7)129)91(150)111-51(5)75(134)113-63(34-40-153-8)86(145)115-59(29-17-20-37-97)82(141)114-57(27-15-18-35-95)80(139)109-50(4)76(135)122-67(46-127)89(148)120-65(42-55-25-13-10-14-26-55)88(147)118-62(32-33-69(99)130)85(144)116-60(30-21-38-105-93(101)102)81(140)108-49(3)74(133)112-58(28-16-19-36-96)84(143)123-68(47-128)92(151)152/h9-14,23-26,48-53,56-68,72-73,126-129H,15-22,27-47,95-98H2,1-8H3,(H2,99,130)(H2,100,131)(H,107,138)(H,108,140)(H,109,139)(H,110,149)(H,111,150)(H,112,133)(H,113,134)(H,114,141)(H,115,145)(H,116,144)(H,117,146)(H,118,147)(H,119,137)(H,120,148)(H,121,142)(H,122,135)(H,123,143)(H,124,132)(H,125,136)(H,151,152)(H4,101,102,105)(H4,103,104,106)/t49-,50-,51-,52-,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,72-,73-/m0/s1
PubChem CID44427703
ChEMBLCHEMBL406582
IUPHARN/A
BindingDBN/A
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
338610Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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