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Ligand

NameCHEMBL409556
Molecular formulaC88H153N31O29S
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-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]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 weight2141.44
Hydrogen bond acceptor36
Hydrogen bond donor38
XlogP-15.9
SynonymsN/A
Inchi KeyAWVCDOYGNDRGJD-JUHNPCPYSA-N
Inchi IDInChI=1S/C88H153N31O29S/c1-43(2)66(116-64(129)38-101-72(133)58(36-62(94)127)113-75(136)54(25-18-33-100-88(97)98)111-84(145)68(46(5)124)118-71(132)49(92)40-120)82(143)102-39-65(130)117-67(45(4)123)83(144)103-37-63(128)105-56(28-34-149-7)78(139)107-51(22-12-15-30-90)74(135)108-52(23-13-16-31-91)79(140)119-69(47(6)125)85(146)114-59(41-121)81(142)112-57(35-48-19-9-8-10-20-48)80(141)110-55(26-27-61(93)126)77(138)109-53(24-17-32-99-87(95)96)73(134)104-44(3)70(131)106-50(21-11-14-29-89)76(137)115-60(42-122)86(147)148/h8-10,19-20,43-47,49-60,66-69,120-125H,11-18,21-42,89-92H2,1-7H3,(H2,93,126)(H2,94,127)(H,101,133)(H,102,143)(H,103,144)(H,104,134)(H,105,128)(H,106,131)(H,107,139)(H,108,135)(H,109,138)(H,110,141)(H,111,145)(H,112,142)(H,113,136)(H,114,146)(H,115,137)(H,116,129)(H,117,130)(H,118,132)(H,119,140)(H,147,148)(H4,95,96,99)(H4,97,98,100)/t44-,45+,46+,47+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-,67-,68-,69-/m0/s1
PubChem CID24778204
ChEMBLCHEMBL409556
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
16393Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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