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Name | CHEMBL425840 |
---|---|
Molecular formula | C94H157N31O27S |
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)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoyl]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 weight | 2185.54 |
Hydrogen bond acceptor | 34 |
Hydrogen bond donor | 36 |
XlogP | -12.4 |
Synonyms | N/A |
Inchi Key | UGUCUXXITIPHLW-XNNGLNBXSA-N |
Inchi ID | InChI=1S/C94H157N31O27S/c1-49(2)72(123-70(133)45-107-76(136)64(43-68(99)131)119-79(139)59(31-22-39-106-93(102)103)116-85(145)63(122-91(152)94(6,7)104)42-54-25-13-10-14-26-54)87(147)108-46-71(134)124-73(51(4)128)88(148)109-44-69(132)111-61(34-40-153-8)82(142)113-56(28-16-19-36-96)78(138)114-57(29-17-20-37-97)83(143)125-74(52(5)129)89(149)120-65(47-126)86(146)118-62(41-53-23-11-9-12-24-53)84(144)117-60(32-33-67(98)130)81(141)115-58(30-21-38-105-92(100)101)77(137)110-50(3)75(135)112-55(27-15-18-35-95)80(140)121-66(48-127)90(150)151/h9-14,23-26,49-52,55-66,72-74,126-129H,15-22,27-48,95-97,104H2,1-8H3,(H2,98,130)(H2,99,131)(H,107,136)(H,108,147)(H,109,148)(H,110,137)(H,111,132)(H,112,135)(H,113,142)(H,114,138)(H,115,141)(H,116,145)(H,117,144)(H,118,146)(H,119,139)(H,120,149)(H,121,140)(H,122,152)(H,123,133)(H,124,134)(H,125,143)(H,150,151)(H4,100,101,105)(H4,102,103,106)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1 |
PubChem CID | 44427732 |
ChEMBL | CHEMBL425840 |
IUPHAR | N/A |
BindingDB | N/A |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
336499 | Neuropeptide S receptor | Q8BZP8 | Npsr1 | Mus musculus (Mouse) | 371 |
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