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Name | CHEMBL510338 |
---|---|
Molecular formula | C92H153N29O28S |
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)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]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 | 2145.47 |
Hydrogen bond acceptor | 35 |
Hydrogen bond donor | 35 |
XlogP | -13.4 |
Synonyms | N/A |
Inchi Key | LJVLGWPWDMUVCZ-XJEBPGRNSA-N |
Inchi ID | InChI=1S/C92H153N29O28S/c1-48(2)72(119-70(130)43-103-77(134)64(41-68(99)128)116-80(137)58(28-19-36-96)112-85(142)62(114-76(133)54(97)45-122)39-52-21-9-7-10-22-52)88(145)104-44-71(131)120-73(50(4)125)89(146)105-42-69(129)107-61(32-38-150-6)83(140)109-56(26-14-17-34-94)79(136)110-57(27-15-18-35-95)84(141)121-74(51(5)126)90(147)117-65(46-123)87(144)115-63(40-53-23-11-8-12-24-53)86(143)113-60(30-31-67(98)127)82(139)111-59(29-20-37-102-92(100)101)78(135)106-49(3)75(132)108-55(25-13-16-33-93)81(138)118-66(47-124)91(148)149/h7-12,21-24,48-51,54-66,72-74,122-126H,13-20,25-47,93-97H2,1-6H3,(H2,98,127)(H2,99,128)(H,103,134)(H,104,145)(H,105,146)(H,106,135)(H,107,129)(H,108,132)(H,109,140)(H,110,136)(H,111,139)(H,112,142)(H,113,143)(H,114,133)(H,115,144)(H,116,137)(H,117,147)(H,118,138)(H,119,130)(H,120,131)(H,121,141)(H,148,149)(H4,100,101,102)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1 |
PubChem CID | 44580127 |
ChEMBL | CHEMBL510338 |
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 |
---|---|---|---|---|---|
189283 | Neuropeptide S receptor | Q8BZP8 | Npsr1 | Mus musculus (Mouse) | 371 |
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