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Ligand

NameCHEMBL503354
Molecular formulaC91H150N28O29S
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,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]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 weight2132.43
Hydrogen bond acceptor35
Hydrogen bond donor35
XlogP-13.4
SynonymsN/A
Inchi KeySYVQDFCJNRAFPH-BVCBVEMZSA-N
Inchi IDInChI=1S/C91H150N28O29S/c1-46(2)70(116-68(129)41-101-76(133)62(39-66(97)127)113-88(145)72(49(5)124)119-84(141)61(111-75(132)53(95)43-120)38-52-23-12-9-13-24-52)86(143)102-42-69(130)117-71(48(4)123)87(144)103-40-67(128)105-59(31-36-149-7)81(138)107-55(26-15-18-33-93)78(135)108-56(27-16-19-34-94)82(139)118-73(50(6)125)89(146)114-63(44-121)85(142)112-60(37-51-21-10-8-11-22-51)83(140)110-58(29-30-65(96)126)80(137)109-57(28-20-35-100-91(98)99)77(134)104-47(3)74(131)106-54(25-14-17-32-92)79(136)115-64(45-122)90(147)148/h8-13,21-24,46-50,53-64,70-73,120-125H,14-20,25-45,92-95H2,1-7H3,(H2,96,126)(H2,97,127)(H,101,133)(H,102,143)(H,103,144)(H,104,134)(H,105,128)(H,106,131)(H,107,138)(H,108,135)(H,109,137)(H,110,140)(H,111,132)(H,112,142)(H,113,145)(H,114,146)(H,115,136)(H,116,129)(H,117,130)(H,118,139)(H,119,141)(H,147,148)(H4,98,99,100)/t47-,48+,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-,73-/m0/s1
PubChem CID44580118
ChEMBLCHEMBL503354
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
326580Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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