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Ligand

NameCHEMBL508019
Molecular formulaC97H162N32O29S2
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-3-(acetamidomethylsulfanyl)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoic acid
Molecular weight2304.68
Hydrogen bond acceptor37
Hydrogen bond donor38
XlogP-13.6
SynonymsN/A
Inchi KeyPCUXVNFPBKLGIB-PIGVMEDYSA-N
Inchi IDInChI=1S/C97H162N32O29S2/c1-50(2)75(128-91(153)70(48-160-49-112-54(6)135)126-89(151)67(42-72(103)137)123-82(144)62(30-21-38-109-97(106)107)119-87(149)65(121-79(141)57(101)45-130)40-55-22-10-8-11-23-55)92(154)110-44-74(139)127-76(52(4)133)93(155)111-43-73(138)114-64(33-39-159-7)85(147)116-59(27-15-18-35-99)81(143)117-60(28-16-19-36-100)86(148)129-77(53(5)134)94(156)124-68(46-131)90(152)122-66(41-56-24-12-9-13-25-56)88(150)120-63(31-32-71(102)136)84(146)118-61(29-20-37-108-96(104)105)80(142)113-51(3)78(140)115-58(26-14-17-34-98)83(145)125-69(47-132)95(157)158/h8-13,22-25,50-53,57-70,75-77,130-134H,14-21,26-49,98-101H2,1-7H3,(H2,102,136)(H2,103,137)(H,110,154)(H,111,155)(H,112,135)(H,113,142)(H,114,138)(H,115,140)(H,116,147)(H,117,143)(H,118,146)(H,119,149)(H,120,150)(H,121,141)(H,122,152)(H,123,144)(H,124,156)(H,125,145)(H,126,151)(H,127,139)(H,128,153)(H,129,148)(H,157,158)(H4,104,105,108)(H4,106,107,109)/t51-,52+,53+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,75-,76-,77-/m0/s1
PubChem CID25193421
ChEMBLCHEMBL508019
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
256645Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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