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Ligand

NameCHEMBL2372037
Molecular formulaC94H154N32O26S
IUPAC name(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
Molecular weight2180.52
Hydrogen bond acceptor34
Hydrogen bond donor36
XlogP-11.7
SynonymsN/A
Inchi KeyPSEHBXHQOXPLHN-BOQVASPJSA-N
Inchi IDInChI=1S/C94H154N32O26S/c1-50(2)74(125-72(133)44-107-79(138)67(41-56-42-104-49-110-56)122-83(142)62(29-20-37-106-94(102)103)118-87(146)65(120-78(137)57(98)46-127)39-54-21-9-7-10-22-54)90(149)108-45-73(134)126-75(53(5)130)91(150)109-43-71(132)113-64(32-38-153-6)86(145)116-60(27-15-18-35-97)82(141)115-58(25-13-16-33-95)80(139)112-52(4)77(136)123-68(47-128)89(148)121-66(40-55-23-11-8-12-24-55)88(147)119-63(30-31-70(99)131)85(144)117-61(28-19-36-105-93(100)101)81(140)111-51(3)76(135)114-59(26-14-17-34-96)84(143)124-69(48-129)92(151)152/h7-12,21-24,42,49-53,57-69,74-75,127-130H,13-20,25-41,43-48,95-98H2,1-6H3,(H2,99,131)(H,104,110)(H,107,138)(H,108,149)(H,109,150)(H,111,140)(H,112,139)(H,113,132)(H,114,135)(H,115,141)(H,116,145)(H,117,144)(H,118,146)(H,119,147)(H,120,137)(H,121,148)(H,122,142)(H,123,136)(H,124,143)(H,125,133)(H,126,134)(H,151,152)(H4,100,101,105)(H4,102,103,106)/t51-,52-,53+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-/m0/s1
PubChem CID73354715
ChEMBLCHEMBL2372037
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
267503Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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