MSMB (91-114)   Click here for help

GtoPdb Ligand ID: 10541

Comment: This is a 24 amino acid peptide derived from human microseminoprotein beta (MSMB protein). It is amino acids 91-114 using Uniprot numbering, and the carboxy-terminal 24 amino acids of the MSMB protein. It has been identified as a novel ligand for the GPCR, GPR55 [1].
Species: Human
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES NCCCCC1NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC1=O)C(O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(CC)C)C(=O)O)C(CC)C)Cc1c[nH]c2c1cccc2)CCC(=O)O)CO)C(C)C)CO)NC(=O)C(NC(=O)C(CCC(=O)O)N)CC(=O)O)CCCCN)Cc1ccc(cc1)O)C(CC)C)C(C)C)C(C)C
Isomeric SMILES NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](CC)C)Cc1c[nH]c2c1cccc2)CCC(=O)O)CO)C(C)C)CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N)CC(=O)O)CCCCN)Cc1ccc(cc1)O)[C@H](CC)C)C(C)C)C(C)C
InChI InChI=1S/C127H204N30O39S2/c1-14-66(10)100-123(191)152-99(65(8)9)122(190)151-98(64(6)7)120(188)141-82(44-47-94(166)167)109(177)136-76(32-19-24-48-128)105(173)135-78(34-21-26-50-130)108(176)145-86(57-96(170)171)126(194)157-53-29-37-91(157)119(187)140-79(35-22-27-51-131)106(174)137-80(36-23-28-52-132)111(179)156-103(69(13)160)125(193)149-90(62-198-197-61-89(148-112(180)85(56-95(168)169)142-104(172)74(133)42-45-92(162)163)117(185)138-77(33-20-25-49-129)107(175)143-83(113(181)153-100)54-70-38-40-72(161)41-39-70)118(186)146-88(60-159)116(184)150-97(63(4)5)121(189)147-87(59-158)115(183)139-81(43-46-93(164)165)110(178)144-84(55-71-58-134-75-31-18-17-30-73(71)75)114(182)154-101(67(11)15-2)124(192)155-102(127(195)196)68(12)16-3/h17-18,30-31,38-41,58,63-69,74,76-91,97-103,134,158-161H,14-16,19-29,32-37,42-57,59-62,128-133H2,1-13H3,(H,135,173)(H,136,177)(H,137,174)(H,138,185)(H,139,183)(H,140,187)(H,141,188)(H,142,172)(H,143,175)(H,144,178)(H,145,176)(H,146,186)(H,147,189)(H,148,180)(H,149,193)(H,150,184)(H,151,190)(H,152,191)(H,153,181)(H,154,182)(H,155,192)(H,156,179)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,195,196)/t66-,67-,68-,69+,74-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-/m0/s1
InChI Key JXASPFJVDIPKEB-XNSPQFCGSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GPR55 Hs Agonist Agonist 6.7 pEC50 - 1
pEC50 6.7 (EC50 2.24x10-7 M) [1]
Description: Determined in a dynamic mass redistribution (DMR) assay in Flp-In T-REx 293 cells expressing SNAP-tagged hGPR55.