SPAG11B (61-103)   Click here for help

GtoPdb Ligand ID: 10542

Compound class: Endogenous peptide in human, mouse or rat
Comment: This is a 43 amino acid peptide derived from the human sperm-associated antigen 11B (SPAG11B) protein precursor. It is amino acids 61-103 using Uniprot numbering. It has been identified as a novel ligand for the GPCR, GPR55 [1].
Species: Human
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES CCC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CSSCC(NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)C)CC(=O)O)Cc1ccccc1)CC(C)C)CCC2)CCCN=C(N)N)Cc1c[nH]c2c1cccc2)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)O)CC(=O)N)C(O)C)CO)C(CC)C)CCCN=C(N)N)Cc1ccccc1)CO)CCCN=C(N)N)C)CCC(=O)O)CCCN=C(N)N)Cc1nc[nH]c1)CO)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C(O)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(CC(=O)O)N)CC(C)C)CC(C)C)CCCN=C(N)N)Cc1ccc(cc1)O)CCC(=O)N)Cc1nc[nH]c1)C
Isomeric SMILES CC[C@@H]([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(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CC(=O)O)Cc1ccccc1)CC(C)C)CCC2)CCCN=C(N)N)Cc1c[nH]c2c1cccc2)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CC(=O)N)[C@H](O)C)CO)[C@H](CC)C)CCCN=C(N)N)Cc1ccccc1)CO)CCCN=C(N)N)C)CCC(=O)O)CCCN=C(N)N)Cc1nc[nH]c1)CO)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CC(C)C)CC(C)C)CCCN=C(N)N)Cc1ccc(cc1)O)CCC(=O)N)Cc1nc[nH]c1)C
InChI InChI=1S/C215H330N68O58S2/c1-19-110(13)167(275-190(321)141(87-121-93-232-104-245-121)265-201(332)165(108(9)10)272-182(313)132(63-65-156(217)290)255-186(317)138(84-118-59-61-122(289)62-60-118)264-199(330)153-56-38-76-281(153)207(338)155-58-40-78-283(155)208(339)170(115(18)288)277-181(312)131(52-34-72-238-215(229)230)257-198(329)152-55-37-75-280(152)206(337)154-57-39-77-282(154)205(336)143(81-107(7)8)267-184(315)135(80-106(5)6)258-173(304)124(216)88-163(298)299)203(334)270-146(99-285)192(323)263-140(86-120-92-231-103-244-120)188(319)252-128(49-31-69-235-212(223)224)178(309)254-133(64-66-162(296)297)177(308)246-112(15)171(302)251-127(48-30-68-234-211(221)222)175(306)242-96-160(294)279-74-36-54-151(279)197(328)269-145(98-284)191(322)261-136(82-116-41-23-21-24-42-116)185(316)253-130(51-33-71-237-214(227)228)180(311)274-168(111(14)20-2)204(335)271-149-102-343-342-101-148(194(325)268-147(100-286)193(324)276-169(114(17)287)200(331)241-95-158(292)248-144(209(340)341)89-157(218)291)249-159(293)94-240-174(305)126(47-29-67-233-210(219)220)250-172(303)113(16)247-183(314)139(85-119-91-239-125-46-28-27-45-123(119)125)262-179(310)129(50-32-70-236-213(225)226)256-196(327)150-53-35-73-278(150)161(295)97-243-176(307)134(79-105(3)4)259-187(318)137(83-117-43-25-22-26-44-117)260-189(320)142(90-164(300)301)266-202(333)166(109(11)12)273-195(149)326/h21-28,41-46,59-62,91-93,103-115,124,126-155,165-170,239,284-289H,19-20,29-40,47-58,63-90,94-102,216H2,1-18H3,(H2,217,290)(H2,218,291)(H,231,244)(H,232,245)(H,240,305)(H,241,331)(H,242,306)(H,243,307)(H,246,308)(H,247,314)(H,248,292)(H,249,293)(H,250,303)(H,251,302)(H,252,319)(H,253,316)(H,254,309)(H,255,317)(H,256,327)(H,257,329)(H,258,304)(H,259,318)(H,260,320)(H,261,322)(H,262,310)(H,263,323)(H,264,330)(H,265,332)(H,266,333)(H,267,315)(H,268,325)(H,269,328)(H,270,334)(H,271,335)(H,272,313)(H,273,326)(H,274,311)(H,275,321)(H,276,324)(H,277,312)(H,296,297)(H,298,299)(H,300,301)(H,340,341)(H4,219,220,233)(H4,221,222,234)(H4,223,224,235)(H4,225,226,236)(H4,227,228,237)(H4,229,230,238)/t110-,111-,112-,113-,114+,115+,124-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,165-,166-,167-,168-,169-,170-/m0/s1
InChI Key NZRXPCZWIFPFBB-SZWZVGMQSA-N
Classification Click here for help
Compound class Endogenous peptide in human, mouse or rat
Gene/Precursor Click here for help
Gene symbol Gene name Species Precursor protein name Synonyms
SPAG11B sperm associated antigen 11B Human sperm-associated antigen 11B isoform A preproprotein EDDM2B, epididymal protein 2B
Database Links Click here for help
Specialist databases
GPCRdb Ligand SPAG11B (61-103)
Other databases
Ensembl Gene ENSG00000164871 (Hs)
Entrez Gene 10407 (Hs)
GtoPdb PubChem SID 387271634
Human Protein Atlas ENSG00000164871 (Hs)
PubChem CID 139600926
RefSeq Protein NP_057596 (Hs)
Search Google for chemical match using the InChIKey NZRXPCZWIFPFBB-SZWZVGMQSA-N
Search Google for chemicals with the same backbone NZRXPCZWIFPFBB
UniChem Compound Search for chemical match using the InChIKey NZRXPCZWIFPFBB-SZWZVGMQSA-N
UniChem Connectivity Search for chemical match using the InChIKey NZRXPCZWIFPFBB-SZWZVGMQSA-N
UniProtKB Q08648 (Hs)