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Ligand

NameCHEMBL3122125
Molecular formulaC82H126N22O27S2
IUPAC name2-[[(2S)-2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-19-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
Molecular weight1916.16
Hydrogen bond acceptor35
Hydrogen bond donor26
XlogP-14.6
SynonymsN/A
Inchi KeyBREFCUWAHKPTKC-WQUXFBBMSA-N
Inchi IDInChI=1S/C82H126N22O27S2/c1-5-6-14-53(90-63(110)36-87-71(120)45(2)89-64(111)38-101-24-26-102(39-66(114)115)28-30-104(41-68(118)119)31-29-103(27-25-101)40-67(116)117)73(122)91-54(16-9-11-22-83)74(123)95-58(34-62(85)109)78(127)97-60-43-132-133-44-61(80(129)100-69(46(3)106)81(130)96-59(42-105)72(121)88-37-65(112)113)98-82(131)70(47(4)107)99-75(124)55(17-10-12-23-84)92-77(126)57(33-49-35-86-52-15-8-7-13-51(49)52)94-76(125)56(93-79(60)128)32-48-18-20-50(108)21-19-48/h7-8,13,15,18-21,35,45-47,53-61,69-70,86,105-108H,5-6,9-12,14,16-17,22-34,36-44,83-84H2,1-4H3,(H2,85,109)(H,87,120)(H,88,121)(H,89,111)(H,90,110)(H,91,122)(H,92,126)(H,93,128)(H,94,125)(H,95,123)(H,96,130)(H,97,127)(H,98,131)(H,99,124)(H,100,129)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/t45-,46+,47+,53-,54-,55-,56-,57+,58-,59-,60-,61-,69-,70-/m0/s1
PubChem CID76310862
ChEMBLCHEMBL3122125
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: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
30918Somatostatin receptor type 1P30872SSTR1Homo sapiens (Human)391
30915Somatostatin receptor type 2P30874SSTR2Homo sapiens (Human)369
30917Somatostatin receptor type 3P32745SSTR3Homo sapiens (Human)418
30919Somatostatin receptor type 4P31391SSTR4Homo sapiens (Human)388
30916Somatostatin receptor type 5P35346SSTR5Homo sapiens (Human)364

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