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Ligand

NameOctreotide
Molecular formulaC49H66N10O10S2
IUPAC name(4R,7R,10R,13R,16R)-10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-N-[(2S)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1019.25
Hydrogen bond acceptor14
Hydrogen bond donor13
XlogP1.0
SynonymsCHEMBL405598
10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionylamino)-16-benzyl-7-(1-hydroxy-ethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid (2-hydroxy-1-hydroxymethyl-propyl)-amide
BDBM50059090
Inchi KeyDEQANNDTNATYII-LIXSYSMXSA-N
Inchi IDInChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28?,29?,34?,36-,37-,38-,39+,40?,41+,42-/m1/s1
PubChem CID44311916
ChEMBLN/A
IUPHARN/A
BindingDB50059090
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: 13
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
555691Mu-type opioid receptorP35372OPRM1Homo sapiens (Human)400
58020Somatostatin receptor type 1P30872SSTR1Homo sapiens (Human)391
555690Somatostatin receptor type 2P30874SSTR2Homo sapiens (Human)369
555692Somatostatin receptor type 2P30875Sstr2Mus musculus (Mouse)369
555693Somatostatin receptor type 2P30680Sstr2Rattus norvegicus (Rat)369
58022Somatostatin receptor type 3P32745SSTR3Homo sapiens (Human)418
58023Somatostatin receptor type 3P30936Sstr3Rattus norvegicus (Rat)428
58025Somatostatin receptor type 3P30935Sstr3Mus musculus (Mouse)428
58018Somatostatin receptor type 4P31391SSTR4Homo sapiens (Human)388
58024Somatostatin receptor type 4P30937Sstr4Rattus norvegicus (Rat)384
459753Somatostatin receptor type 4P49660Sstr4Mus musculus (Mouse)385
58019Somatostatin receptor type 5P30938Sstr5Rattus norvegicus (Rat)363
58021Somatostatin receptor type 5P35346SSTR5Homo sapiens (Human)364

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