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Name | Octreotide |
---|---|
Molecular formula | C49H66N10O10S2 |
IUPAC name | (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-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 weight | 1019.25 |
Hydrogen bond acceptor | 14 |
Hydrogen bond donor | 13 |
XlogP | 1.0 |
Synonyms | 10-(4-Aminobutyl)-19-((2-amino-3-phenylpropanoyl)amino)-16-benzyl-7-(1-hydroxyethyl)-N-(2-hydroxy-1-(hydroxymethyl)propyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide acetate A840511 L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (2-7)-disulfide, (R-(R*,R*))- Octreotide, >=98% (HPLC) SCHEMBL10044649 [ Show all ] |
Inchi Key | DEQANNDTNATYII-OULOTJBUSA-N |
Inchi ID | InChI=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 CID | 448601 |
ChEMBL | N/A |
IUPHAR | N/A |
BindingDB | 50272772 |
DrugBank | DB00104 |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
58029 | Somatostatin receptor type 1 | P30872 | SSTR1 | Homo sapiens (Human) | 391 |
58027 | Somatostatin receptor type 2 | P30874 | SSTR2 | Homo sapiens (Human) | 369 |
58033 | Somatostatin receptor type 2 | P30875 | Sstr2 | Mus musculus (Mouse) | 369 |
58030 | Somatostatin receptor type 3 | P32745 | SSTR3 | Homo sapiens (Human) | 418 |
58032 | Somatostatin receptor type 3 | P30935 | Sstr3 | Mus musculus (Mouse) | 428 |
58031 | Somatostatin receptor type 4 | P31391 | SSTR4 | Homo sapiens (Human) | 388 |
58026 | Somatostatin receptor type 5 | P35346 | SSTR5 | Homo sapiens (Human) | 364 |
58028 | Somatostatin receptor type 5 | P30938 | Sstr5 | Rattus norvegicus (Rat) | 363 |
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