Structure details of probe SGK3-PROTAC1 and control cisSGK3-PROTAC1
| SGK3-PROTAC1 | cisSGK3-PROTAC1 | |
|---|---|---|
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| IUPAC name | (2S,4R)-1-[(2S)-2-[[2-[2-[2-[6-[(2R)-2-[[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]hexoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide | (2S,4S)-1-((S)-2-(tert-Butyl)-18-((R)-2-(((6-(4-((2-fluoro-5-methylphenyl)sulfonamido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy)methyl)morpholino)-4-oxo-6,9,12-trioxa-3-azaoctadecanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide |
| Molecular weight | 1156.49 g/mol | 1156.49 g/mol |
| SMILES | Cc1ccc(c(c1)S(Nc1ccc(cc1)c1nc(c2cn[nH]c2n1)OC[C@H]1CN(CCCCCCOCCOCCOCC(N[C@H](C(N2C[C@@H](C[C@H]2C(NCc2ccc(cc2)c2c(C)ncs2)=O)O)=O)C(C)(C)C)=O)CCO1)(=O)=O)F | Cc1ccc(c(c1)S(Nc1ccc(cc1)c1nc(c2cn[nH]c2n1)OC[C@H]1CN(CCCCCCOCCOCCOCC(N[C@H](C(N2C[C@H](C[C@H]2C(NCc2ccc(cc2)c2c(C)ncs2)=O)O)=O)C(C)(C)C)=O)CCO1)(=O)=O)F |
| InChi | InChI=1S/C57H73FN10O11S2/c1-37-10-19-46(58)48(28-37)81(73,74)66-42-17-15-41(16-18-42)52-63-53-45(31-61-65-53)55(64-52)79-34-44-33-67(21-23-78-44)20-8-6-7-9-22-75-24-25-76-26-27-77-35-49(70)62-51(57(3,4)5)56(72)68-32-43(69)29-47(68)54(71)59-30-39-11-13-40(14-12-39)50-38(2)60-36-80-50/h10-19,28,31,36,43-44,47,51,66,69H,6-9,20-27,29-30,32-35H2,1-5H3,(H,59,71)(H,62,70)(H,61,63,64,65)/t43-,44-,47+,51-/m1/s1 | InChI=1S/C57H73FN10O11S2/c1-37-10-19-46(58)48(28-37)81(73,74)66-42-17-15-41(16-18-42)52-63-53-45(31-61-65-53)55(64-52)79-34-44-33-67(21-23-78-44)20-8-6-7-9-22-75-24-25-76-26-27-77-35-49(70)62-51(57(3,4)5)56(72)68-32-43(69)29-47(68)54(71)59-30-39-11-13-40(14-12-39)50-38(2)60-36-80-50/h10-19,28,31,36,43-44,47,51,66,69H,6-9,20-27,29-30,32-35H2,1-5H3,(H,59,71)(H,62,70)(H,61,63,64,65)/t43-,44+,47-,51+/m0/s1 |
| InChi key | RTFQFPZKDYMMMJ-RIAKQDHQSA-N | RTFQFPZKDYMMMJ-RLHUTWFYSA-N |
| Molecular formular | C57H73FN10O11S2 | C57H73FN10O11S2 |
| Number of chiral centres | 4 | 4 |
| Number of rotational bonds | 32 | 32 |
| Number of hydrogen bond acceptors | 21 | 21 |
| Number of hydrogen bond donors | 5 | 5 |