Difference between revisions of "Talk:20.109(S17):Module 1"
MAXINE JONAS (Talk | contribs) (→CSV and pivot tables for Rob) |
(→Top hits analyzed by Rob Wilson) |
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<div style="padding: 10px; width: 790px; border: 5px solid #6633CC;"> | <div style="padding: 10px; width: 790px; border: 5px solid #6633CC;"> | ||
− | == | + | ==GAL and TIF files for SMM screen data analysis== |
[[Media:S17 GAL WithSmiles.zip| Here]] are the class's .gal files. | [[Media:S17 GAL WithSmiles.zip| Here]] are the class's .gal files. | ||
+ | |||
+ | You can find your scan images and set number(s) in this table:<br> | ||
+ | {| border=1px | ||
+ | |'''team''' | ||
+ | |'''slide1''' | ||
+ | |'''slide2''' | ||
+ | |- | ||
+ | |colspan=3|'''T/R''' | ||
+ | |- | ||
+ | |red | ||
+ | |[[Media:14399983 A1.tif|14399983]], set 1 | ||
+ | |[[Media:14400077 A1.tif|14400077]], set 4 | ||
+ | |- | ||
+ | |yellow | ||
+ | |[[Media:14400113 A1.tif|14400113]], set 2 | ||
+ | |[[Media:14400139 A1.tif|14400139]], set 3 | ||
+ | |- | ||
+ | |green | ||
+ | |[[Media:14400114 A1.tif|14400114]], set 2 | ||
+ | |[[Media:14400140 A1.tif|14400140]], set 3 | ||
+ | |- | ||
+ | |blue | ||
+ | |[[Media:14399984 A1.tif|14399984]], set 5 | ||
+ | |[[Media:14399988 A1.tif|14399988]], set 6 | ||
+ | |- | ||
+ | |pink | ||
+ | |[[Media:14400072 A1.tif|14400072]], set 5 | ||
+ | |[[Media:14399987 A1.tif|14399987]], set 6 | ||
+ | |- | ||
+ | |purple | ||
+ | |[[Media:14399983 A1.tif|14399983]], set 1 | ||
+ | |[[Media:14400128 A1.tif|14400128]], set 7 | ||
+ | |- | ||
+ | |white | ||
+ | |[[Media:14400077 A1.tif|14400077]], set 4 | ||
+ | |[[Media:14399959 A1.tif|14399959]], set 8 | ||
+ | |- | ||
+ | |colspan=3|'''W/F''' | ||
+ | |- | ||
+ | |red | ||
+ | |[[Media:14400129 A1.tif|14400129]], set 7 | ||
+ | |[[Media:14400081 A1.tif|14400081]], set 9 | ||
+ | |- | ||
+ | |yellow | ||
+ | |[[Media:14400128 A1.tif|14400128]], set 7 | ||
+ | |[[Media:14399959 A1.tif|14399959]], set 8 | ||
+ | |- | ||
+ | |green | ||
+ | |[[Media:14400143 A1.tif|14400143]], set 11 | ||
+ | |[[Media:14399950 A1.tif|14399950]], set 12 | ||
+ | |- | ||
+ | |blue | ||
+ | |[[Media:14400147 A1.tif|14400147]], set 10 | ||
+ | |[[Media:14399951 A1.tif|14399951]], set 12 | ||
+ | |- | ||
+ | |pink | ||
+ | |[[Media:14400146 A1.tif|14400146]], set 10 | ||
+ | |[[Media:14399947 A1.tif|14399947]], set 11 | ||
+ | |- | ||
+ | |purple | ||
+ | |[[Media:14399980 A1.tif|14399980]], set 8 | ||
+ | |[[Media:14400082 A1.tif|14400082]], set 9 | ||
+ | |} | ||
+ | |||
+ | <br> | ||
+ | ==Top hits analyzed by Rob Wilson== | ||
+ | Your dedicated and brilliant TA Rob Wilson manually confirmed the top-ranking ~1000 compounds of the class's SMM screen. 72 can be recognized as hits with high confidence, and in total, 134 would be worth a hypothetical secondary screen. This corresponds to hit rate of about 0.15%, low and reasonable in the Koehler Lab's viewpoint. The conserved structures Rob discussed in class are: a 7-azaindole and a 3,4 cis pyrrolidine with a nearby tertiary amine non-aromatic heterocycle.<br> | ||
+ | |||
+ | The top 2000 hits have been curated and compiled in [[Media:FKBP12 All 2000Top.xlsx| '''this spreadsheet''']].<br> | ||
+ | |||
+ | You'll find in this table more details about your individual slides results, with not only robust z scores but also fluorescence spots and chemical structures: | ||
+ | {| border=1px | ||
+ | |'''team''' | ||
+ | |'''slide1''' | ||
+ | |'''slide2''' | ||
+ | |- | ||
+ | |colspan=3|'''T/R''' | ||
+ | |- | ||
+ | |red | ||
+ | |[[Media:14399983.xlsx|14399983]] | ||
+ | |[[Media:14400077.xlsx|14400077]] | ||
+ | |- | ||
+ | |yellow | ||
+ | |[[Media:14400113.xlsx|14400113]] | ||
+ | |[[Media:14400139.xlsx|14400139]] | ||
+ | |- | ||
+ | |green | ||
+ | |[[Media:14400114.xlsx|14400114]] | ||
+ | |[[Media:14400140.xlsx|14400140]] | ||
+ | |- | ||
+ | |blue | ||
+ | |[[Media:14399984.xlsx|14399984]] | ||
+ | |[[Media:14399988.xlsx|14399988]] | ||
+ | |- | ||
+ | |pink | ||
+ | |[[Media:14400072.xlsx|14400072]] | ||
+ | |[[Media:14399987.xlsx|14399987]] | ||
+ | |- | ||
+ | |purple | ||
+ | |[[Media:14399983.xlsx|14399983]] | ||
+ | |[[Media:14400128.xlsx|14400128]] | ||
+ | |- | ||
+ | |white | ||
+ | |[[Media:14400077.xlsx|14400077]] | ||
+ | |[[Media:14399959.xlsx|14399959]] | ||
+ | |- | ||
+ | |colspan=3|'''W/F''' | ||
+ | |- | ||
+ | |red | ||
+ | |[[Media:14400129.xlsx|14400129]] | ||
+ | |[[Media:14400081.xlsx|14400081]] | ||
+ | |- | ||
+ | |yellow | ||
+ | |[[Media:14400128.xlsx|14400128]] | ||
+ | |[[Media:14399959.xlsx|14399959]] | ||
+ | |- | ||
+ | |green | ||
+ | |[[Media:14400143.xlsx|14400143]] | ||
+ | |[[Media:14399950.xlsx|14399950]] | ||
+ | |- | ||
+ | |blue | ||
+ | |[[Media:14400147.xlsx|14400147]] | ||
+ | |[[Media:14399951.xlsx|14399951]] | ||
+ | |- | ||
+ | |pink | ||
+ | |[[Media:14400146.xlsx|14400146]] | ||
+ | |[[Media:14399947.xlsx|14399947]] | ||
+ | |- | ||
+ | |purple | ||
+ | |[[Media:14399980.xlsx|14399980]] | ||
+ | |[[Media:14400082.xlsx|14400082]] | ||
+ | |} | ||
==CSV and pivot tables for Rob== | ==CSV and pivot tables for Rob== | ||
===T/R=== | ===T/R=== | ||
− | '''Yellow''' | + | |
+ | '''Red''' <br> | ||
+ | [[Media:14400077-4.csv]] | ||
+ | [[Media:14399983-1.csv]] | ||
+ | |||
+ | '''Yellow'''<br> | ||
[[Media:14400113 spot intensities.csv| 14400113 spot intensities.csv]] | [[Media:14400113 spot intensities.csv| 14400113 spot intensities.csv]] | ||
[[Media:14400139 spot intensities.csv| 14400139 spot intensities.csv]] | [[Media:14400139 spot intensities.csv| 14400139 spot intensities.csv]] | ||
+ | '''Green'''<br> | ||
+ | [[Media:14400114 A1-2.csv| 14400114 A1-2.csv]] | ||
+ | [[Media:14400140-A1-3.csv| 14400140-A1-3.csv]] | ||
− | '''White''' | + | '''Blue'''<br> |
+ | [[Media:14399984 5SpotIntensity workbook.xlsx| 14399984 5SpotIntensity workbook.xlsx]] | ||
+ | [[Media:14399988-6 workbook.xlsx| 14399988-6 workbook.xlsx]] | ||
+ | |||
+ | '''Pink'''<br> | ||
+ | [[Media:14400072_new.xlsx]] | ||
+ | [[Media:14399987_new.xlsx]] | ||
+ | |||
+ | '''White'''<br> | ||
[[Media:14400077 spot intensities.csv]] | [[Media:14400077 spot intensities.csv]] | ||
+ | [[Media:14399959 spot intensities.csv]] | ||
==SMILES of hits== | ==SMILES of hits== | ||
− | Copy/paste below the SMILES describing your hits, from the A column of your Excel pilot table. | + | Copy/paste below the SMILES describing your hits, from the A column of your Excel pilot table.<br> |
They look like CNCCN1[C@@H]2CCN(C[C@@H]2CCC1=O)CC3=CC=CS3, for instance. | They look like CNCCN1[C@@H]2CCN(C[C@@H]2CCC1=O)CC3=CC=CS3, for instance. | ||
===T/R=== | ===T/R=== | ||
'''Red''' | '''Red''' | ||
+ | |||
+ | 14399988: | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | C1CN(CCC12[C@@H](C[C@@H]2OCCO)O)CC3=C(C=C(C=C3)C(F)(F)F)F | ||
+ | |||
+ | CN(C)C1=NC(=NC2=C1CCN(C2)C(=O)[C@H]3CCCN3)C4=CC=CC=C4 | ||
+ | |||
+ | C1COC2=C(CN1CC3=CC=C(C=C3)O)C=C(C=C2O)C4=CC(=CC=C4)Cl | ||
+ | |||
+ | CC(=O)N[C@@H]1CN(C[C@H]1C2=CC=C(C=C2)OC)C(=O)CCC3=CN=CC=C3 | ||
+ | |||
+ | |||
+ | |||
+ | 1400077: | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | CC1=NC2=CC=CC=C2N(C1=O)CC(=O)N3CC[C@@H]4[C@H]3CNC4 | ||
+ | |||
+ | CNC1=NC2=C(C=CN2)C(=C1)C3=NC=C(C=C3)CN | ||
+ | |||
+ | CN(C)CC1(CCN(C1)CC2=CC(=C(C=C2)O)C(=O)O)O | ||
+ | |||
+ | CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC2=NC=NC3=C2C=C(S3)C)N | ||
+ | |||
'''Yellow''' | '''Yellow''' | ||
Line 35: | Line 211: | ||
CC1=NN(C(=N1)[C@H](CC2=CC=C(C=C2)O)N)C3=CC=CC4=C3N=CC=C4 | CC1=NN(C(=N1)[C@H](CC2=CC=C(C=C2)O)N)C3=CC=CC4=C3N=CC=C4 | ||
+ | |||
14400113: | 14400113: | ||
+ | |||
C1CN(CCC12CC(=O)N(C2)CC3=CC=C(C=C3)Cl)C(=O)[C@@H]4C[C@H](CN4)O | C1CN(CCC12CC(=O)N(C2)CC3=CC=C(C=C3)Cl)C(=O)[C@@H]4C[C@H](CN4)O | ||
+ | |||
CCOC(=O)C1=COC(=N1)N2CC[C@H]([C@@H](C2)O)N(C)CCC3=CC=CC=N3 | CCOC(=O)C1=COC(=N1)N2CC[C@H]([C@@H](C2)O)N(C)CCC3=CC=CC=N3 | ||
+ | |||
CN(C)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=CC(=CC(=C2)OC)OC | CN(C)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=CC(=CC(=C2)OC)OC | ||
+ | |||
CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C2=NN=NN2C3=CC=CC=C3 | CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C2=NN=NN2C3=CC=CC=C3 | ||
+ | |||
COC1=C(C=CC(=C1)CNCCN2CCNC2=O)OCC(CN3CCCCCCC3)O | COC1=C(C=CC(=C1)CNCCN2CCNC2=O)OCC(CN3CCCCCCC3)O | ||
+ | |||
'''Green''' | '''Green''' | ||
+ | Top 10 hits across slides 14400114 and 14400140 | ||
+ | |||
+ | CCN1C(=CC=N1)S(=O)(=O)N2C[C@@H]3C4=CC=CC=C4OC[C@@]3(C2)C(=O)O | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | CCN(CC1=CC=C(C=C1)C(=O)NC2=C(C=CS2)C#N)[C@H]3COC[C@@H]3O | ||
+ | |||
+ | CC1=C(C(=CC=C1)Cl)S(=O)(=O)NC2=C(N(N=C2C)CC(=O)O)C | ||
+ | |||
+ | CC(=O)NCCNCC1=C(C=C(C=C1)OC)OCC(CN2CCCC2)O | ||
+ | |||
+ | CN1C2=C(C=C(C=C2)C(=O)NCC(F)(F)F)N=C1N3CC[C@@H](C3)O | ||
+ | |||
+ | COC1=C(C=CC(=C1)CNCCN2CCNC2=O)OCC(CN3CCCCCCC3)O | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | CCCC1=NC(=CC(=N1)N2C[C@H]([C@H](C2)CO)CN3CCCCCC3)C | ||
+ | |||
+ | CN1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC(=CS3)CN(C)C | ||
+ | |||
+ | Visualization of top 5: [[Media:Green Team Top 5 Smiles .cds| Green Team Top 5 Smiles .cds]] | ||
'''Blue''' | '''Blue''' | ||
+ | |||
+ | 14399984: | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | C1C[C@@H]([C@@H]1N)NC(=O)C2=CC3=CC=CC=C3OC=C2 | ||
+ | |||
+ | CC1=C(C=CC(=C1)Cl)NC(=O)N2C[C@@H]3CC[C@H](C2)N(C3)C | ||
+ | |||
+ | C1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)C(=O)C3=CC(=O)NC(=O)N3 | ||
+ | |||
+ | C1=CC(=CN=C1)CNC2=NC3=C(C=CN3)C(=C2)C4=NC=C(C=C4)N | ||
+ | |||
+ | 14399988: | ||
+ | |||
+ | C1C(C2=C(NC1=O)N=C(C=C2)N)C3=CN(N=C3)C4=CC=C(C=C4)Cl | ||
+ | |||
+ | CNCCN1[C@@H]2CCN(C[C@@H]2CCC1=O)C(=O)/C=C/C3=CC=CC=C3 | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | C[C@H]([C@@H](C(=O)N1CCC2=C(C1)C=C(C=C2)S(=O)(=O)NC3CCC3)N)O | ||
+ | |||
+ | CCN1C=CN=C1C2CCN(CC2)C(=O)CNC(=O)N | ||
'''Pink''' | '''Pink''' | ||
Line 123: | Line 353: | ||
'''Purple''' | '''Purple''' | ||
+ | 14400128-7 | ||
+ | |||
+ | C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=C(N=CC=C3)N | ||
+ | |||
+ | C1CCN(C1)C2=CC=CC(=C2)CNC(=O)C3=CN(N=N3)C4CCC(CC4)N | ||
+ | |||
+ | C1CNCCC1(C2=CC=C(C=C2)C3=CC(=NC4=C3C=CN4)N)O | ||
+ | |||
+ | CC1=C[C@@H](N([C@H](C1)CC=C)C(=O)C(=O)NC2=NOC(=C2)C)CC=C | ||
+ | |||
+ | C[C@@H]1C=CC[C@H](N1C(=O)C2=CC3=C(CCCC3)NC2=O)CC=C | ||
+ | |||
+ | C[C@@H](CO)NC(=O)C1=C(C=CC(=C1)OC)OC2CCN(CC2)C3CCCC3 | ||
+ | |||
+ | C1CC(CNC1)CN2C=C(N=N2)C(=O)N3CCN(CC3)S(=O)(=O)N | ||
+ | |||
+ | C1CCC2=NN=C(N2CC1)CNC(=O)[C@@]34CNC[C@@H]3CN(C4)C5CCCC5 | ||
+ | |||
+ | CC(=CCC/C(=C/CN1CC[C@H]([C@@H](C1)O)NC(=O)C2=CC=NC=C2)/C)C | ||
+ | |||
+ | CN1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=C(C=C3)SC | ||
+ | |||
+ | 14399983-1 | ||
+ | |||
+ | COCCNC1=NC2=C(C=CN2)C(=C1)C3=NC=CC(=N3)N | ||
+ | |||
+ | C1CC2=CC=CC=C2C(C3=CC=CC=C31)CC(=O)NCC4=NN=C(S4)N | ||
+ | |||
+ | CC(C)[C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)C2=C(C=CS2)N | ||
+ | |||
+ | CC(C1CCN(CC1)C(=O)C2=C(C(=CC=C2)O)O)N3CCOCC3 | ||
+ | |||
+ | CC1=C(C(=NN1CCO)C)NC(=O)CCC2=NN3CCNCC3=C2 | ||
+ | |||
+ | C1CC(CCC1C2CC(=O)N=C3C2=CC4=CNNC4=C3)N | ||
+ | |||
+ | CC1=CC(=C(C=C1)NC(=O)CC(=O)N[C@@H](CC2=CC=CC=C2)CO)C | ||
+ | |||
+ | COC1=CC=CC(=C1)C2=C(C=NN2)C(=O)NCCNS(=O)(=O)C | ||
+ | |||
+ | C1=CNC2=C1C(=CC(=N2)N)C3=CSC(=C3)C(=O)O | ||
+ | |||
+ | CC1=C(C=CC=C1O)C(=O)N2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)CC(C)C | ||
+ | |||
+ | C/C(=C\C1=C(C=CC(=C1)Cl)O)/CN2C[C@@H](C[C@H]2C(=O)OC)N(C)C | ||
+ | |||
+ | CCN(CC)C(=O)[C@@H]1C[C@H](CN1CC2=CN=CN2)NC(=O)C3=C(NC=C3)C | ||
+ | |||
+ | CN(C)CC1=C/C(=C\2/C3=C(C4=C(CC3)NC=C4)NC(=C2C#N)N)/C=CC1=O | ||
+ | |||
+ | COC[C@@H]1CCCN1C(=O)NC2=C(C=C(C=C2)Cl)C(F)(F)F | ||
'''White''' | '''White''' | ||
Line 198: | Line 479: | ||
===W/F=== | ===W/F=== | ||
'''Red''' | '''Red''' | ||
+ | 14400129: | ||
+ | |||
+ | C=CC1=CC=C(C=C1)C(=O)N2CC[C@H]3CC[C@@H](C2)N3 | ||
+ | |||
+ | C1CN(C[C@H]([C@@H]1N2CCN(CC2)C3=CC=CC=C3F)O)C4=CC(=NC=N4)N | ||
+ | |||
+ | C1CCN(CC1)CC2(CCN(C2)CC3=CC=CC(=C3)CCN)O | ||
+ | |||
+ | CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C2=CC=C(C=C2)C=C)N | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | C1CNCCC1(C2=CC=C(C=C2)C3=CC(=NC4=C3C=CN4)N)O | ||
+ | |||
+ | 14400081: | ||
+ | |||
+ | COC1=NC(=NC(=C1)C2=CC(=NC3=C2C=CN3)NCC4=CC=NC=C4)N | ||
+ | |||
+ | CC1=C(SC=C1)[C@@H]2CCN(C[C@H]2O)C(=O)C3=CC(=NC(=N3)N)C(C)C | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | CN1C[C@@H]2CC[C@@H](N2C(=O)NC3=CC=CC(=C3)C#N)CC1=O | ||
+ | |||
+ | CC1=CC(=CC=C1)CC2(CC2)NC(=O)[C@@H]3C[C@H](CNC3)C(=O)N4CCCC4 | ||
'''Yellow''' | '''Yellow''' | ||
+ | 14400128: | ||
+ | |||
+ | C=CC1=CC=C(C=C1)C(=O)N2CC[C@H]3CC[C@@H](C2)N3 | ||
+ | |||
+ | CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C2=CC=C(C=C2)C=C)N | ||
+ | |||
+ | C1CCN(CC1)CC2(CCN(C2)CC3=CC=CC(=C3)CCN)O | ||
+ | |||
+ | C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=C(N=CC=C3)N | ||
+ | |||
+ | C1CCN(C1)C2=CC=CC(=C2)CNC(=O)C3=CN(N=N3)C4CCC(CC4)N | ||
+ | |||
+ | 14399959: | ||
+ | |||
+ | CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCC3)N4CCCC4)C | ||
+ | |||
+ | CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCCC3)N(C)C)C | ||
+ | |||
+ | CCN(CC)C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C2=CC3=C(C=C2)OC(=C3)C | ||
+ | |||
+ | C1CC2=CC=CC=C2N(C1)CCNCC3(CCNC3)O | ||
+ | |||
+ | C1CCN(C1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC=N3 | ||
'''Green''' | '''Green''' | ||
+ | |||
+ | 14399950: | ||
+ | |||
+ | C1CCN(CC1)CC(COC2=CC=C(C=C2)CN3CC(C3)O)O | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | COC1=C(C=CC(=C1)CN2CCC2)OCC(CN3CCCC3)O | ||
+ | |||
+ | CO[C@H]1[C@@H](C2=CC=CC=C2C13CCN(CC3)CC4=CC5=C(C=C4)OCO5)NC(=O)CC6=CC=CC=C6 | ||
+ | |||
+ | CC(C)C(=O)N[C@@H]1C[C@H](N(C1)CC2=CC=CC=C2C(F)(F)F)C(=O)OC | ||
+ | |||
+ | 14400143: | ||
+ | |||
+ | CC1=NC=C2CNCCC2=C1CNC(=O)C3=C(C=CC4=CC=CC=C43)O | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | C1CC(CCC1NC(=O)C2=CC=CC3=NN=NN32)N4C=NN=C4 | ||
+ | |||
+ | COCCN1CCCC(C1=O)(CN2CCC3(CC2)C(=O)NC4=CC=CC=C4N3)O | ||
+ | |||
+ | C1CC(CN(C1)C2=NC(=NC3=C2CCNCC3)N)CN4CCCC4=O | ||
+ | |||
+ | |||
'''Blue''' | '''Blue''' | ||
+ | |||
+ | Slide 14400147: | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | C1=CC(=NC=C1C2=CC(=NC3=C2C=CN3)NCCO)N | ||
+ | |||
+ | CCC1=CN=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCC3)C | ||
+ | |||
+ | CN1C=CN=C1CN2C[C@H]([C@H](C2)CO)CN3CCCCCC3 | ||
+ | |||
+ | C1CC(CCC1N)N2C=C(N=N2)C(=O)NCCCNC3=CN=CC=C3 | ||
+ | |||
+ | Slide 14399951: | ||
+ | |||
+ | C1CNCC(C12CCN(CC2)C3=CC=CC(=N3)C(=O)N)CO | ||
+ | |||
+ | C1CCN(CC1)CC(COC2=CC=C(C=C2)CN3CC(C3)O)O | ||
+ | |||
+ | O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | |||
+ | C1=CC(=CC(=C1)CCN)C2=CC(=NC3=C2C=CN3)NCCO | ||
+ | |||
+ | C1CCC(=O)N(CC1)CC(=O)N2CCN(CC(C2)O)CC3=CC=CC=C3 | ||
+ | |||
+ | |||
'''Pink''' | '''Pink''' | ||
+ | Slide 14399947 | ||
+ | CC1=CC2=C(C=C1)N(C(=C2)C(=O)NCC(COC3=CC=C(C=C3)OC)O)C | ||
+ | |||
+ | C[C@@H]1C[C@H](NC(=S)N1)C(=O)NCC2CC3=CC=CC(=C3O2)C4=CC=CC=C4C(F)(F)F | ||
+ | |||
+ | CN1C(=CC=N1)CCNC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3CCOC3 | ||
+ | |||
+ | C1=CNC2=C1C(=CC(=N2)NCC3=CC=NC=C3)C4=CC(=C(N=C4)N)Cl | ||
+ | |||
+ | CCC[C@H]1CN(C[C@@H]1NC2=NC(=CN=C2)C(=O)N(C)C)C(=O)C | ||
+ | |||
+ | Slide 14400146 | ||
+ | CC1=NOC(=C1)C[C@@H]2COC[C@@H]2NC(=O)C3=C(C=CC(=C3)S(=O)(=O)N)OC | ||
+ | |||
+ | CC1=CC(=NO1)NS(=O)(=O)C2=CC3=C(CCN(C3)C(=O)[C@@H]4CCCO4)C=C2 | ||
+ | |||
+ | C1=CC(=NC=C1C2=CC(=NC3=C2C=CN3)NCCO)N | ||
+ | |||
+ | C1CN(CC1N)C2=NC(=NC3=C2CCNC3)C4=CN=CC=C4 | ||
+ | |||
+ | CCC1=CN=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCC3)C | ||
+ | |||
+ | |||
+ | |||
'''Purple''' | '''Purple''' | ||
+ | |||
+ | 14399980 - rapamycin could not be discerned. | ||
+ | |||
+ | 14400082: | ||
+ | |||
+ | C[C@@H]1CN(CCN1)C2=CC(=NC3=CC(=NN32)C)C(C)C | ||
+ | \C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 | ||
+ | C1CCC2=C(C1)C=C(C=N2)C(=O)N[C@@H]3CCCNC3 | ||
+ | C1CNC[C@H]1NC(=O)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CC=N3 | ||
+ | C1=CC=C(C(=C1)CCCNCC2=CN(C3=CC=CC=C32)CCC(=O)N)O | ||
+ | COC1=NC(=NC(=C1)C2=CC(=NC3=C2C=CN3)NCC4=CC=NC=C4)N |
Latest revision as of 15:23, 13 March 2017
Contents
GAL and TIF files for SMM screen data analysis
Here are the class's .gal files.
You can find your scan images and set number(s) in this table:
team | slide1 | slide2 |
T/R | ||
red | 14399983, set 1 | 14400077, set 4 |
yellow | 14400113, set 2 | 14400139, set 3 |
green | 14400114, set 2 | 14400140, set 3 |
blue | 14399984, set 5 | 14399988, set 6 |
pink | 14400072, set 5 | 14399987, set 6 |
purple | 14399983, set 1 | 14400128, set 7 |
white | 14400077, set 4 | 14399959, set 8 |
W/F | ||
red | 14400129, set 7 | 14400081, set 9 |
yellow | 14400128, set 7 | 14399959, set 8 |
green | 14400143, set 11 | 14399950, set 12 |
blue | 14400147, set 10 | 14399951, set 12 |
pink | 14400146, set 10 | 14399947, set 11 |
purple | 14399980, set 8 | 14400082, set 9 |
Top hits analyzed by Rob Wilson
Your dedicated and brilliant TA Rob Wilson manually confirmed the top-ranking ~1000 compounds of the class's SMM screen. 72 can be recognized as hits with high confidence, and in total, 134 would be worth a hypothetical secondary screen. This corresponds to hit rate of about 0.15%, low and reasonable in the Koehler Lab's viewpoint. The conserved structures Rob discussed in class are: a 7-azaindole and a 3,4 cis pyrrolidine with a nearby tertiary amine non-aromatic heterocycle.
The top 2000 hits have been curated and compiled in this spreadsheet.
You'll find in this table more details about your individual slides results, with not only robust z scores but also fluorescence spots and chemical structures:
team | slide1 | slide2 |
T/R | ||
red | 14399983 | 14400077 |
yellow | 14400113 | 14400139 |
green | 14400114 | 14400140 |
blue | 14399984 | 14399988 |
pink | 14400072 | 14399987 |
purple | 14399983 | 14400128 |
white | 14400077 | 14399959 |
W/F | ||
red | 14400129 | 14400081 |
yellow | 14400128 | 14399959 |
green | 14400143 | 14399950 |
blue | 14400147 | 14399951 |
pink | 14400146 | 14399947 |
purple | 14399980 | 14400082 |
CSV and pivot tables for Rob
T/R
Red
Media:14400077-4.csv
Media:14399983-1.csv
Yellow
14400113 spot intensities.csv
14400139 spot intensities.csv
Green
14400114 A1-2.csv
14400140-A1-3.csv
Blue
14399984 5SpotIntensity workbook.xlsx
14399988-6 workbook.xlsx
Pink
Media:14400072_new.xlsx
Media:14399987_new.xlsx
White
Media:14400077 spot intensities.csv
Media:14399959 spot intensities.csv
SMILES of hits
Copy/paste below the SMILES describing your hits, from the A column of your Excel pilot table.
They look like CNCCN1[C@@H]2CCN(C[C@@H]2CCC1=O)CC3=CC=CS3, for instance.
T/R
Red
14399988:
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
C1CN(CCC12[C@@H](C[C@@H]2OCCO)O)CC3=C(C=C(C=C3)C(F)(F)F)F
CN(C)C1=NC(=NC2=C1CCN(C2)C(=O)[C@H]3CCCN3)C4=CC=CC=C4
C1COC2=C(CN1CC3=CC=C(C=C3)O)C=C(C=C2O)C4=CC(=CC=C4)Cl
CC(=O)N[C@@H]1CN(C[C@H]1C2=CC=C(C=C2)OC)C(=O)CCC3=CN=CC=C3
1400077:
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
CC1=NC2=CC=CC=C2N(C1=O)CC(=O)N3CC[C@@H]4[C@H]3CNC4
CNC1=NC2=C(C=CN2)C(=C1)C3=NC=C(C=C3)CN
CN(C)CC1(CCN(C1)CC2=CC(=C(C=C2)O)C(=O)O)O
CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC2=NC=NC3=C2C=C(S3)C)N
Yellow
14400139:
CCN(CCO)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N)C
CCC1=C(C2=CC(=CC(=C2N1)CNC(=O)C3=CC(=NC=C3)N)F)C
COC\1=CC(=O)C=C/C1=C/2\C3=C(C4=C(C3)C(=CC=C4)O)NC(=C2C#N)N
CCCOC1=C(C=C(C=C1)C(=O)N[C@H]2COC[C@H]2CC3=CC(=NO3)C)Cl
CC1=NN(C(=N1)[C@H](CC2=CC=C(C=C2)O)N)C3=CC=CC4=C3N=CC=C4
14400113:
C1CN(CCC12CC(=O)N(C2)CC3=CC=C(C=C3)Cl)C(=O)[C@@H]4C[C@H](CN4)O
CCOC(=O)C1=COC(=N1)N2CC[C@H]([C@@H](C2)O)N(C)CCC3=CC=CC=N3
CN(C)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=CC(=CC(=C2)OC)OC
CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C2=NN=NN2C3=CC=CC=C3
COC1=C(C=CC(=C1)CNCCN2CCNC2=O)OCC(CN3CCCCCCC3)O
Green
Top 10 hits across slides 14400114 and 14400140
CCN1C(=CC=N1)S(=O)(=O)N2C[C@@H]3C4=CC=CC=C4OC[C@@]3(C2)C(=O)O
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
CCN(CC1=CC=C(C=C1)C(=O)NC2=C(C=CS2)C#N)[C@H]3COC[C@@H]3O
CC1=C(C(=CC=C1)Cl)S(=O)(=O)NC2=C(N(N=C2C)CC(=O)O)C
CC(=O)NCCNCC1=C(C=C(C=C1)OC)OCC(CN2CCCC2)O
CN1C2=C(C=C(C=C2)C(=O)NCC(F)(F)F)N=C1N3CC[C@@H](C3)O
COC1=C(C=CC(=C1)CNCCN2CCNC2=O)OCC(CN3CCCCCCC3)O
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
CCCC1=NC(=CC(=N1)N2C[C@H]([C@H](C2)CO)CN3CCCCCC3)C
CN1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC(=CS3)CN(C)C
Visualization of top 5: Green Team Top 5 Smiles .cds
Blue
14399984:
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
C1C[C@@H]([C@@H]1N)NC(=O)C2=CC3=CC=CC=C3OC=C2
CC1=C(C=CC(=C1)Cl)NC(=O)N2C[C@@H]3CC[C@H](C2)N(C3)C
C1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)C(=O)C3=CC(=O)NC(=O)N3
C1=CC(=CN=C1)CNC2=NC3=C(C=CN3)C(=C2)C4=NC=C(C=C4)N
14399988:
C1C(C2=C(NC1=O)N=C(C=C2)N)C3=CN(N=C3)C4=CC=C(C=C4)Cl
CNCCN1[C@@H]2CCN(C[C@@H]2CCC1=O)C(=O)/C=C/C3=CC=CC=C3
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
C[C@H]([C@@H](C(=O)N1CCC2=C(C1)C=C(C=C2)S(=O)(=O)NC3CCC3)N)O
CCN1C=CN=C1C2CCN(CC2)C(=O)CNC(=O)N
Pink
14400072:
C1C(CC2=CC=CC=C21)N3C(=NC(=N3)C4=CC=C(C=C4)C(=O)N)CNC(=O)N
CC1=C(C=C(C=C1)C(=O)NC2CCC(CC2)N3C=NN=C3)N4CCNC4=O
C1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CN=CC=C3
C1=CC(=CN=C1)CNC2=NC3=C(C=CN3)C(=C2)C4=NC=C(C=C4)N
C1=C/C(=C\2/C=C(NC3=C2C=CN3)NCCO)/C=C4C1=CC(=O)C=C4
C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CN=CC=C3
CC1=NC(=O)C=C(N1)C2CCN(CC2)C(=O)[C@@H]3C[C@H]4C[C@@H]3C=C4
C1CN(CC2=C1C(=O)N=C(N2)C3=CC=CC=N3)C(=O)[C@@H]4CC(CN4)(F)F
CN(C)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=CC(=C(C=C2)N3CCCC3)Cl
C1CCN(CC1)[C@H]2COC[C@@H]2NC3=NC4=C(C=C3)C=CN4
CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC3=CC=CC=C3O
CC1=CN=C(N=C1NC[C@@H]2CCCN3[C@@H]2CCCC3)N
CC(C(=O)O)OC1=C(C=C(C=C1)C2=CC(=NC3=C2C=CN3)N)Cl
CC1=CN=C(N=C1NCC[C@@H]2C[C@H]3C[C@@H]2C=C3)N
C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)C(=O)CCCN3C=CN=C3
C1CN(C[C@H]1O)C2=NC3=C(C=CN3)C(=C2)Cl
C1=CC(=CC=C1C2=CC(=NC3=C2C=CN3)N)C4=CSC(=N4)N
C1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)C(=O)C3=CC=C(O3)CN4C=CN=C4
14399987:
C1C(C2=C(NC1=O)N=C(C=C2)N)C3=CN(N=C3)C4=CC=C(C=C4)Cl
CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)C2=CNC(=O)C=N2
CC1=CC2=CC=CC=C2N1CCC(=O)N3CCC4(CC3)[C@@H](C[C@@H]4OCCO)O
C1CN(C2=CC=CC=C21)CCCNCC3(CCNC3)O
C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2CN(C3)C(=O)NC4=CC(=CC(=C4F)F)F
CCCC1=CC(=NC(=N1)C)N2CCC(CC2)N[C@H]3CC4=CC=CC=C4[C@@H]3N
COC1=CC(=CC=C1)OCC2=CC(=NN2)C(=O)N3[C@@H]4CC[C@H]3CC(C4)O
CCC1=NC(=C(N1)C)[C@H]2CN(C[C@@H]2C(=O)NCC34CCCN3CCC4)C
COCCNC1=NC2=C(C=CN2)C(=C1)C3=CC=C(C=C3)C4(CCNCC4)O
COC1=NC(=NC(=C1)C2=CC(=NC3=C2C=CN3)NC4CCCC4)N
C1CNCCC1NC2=NC3=C(C=CN3)C(=C2)C4=CC(=CN=C4)C(=O)N
C1CCC(C1)NC2=NC3=C(C=CN3)C(=C2)C4=CC(=CC=C4)CCN
COCCNC1=NC2=C(C=CN2)C(=C1)C3=CC=C(C=C3)C4=CN=C(N4)N
C1[C@H]([C@@H](CN1C(=O)C2=CN=C3N(C2=O)C=CS3)C(=O)O)C4=CC=CC=C4
CC1=C(C=C(C=C1)C(=O)N2CC[C@@H]([C@@H](C2)CCC(=O)O)N3CCN(CC3)C)O
CN1CCN2C[C@H](C[C@H]2C1)NC(=O)C3=CC=CC(=C3)C4=CNN=C4
Purple 14400128-7
C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=C(N=CC=C3)N
C1CCN(C1)C2=CC=CC(=C2)CNC(=O)C3=CN(N=N3)C4CCC(CC4)N
C1CNCCC1(C2=CC=C(C=C2)C3=CC(=NC4=C3C=CN4)N)O
CC1=C[C@@H](N([C@H](C1)CC=C)C(=O)C(=O)NC2=NOC(=C2)C)CC=C
C[C@@H]1C=CC[C@H](N1C(=O)C2=CC3=C(CCCC3)NC2=O)CC=C
C[C@@H](CO)NC(=O)C1=C(C=CC(=C1)OC)OC2CCN(CC2)C3CCCC3
C1CC(CNC1)CN2C=C(N=N2)C(=O)N3CCN(CC3)S(=O)(=O)N
C1CCC2=NN=C(N2CC1)CNC(=O)[C@@]34CNC[C@@H]3CN(C4)C5CCCC5
CC(=CCC/C(=C/CN1CC[C@H]([C@@H](C1)O)NC(=O)C2=CC=NC=C2)/C)C
CN1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=C(C=C3)SC
14399983-1
COCCNC1=NC2=C(C=CN2)C(=C1)C3=NC=CC(=N3)N
C1CC2=CC=CC=C2C(C3=CC=CC=C31)CC(=O)NCC4=NN=C(S4)N
CC(C)[C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)C2=C(C=CS2)N
CC(C1CCN(CC1)C(=O)C2=C(C(=CC=C2)O)O)N3CCOCC3
CC1=C(C(=NN1CCO)C)NC(=O)CCC2=NN3CCNCC3=C2
C1CC(CCC1C2CC(=O)N=C3C2=CC4=CNNC4=C3)N
CC1=CC(=C(C=C1)NC(=O)CC(=O)N[C@@H](CC2=CC=CC=C2)CO)C
COC1=CC=CC(=C1)C2=C(C=NN2)C(=O)NCCNS(=O)(=O)C
C1=CNC2=C1C(=CC(=N2)N)C3=CSC(=C3)C(=O)O
CC1=C(C=CC=C1O)C(=O)N2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)CC(C)C
C/C(=C\C1=C(C=CC(=C1)Cl)O)/CN2C[C@@H](C[C@H]2C(=O)OC)N(C)C
CCN(CC)C(=O)[C@@H]1C[C@H](CN1CC2=CN=CN2)NC(=O)C3=C(NC=C3)C
CN(C)CC1=C/C(=C\2/C3=C(C4=C(CC3)NC=C4)NC(=C2C#N)N)/C=CC1=O
COC[C@@H]1CCCN1C(=O)NC2=C(C=C(C=C2)Cl)C(F)(F)F
White
14400077:
CNC1=NC2=C(C=CN2)C(=C1)C3=NC=C(C=C3)CN
CC1=NC2=CC=CC=C2N(C1=O)CC(=O)N3CC[C@@H]4[C@H]3CNC4
CN(C)CC1(CCN(C1)CC2=CC(=C(C=C2)O)C(=O)O)O
CC(C)CC1=NN(C(=C1)C(=O)N[C@@H](CC(C)C)CO)C
C1=CC=C2C(=C1)C(=CC(=N2)C3=CC(=NC4=C3C=CN4)NCCO)C(=O)O
C1CCC(C1)NC2=NC3=C(C=CN3)C(=C2)C4=CC=C(C=C4)C5=CN=C(N5)N
COC1=C(C=C(C=C1)C2=CC(=NC3=C2C=CN3)NCCO)C(F)(F)F
CC1=CC=C(C=C1)NC(C)(C2=CC=CC=C2)C(=O)NCCC3=NN=C(S3)N
C1CN(CCC1OC2=CC=CC(=C2)C(F)(F)F)C(=O)C3[C@H]4[C@@H]3CNC4
CN1C[C@@H]2CC[C@@H](N2C(=O)NC3=CC=CC=C3C4=CC(=CC=C4)OC)CC1=O
C1CCN2C(=NN=C2CNC(=O)C3=CN(N=N3)C4CCC(CC4)N)C1
CN(C)CC1=CSC(=C1)CN2C[C@H]([C@H](C2)CO)CN3CCCCCC3
C1CCCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC4=C(C=C3)NC=C4
CCNC(=O)C1=CC=CC(=C1)C2=CC(=NC3=C2C=CN3)NCCO
CCN1C=CC2=C(C=CC=C21)CN3[C@@H]4CC[C@H]3CNC(=O)C4
14399959:
CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCC3)N4CCCC4)C
CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCCC3)N(C)C)C
CCN(CC)C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C2=CC3=C(C=C2)OC(=C3)C
C1CC2=CC=CC=C2N(C1)CCNCC3(CCNC3)O
C1CCN(C1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC=N3
CC1=NN(C=C1[C@@H]2C[C@@H](C[C@@H](O2)CCC3=CC=CC=C3)NC(=O)C)CC=C
C1C=CC[C@@H]2[C@H]1CN(C2)C(=O)C3=CC=C(O3)CO
CC1=C(N=CN=C1N2C[C@H]([C@H](C2)CO)CN3CCCC3)C
CCCC1=CN=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCC(CC3)O)C
CCC1=NN=C(S1)NC(=O)C(=O)N2[C@@H](C=CC[C@H]2CC=C)C
CCC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN(C)C)C)C
C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC(=C3)C#N
C[C@@H]1CN(C[C@@H](O1)C)CCC(=O)NCCC2CN(CCO2)C
CC(C)OC1=NC(=NC(=C1)C2=CC(=NC3=C2C=CN3)NCCO)N
CC1=CC=C(O1)CN2C[C@H]([C@H](C2)CO)CN3CCOCC3
CN(C)C[C@@H]1CN(C[C@@H]1CO)CC2=C(N=CC=C2)N
CN(C)[C@@H]1C[C@H](N(C1)C(=O)CSCCN2CCCC2)CO
CN1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC(=C3)C4=CC=CO4
W/F
Red 14400129:
C=CC1=CC=C(C=C1)C(=O)N2CC[C@H]3CC[C@@H](C2)N3
C1CN(C[C@H]([C@@H]1N2CCN(CC2)C3=CC=CC=C3F)O)C4=CC(=NC=N4)N
C1CCN(CC1)CC2(CCN(C2)CC3=CC=CC(=C3)CCN)O
CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C2=CC=C(C=C2)C=C)N
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
C1CNCCC1(C2=CC=C(C=C2)C3=CC(=NC4=C3C=CN4)N)O
14400081:
COC1=NC(=NC(=C1)C2=CC(=NC3=C2C=CN3)NCC4=CC=NC=C4)N
CC1=C(SC=C1)[C@@H]2CCN(C[C@H]2O)C(=O)C3=CC(=NC(=N3)N)C(C)C
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
CN1C[C@@H]2CC[C@@H](N2C(=O)NC3=CC=CC(=C3)C#N)CC1=O
CC1=CC(=CC=C1)CC2(CC2)NC(=O)[C@@H]3C[C@H](CNC3)C(=O)N4CCCC4
Yellow 14400128:
C=CC1=CC=C(C=C1)C(=O)N2CC[C@H]3CC[C@@H](C2)N3
CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C2=CC=C(C=C2)C=C)N
C1CCN(CC1)CC2(CCN(C2)CC3=CC=CC(=C3)CCN)O
C1CCN(CC1)C[C@@H]2CN(C[C@@H]2CO)CC3=C(N=CC=C3)N
C1CCN(C1)C2=CC=CC(=C2)CNC(=O)C3=CN(N=N3)C4CCC(CC4)N
14399959:
CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCC3)N4CCCC4)C
CC1=C(N=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCCC3)N(C)C)C
CCN(CC)C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C2=CC3=C(C=C2)OC(=C3)C
C1CC2=CC=CC=C2N(C1)CCNCC3(CCNC3)O
C1CCN(C1)C[C@@H]2CN(C[C@@H]2CO)CC3=CC=CC=N3
Green
14399950:
C1CCN(CC1)CC(COC2=CC=C(C=C2)CN3CC(C3)O)O
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
COC1=C(C=CC(=C1)CN2CCC2)OCC(CN3CCCC3)O
CO[C@H]1[C@@H](C2=CC=CC=C2C13CCN(CC3)CC4=CC5=C(C=C4)OCO5)NC(=O)CC6=CC=CC=C6
CC(C)C(=O)N[C@@H]1C[C@H](N(C1)CC2=CC=CC=C2C(F)(F)F)C(=O)OC
14400143:
CC1=NC=C2CNCCC2=C1CNC(=O)C3=C(C=CC4=CC=CC=C43)O
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
C1CC(CCC1NC(=O)C2=CC=CC3=NN=NN32)N4C=NN=C4
COCCN1CCCC(C1=O)(CN2CCC3(CC2)C(=O)NC4=CC=CC=C4N3)O
C1CC(CN(C1)C2=NC(=NC3=C2CCNCC3)N)CN4CCCC4=O
Blue
Slide 14400147:
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
C1=CC(=NC=C1C2=CC(=NC3=C2C=CN3)NCCO)N
CCC1=CN=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCC3)C
CN1C=CN=C1CN2C[C@H]([C@H](C2)CO)CN3CCCCCC3
C1CC(CCC1N)N2C=C(N=N2)C(=O)NCCCNC3=CN=CC=C3
Slide 14399951:
C1CNCC(C12CCN(CC2)C3=CC=CC(=N3)C(=O)N)CO
C1CCN(CC1)CC(COC2=CC=C(C=C2)CN3CC(C3)O)O
O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4
C1=CC(=CC(=C1)CCN)C2=CC(=NC3=C2C=CN3)NCCO
C1CCC(=O)N(CC1)CC(=O)N2CCN(CC(C2)O)CC3=CC=CC=C3
Pink Slide 14399947 CC1=CC2=C(C=C1)N(C(=C2)C(=O)NCC(COC3=CC=C(C=C3)OC)O)C
C[C@@H]1C[C@H](NC(=S)N1)C(=O)NCC2CC3=CC=CC(=C3O2)C4=CC=CC=C4C(F)(F)F
CN1C(=CC=N1)CCNC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3CCOC3
C1=CNC2=C1C(=CC(=N2)NCC3=CC=NC=C3)C4=CC(=C(N=C4)N)Cl
CCC[C@H]1CN(C[C@@H]1NC2=NC(=CN=C2)C(=O)N(C)C)C(=O)C
Slide 14400146 CC1=NOC(=C1)C[C@@H]2COC[C@@H]2NC(=O)C3=C(C=CC(=C3)S(=O)(=O)N)OC
CC1=CC(=NO1)NS(=O)(=O)C2=CC3=C(CCN(C3)C(=O)[C@@H]4CCCO4)C=C2
C1=CC(=NC=C1C2=CC(=NC3=C2C=CN3)NCCO)N
C1CN(CC1N)C2=NC(=NC3=C2CCNC3)C4=CN=CC=C4
CCC1=CN=C(N=C1N2C[C@H]([C@H](C2)CO)CN3CCCCC3)C
Purple
14399980 - rapamycin could not be discerned.
14400082:
C[C@@H]1CN(CCN1)C2=CC(=NC3=CC(=NN32)C)C(C)C \C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4 C1CCC2=C(C1)C=C(C=N2)C(=O)N[C@@H]3CCCNC3 C1CNC[C@H]1NC(=O)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CC=N3 C1=CC=C(C(=C1)CCCNCC2=CN(C3=CC=CC=C32)CCC(=O)N)O
COC1=NC(=NC(=C1)C2=CC(=NC3=C2C=CN3)NCC4=CC=NC=C4)N