Difference between revisions of "Talk:20.109(S17):Module 1"

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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 files for SMM screen data analysis==
+
==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'''
+
 
−
[[Media:14400113 spot intensities.csv 14400113 spot intensities.csv]]
+
'''Red''' <br>
 +
[[Media:14400077-4.csv]]
 +
[[Media:14399983-1.csv]]
 +
 
 +
'''Yellow'''<br>
 +
[[Media:14400113 spot intensities.csv| 14400113 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]]
 +
 
 +
'''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: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'''
  
−
Top 5 Hits for Slide 14400113:
+
14400139:
  
 
CCN(CCO)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N)C
 
CCN(CCO)C[C@@H]1CN(C[C@@H]1CO)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N)C
Line 30: 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:
 +
 +
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'''
 
'''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 111: 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'''
 +
 
14400077:
 
14400077:
  
Line 146: Line 440:
  
 
14399959:
 
14399959:
−
 
−
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=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)CN3CCCCC3)N4CCCC4)C
Line 187: 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

20.109(S17): Laboratory Fundamentals of Biological Engineering

KoehlerDotBanner.png

Schedule Spring 2017        Announcements        Assignments        Homework        Communication
       1. High-throughput ligand screening        2. Gene expression engineering        3. Biomaterials engineering              

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
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