Trequinsin_BBB #453 Output Download CSV

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Gene Protein
 
  The docking scores are in the AutoDock Vina metric.
5HT1A_HUMAN

Docking Scores:
-9.08 -7.33 -8.41
Similarity Score:
40.68%
Best Match:
CHEMBL3884778
Prediction Result:
Inactive69.87%

5HT1B_HUMAN

Docking Scores:
-10.44 -10.51 -8.39
Similarity Score:
34.96%
Best Match:
CHEMBL364056
Prediction Result:
N/A

5HT1D_HUMAN

Docking Scores:
-9.59 -9.39 -9.23
Similarity Score:
34.96%
Best Match:
CHEMBL364056
Prediction Result:
N/A

5HT1E_HUMAN

Docking Scores:
-9.60 -8.65 -8.55
Similarity Score:
25.93%
Best Match:
CHEMBL4210782
Prediction Result:
Inactive64.43%

5HT1F_HUMAN

Docking Scores:
-10.12 -10.55 -9.51
Similarity Score:
27.09%
Best Match:
CHEMBL365405
Prediction Result:
Inactive55.48%

5HT2A_HUMAN

Docking Scores:
-9.88 -9.44
Similarity Score:
36.09%
Best Match:
CHEMBL4469813
Prediction Result:
N/A

5HT2B_HUMAN

Docking Scores:
-9.99 -11.58 -10.13
Similarity Score:
35.57%
Best Match:
CHEMBL401509
Prediction Result:
N/A

5HT2C_HUMAN

Docking Scores:
-10.35 -9.73
Similarity Score:
37.30%
Best Match:
CHEMBL4092042
Prediction Result:
N/A

5HT4R_HUMAN

Docking Scores:
-10.08 -9.62 -9.11
Similarity Score:
30.34%
Best Match:
CHEMBL571799
Prediction Result:
Inactive63.49%

5HT5A_HUMAN

Docking Scores:
-7.29 -8.06 -8.28
Similarity Score:
32.20%
Best Match:
CHEMBL1784694
Prediction Result:
Inactive61.01%

5HT6R_HUMAN

Docking Scores:
-8.39 -8.77 -8.60
Similarity Score:
39.22%
Best Match:
CHEMBL4471755
Prediction Result:
Active66.74%

5HT7R_HUMAN

Docking Scores:
-10.46 -10.28 -9.38
Similarity Score:
40.68%
Best Match:
CHEMBL3884778
Prediction Result:
Active64.36%

AA1R_HUMAN

Docking Scores:
-9.37 -9.69 -7.88
Similarity Score:
43.89%
Best Match:
CHEMBL1800788
Prediction Result:
N/A

AA2AR_HUMAN

Docking Scores:
-8.74 -8.56 -10.23
Similarity Score:
43.87%
Best Match:
CHEMBL260179
Prediction Result:
N/A

AA2BR_HUMAN

Docking Scores:
-9.82 -11.09 -10.38
Similarity Score:
43.87%
Best Match:
CHEMBL260179
Prediction Result:
Inactive50.72%

AA3R_HUMAN

Docking Scores:
-4.10 7.23 -5.53
Similarity Score:
43.89%
Best Match:
CHEMBL1800788
Prediction Result:
Inactive99.99%

ACM1_HUMAN

Docking Scores:
-3.70 14.60
Similarity Score:
42.80%
Best Match:
CHEMBL12089
Prediction Result:
N/A

ACM2_HUMAN

Docking Scores:
-8.73 -9.16 -6.54
Similarity Score:
32.26%
Best Match:
CHEMBL296419
Prediction Result:
Inactive59.89%

ACM3_HUMAN

Docking Scores:
-9.34 -8.47 -10.21
Similarity Score:
32.65%
Best Match:
CHEMBL3645319
Prediction Result:
Inactive52.10%

ACM4_HUMAN

Docking Scores:
-5.94 -7.90
Similarity Score:
34.12%
Best Match:
CHEMBL481
Prediction Result:
N/A

ACM5_HUMAN

Docking Scores:
-7.63 -8.20 -6.42
Similarity Score:
32.26%
Best Match:
CHEMBL296419
Prediction Result:
Active69.15%

ACTHR_HUMAN

Docking Scores:
-10.49 -9.50 -9.69
Similarity Score:
N/A
Best Match:
N/A
Prediction Result:
N/A

ADA1D_HUMAN

Docking Scores:
-9.40 -7.96 -9.42
Similarity Score:
36.29%
Best Match:
CHEMBL292189
Prediction Result:
Active55.48%

ADA2A_HUMAN

Docking Scores:
6.81 9.31 15.51
Similarity Score:
37.21%
Best Match:
CHEMBL302021
Prediction Result:
Inactive99.99%

ADA2B_HUMAN

Docking Scores:
-8.76 -7.74 -5.63
Similarity Score:
42.80%
Best Match:
CHEMBL12089
Prediction Result:
Active53.29%

ADA2C_HUMAN

Docking Scores:
7.35 13.88 19.57
Similarity Score:
42.80%
Best Match:
CHEMBL12089
Prediction Result:
Inactive99.99%

ADRB1_HUMAN

Docking Scores:
-10.29 -10.07 -10.14
Similarity Score:
34.62%
Best Match:
CHEMBL467298
Prediction Result:
Active61.72%

ADRB2_HUMAN

Docking Scores:
-8.31 -8.67 -10.51
Similarity Score:
33.99%
Best Match:
CHEMBL1814267
Prediction Result:
N/A

ADRB3_HUMAN

Docking Scores:
-10.88 -11.21 -10.01
Similarity Score:
34.66%
Best Match:
CHEMBL1088076
Prediction Result:
N/A

AGTR2_HUMAN

Docking Scores:
-8.88 -8.83 -8.92
Similarity Score:
34.43%
Best Match:
CHEMBL2435821
Prediction Result:
N/A

BKRB2_HUMAN

Docking Scores:
-8.86 -8.92 -8.77
Similarity Score:
32.99%
Best Match:
CHEMBL559436
Prediction Result:
Inactive76.90%

CALCR_HUMAN

Docking Scores:
-7.68 -8.10 -9.04
Similarity Score:
29.79%
Best Match:
CHEMBL4513962
Prediction Result:
Inactive97.43%

CCKAR_HUMAN

Docking Scores:
-8.95 -8.07 -9.20
Similarity Score:
33.58%
Best Match:
CHEMBL1773889
Prediction Result:
Inactive87.97%

CCR1_HUMAN

Docking Scores:
-8.42 -7.69 -8.01
Similarity Score:
32.20%
Best Match:
CHEMBL1784694
Prediction Result:
Inactive77.83%

CCR2_HUMAN

Docking Scores:
-9.44 -9.10 -8.93
Similarity Score:
33.90%
Best Match:
CHEMBL238731
Prediction Result:
Inactive57.29%

CCR4_HUMAN

Docking Scores:
-9.16 -7.15 -7.65
Similarity Score:
30.87%
Best Match:
CHEMBL4451802
Prediction Result:
Inactive60.40%

CCR5_HUMAN

Docking Scores:
-9.24 -8.83 -9.49
Similarity Score:
34.22%
Best Match:
CHEMBL443106
Prediction Result:
Inactive74.13%

CLTR1_HUMAN

Docking Scores:
-8.70 -9.86 -10.53
Similarity Score:
31.06%
Best Match:
CHEMBL3401686
Prediction Result:
Inactive66.91%

CNR1_HUMAN

Docking Scores:
-7.04 -8.28 -7.44
Similarity Score:
37.70%
Best Match:
CHEMBL3260753
Prediction Result:
N/A

CNR2_HUMAN

Docking Scores:
-11.03 -9.65
Similarity Score:
35.92%
Best Match:
CHEMBL495756
Prediction Result:
N/A

CXCR1_HUMAN

Docking Scores:
5.25
Similarity Score:
24.83%
Best Match:
CHEMBL490688
Prediction Result:
N/A

CXCR2_HUMAN

Docking Scores:
-9.23 -8.43 -8.22
Similarity Score:
33.56%
Best Match:
CHEMBL207742
Prediction Result:
Inactive67.82%

CXCR3_HUMAN

Docking Scores:
-9.06 -9.08 -9.44
Similarity Score:
34.57%
Best Match:
CHEMBL272287
Prediction Result:
Inactive74.08%

CXCR4_HUMAN

Docking Scores:
-9.29 -7.42 -8.99
Similarity Score:
30.42%
Best Match:
CHEMBL4450987
Prediction Result:
N/A

DRD1_HUMAN

Docking Scores:
-9.56 -9.82 -9.57
Similarity Score:
44.06%
Best Match:
CHEMBL3697612
Prediction Result:
Active60.04%

DRD2_HUMAN

Docking Scores:
-9.44
Similarity Score:
38.69%
Best Match:
CHEMBL4096422
Prediction Result:
N/A

DRD3_HUMAN

Docking Scores:
-10.08
Similarity Score:
38.69%
Best Match:
CHEMBL4096422
Prediction Result:
N/A

DRD4_HUMAN

Docking Scores:
-8.33 -8.95
Similarity Score:
34.29%
Best Match:
CHEMBL4534005
Prediction Result:
N/A

DRD5_HUMAN

Docking Scores:
-5.15 -10.63 -8.70
Similarity Score:
40.67%
Best Match:
CHEMBL3697578
Prediction Result:
Active53.66%

EDNRA_HUMAN

Docking Scores:
-8.21 -9.06 -7.95
Similarity Score:
36.36%
Best Match:
CHEMBL10218
Prediction Result:
Inactive52.23%

GABR1_HUMAN

Docking Scores:
10.55 8.50 70.07
Similarity Score:
18.18%
Best Match:
CHEMBL392394
Prediction Result:
Inactive99.99%

GASR_HUMAN

Docking Scores:
-8.69 -7.76 -7.31
Similarity Score:
33.58%
Best Match:
CHEMBL37312
Prediction Result:
Inactive76.49%

GRM1_HUMAN

Docking Scores:
-8.91 -10.29 -8.20
Similarity Score:
31.75%
Best Match:
CHEMBL246609
Prediction Result:
Inactive56.87%

GRM2_HUMAN

Docking Scores:
8.22 10.85 13.79
Similarity Score:
39.69%
Best Match:
CHEMBL3921665
Prediction Result:
Inactive99.99%

GRM3_HUMAN

Docking Scores:
4.04 3.65 2.05
Similarity Score:
31.25%
Best Match:
CHEMBL3401177
Prediction Result:
Inactive99.99%

GRM4_HUMAN

Docking Scores:
14.43 20.00 20.86
Similarity Score:
31.20%
Best Match:
CHEMBL2023471
Prediction Result:
Inactive99.99%

GRM5_HUMAN

Docking Scores:
-4.67 0.20 -0.28
Similarity Score:
35.82%
Best Match:
CHEMBL2431419
Prediction Result:
N/A

GRM6_HUMAN

Docking Scores:
0.97 -5.02 3.49
Similarity Score:
23.32%
Best Match:
CHEMBL1585091
Prediction Result:
Inactive99.99%

GRM7_HUMAN

Docking Scores:
4.75 7.58 5.86
Similarity Score:
30.58%
Best Match:
CHEMBL4446107
Prediction Result:
Inactive99.99%

GRM8_HUMAN

Docking Scores:
12.41 8.19 12.44
Similarity Score:
30.58%
Best Match:
CHEMBL4446107
Prediction Result:
Inactive99.99%

HRH1_HUMAN

Docking Scores:
-3.80
Similarity Score:
35.14%
Best Match:
CHEMBL97240
Prediction Result:
N/A

HRH2_HUMAN

Docking Scores:
-9.24 -10.22 -9.67
Similarity Score:
34.14%
Best Match:
CHEMBL4452406
Prediction Result:
Active95.25%

HRH3_HUMAN

Docking Scores:
-6.86 -9.29 -9.45
Similarity Score:
37.45%
Best Match:
CHEMBL487059
Prediction Result:
Active51.81%

HRH4_HUMAN

Docking Scores:
-8.40 -8.22 -8.69
Similarity Score:
32.09%
Best Match:
CHEMBL502347
Prediction Result:
Inactive66.02%

MC3R_HUMAN

Docking Scores:
-8.67 -8.73 -8.35
Similarity Score:
31.80%
Best Match:
CHEMBL392092
Prediction Result:
Inactive65.81%

MC4R_HUMAN

Docking Scores:
-7.31 -8.08 -8.99
Similarity Score:
33.20%
Best Match:
CHEMBL232973
Prediction Result:
Active57.49%

MC5R_HUMAN

Docking Scores:
-6.08 -7.84 -5.32
Similarity Score:
31.16%
Best Match:
CHEMBL441738
Prediction Result:
Inactive85.56%

MSHR_HUMAN

Docking Scores:
-7.74 -7.41 -8.21
Similarity Score:
31.62%
Best Match:
CHEMBL419307
Prediction Result:
Inactive70.15%

NK1R_HUMAN

Docking Scores:
-9.25 -9.30 -9.03
Similarity Score:
34.27%
Best Match:
CHEMBL21788
Prediction Result:
N/A

NK2R_HUMAN

Docking Scores:
-9.59 -9.84 -9.27
Similarity Score:
32.26%
Best Match:
CHEMBL296419
Prediction Result:
Inactive79.09%

NPBW1_HUMAN

Docking Scores:
-8.89 -9.46 -9.27
Similarity Score:
31.87%
Best Match:
CHEMBL1991452
Prediction Result:
Inactive74.90%

NPFF1_HUMAN

Docking Scores:
-9.29 -8.95 -9.40
Similarity Score:
28.26%
Best Match:
CHEMBL3422516
Prediction Result:
Inactive78.05%

NPSR1_HUMAN

Docking Scores:
-9.17 -8.91 -9.64
Similarity Score:
35.55%
Best Match:
CHEMBL1801358
Prediction Result:
Inactive52.75%

NPY1R_HUMAN

Docking Scores:
-11.97 -10.20 -10.21
Similarity Score:
33.99%
Best Match:
CHEMBL145663
Prediction Result:
N/A

NPY2R_HUMAN

Docking Scores:
-8.95 -9.24 -8.74
Similarity Score:
31.88%
Best Match:
CHEMBL4283257
Prediction Result:
Inactive80.18%

NPY4R_HUMAN

Docking Scores:
-10.44 -9.59 -9.27
Similarity Score:
31.54%
Best Match:
CHEMBL4279794
Prediction Result:
Inactive98.89%

NPY5R_HUMAN

Docking Scores:
-9.14 -9.00 -8.95
Similarity Score:
33.58%
Best Match:
CHEMBL492567
Prediction Result:
Inactive56.58%

OPRD_HUMAN

Docking Scores:
-9.06 -7.43 -8.09
Similarity Score:
36.28%
Best Match:
CHEMBL4649042
Prediction Result:
N/A

OPRK_HUMAN

Docking Scores:
-10.58 -9.48 -8.21
Similarity Score:
36.28%
Best Match:
CHEMBL4649042
Prediction Result:
N/A

OPRM_HUMAN

Docking Scores:
-9.09 -8.22 -8.42
Similarity Score:
36.28%
Best Match:
CHEMBL4649042
Prediction Result:
Inactive70.12%

OPRX_HUMAN

Docking Scores:
-8.63 -7.53 -7.93
Similarity Score:
34.32%
Best Match:
CHEMBL480425
Prediction Result:
N/A

PTAFR_HUMAN

Docking Scores:
-9.44 -8.92 -9.36
Similarity Score:
34.92%
Best Match:
CHEMBL37602
Prediction Result:
Active50.82%

TAAR1_HUMAN

Docking Scores:
-8.70 -10.19 -10.01
Similarity Score:
36.80%
Best Match:
CHEMBL2355180
Prediction Result:
Inactive71.60%

TSHR_HUMAN

Docking Scores:
-10.64 -10.73 -8.63
Similarity Score:
36.47%
Best Match:
CHEMBL1357440
Prediction Result:
Active52.56%

V1AR_HUMAN

Docking Scores:
-8.85 -8.33 -9.43
Similarity Score:
34.69%
Best Match:
CHEMBL3942564
Prediction Result:
Inactive85.69%

VIPR1_HUMAN

Docking Scores:
-8.90 -9.67 -9.13
Similarity Score:
32.20%
Best Match:
CHEMBL1784694
Prediction Result:
N/A