Trequinsin_BBB #453 Output Download CSV

 
  The docking scores are in the AutoDock Vina metric.

Protein Symbol Approved Name Docking Scores Similarity
Score
Best Match Prediction
Model 1 Model 2 Model 3 Result Confidence Level
5HT1A_HUMAN 5-hydroxytryptamine receptor 1A -9.08 -7.33 -8.41 40.68% CHEMBL3884778 Inactive 69.87%
5HT1B_HUMAN 5-hydroxytryptamine receptor 1B -10.44 -10.51 -8.39 34.96% CHEMBL364056 N/A N/A
5HT1D_HUMAN 5-hydroxytryptamine receptor 1D -9.59 -9.39 -9.23 34.96% CHEMBL364056 N/A N/A
5HT1E_HUMAN 5-hydroxytryptamine receptor 1E -9.60 -8.65 -8.55 25.93% CHEMBL4210782 Inactive 64.43%
5HT1F_HUMAN 5-hydroxytryptamine receptor 1F -10.12 -10.55 -9.51 27.09% CHEMBL365405 Inactive 55.48%
5HT2A_HUMAN 5-hydroxytryptamine receptor 2A -9.88 -9.44 N/A 36.09% CHEMBL4469813 N/A N/A
5HT2B_HUMAN 5-hydroxytryptamine receptor 2B -9.99 -11.58 -10.13 35.57% CHEMBL401509 N/A N/A
5HT2C_HUMAN 5-hydroxytryptamine receptor 2C -10.35 -9.73 N/A 37.30% CHEMBL4092042 N/A N/A
5HT4R_HUMAN 5-hydroxytryptamine receptor 4 -10.08 -9.62 -9.11 30.34% CHEMBL571799 Inactive 63.49%
5HT5A_HUMAN 5-hydroxytryptamine receptor 5A -7.29 -8.06 -8.28 32.20% CHEMBL1784694 Inactive 61.01%
5HT6R_HUMAN 5-hydroxytryptamine receptor 6 -8.39 -8.77 -8.60 39.22% CHEMBL4471755 Active 66.74%
5HT7R_HUMAN 5-hydroxytryptamine receptor 7 -10.46 -10.28 -9.38 40.68% CHEMBL3884778 Active 64.36%
AA1R_HUMAN adenosine A1 receptor -9.37 -9.69 -7.88 43.89% CHEMBL1800788 N/A N/A
AA2AR_HUMAN adenosine A2a receptor -8.74 -8.56 -10.23 43.87% CHEMBL260179 N/A N/A
AA2BR_HUMAN adenosine A2b receptor -9.82 -11.09 -10.38 43.87% CHEMBL260179 Inactive 50.72%
AA3R_HUMAN adenosine A3 receptor -4.10 7.23 -5.53 43.89% CHEMBL1800788 Inactive 99.99%
ACM1_HUMAN cholinergic receptor muscarinic 1 -3.70 14.60 N/A 42.80% CHEMBL12089 N/A N/A
ACM2_HUMAN cholinergic receptor muscarinic 2 -8.73 -9.16 -6.54 32.26% CHEMBL296419 Inactive 59.89%
ACM3_HUMAN cholinergic receptor muscarinic 3 -9.34 -8.47 -10.21 32.65% CHEMBL3645319 Inactive 52.10%
ACM4_HUMAN cholinergic receptor muscarinic 4 -5.94 -7.90 N/A 34.12% CHEMBL481 N/A N/A
ACM5_HUMAN cholinergic receptor muscarinic 5 -7.63 -8.20 -6.42 32.26% CHEMBL296419 Active 69.15%
ACTHR_HUMAN melanocortin 2 receptor -10.49 -9.50 -9.69 N/A N/A N/A N/A
ADA1D_HUMAN adrenoceptor alpha 1D -9.40 -7.96 -9.42 36.29% CHEMBL292189 Active 55.48%
ADA2A_HUMAN adrenoceptor alpha 2A 6.81 9.31 15.51 37.21% CHEMBL302021 Inactive 99.99%
ADA2B_HUMAN adrenoceptor alpha 2B -8.76 -7.74 -5.63 42.80% CHEMBL12089 Active 53.29%
ADA2C_HUMAN adrenoceptor alpha 2C 7.35 13.88 19.57 42.80% CHEMBL12089 Inactive 99.99%
ADRB1_HUMAN adrenoceptor beta 1 -10.29 -10.07 -10.14 34.62% CHEMBL467298 Active 61.72%
ADRB2_HUMAN adrenoceptor beta 2 -8.31 -8.67 -10.51 33.99% CHEMBL1814267 N/A N/A
ADRB3_HUMAN adrenoceptor beta 3 -10.88 -11.21 -10.01 34.66% CHEMBL1088076 N/A N/A
AGTR2_HUMAN angiotensin II receptor type 2 -8.88 -8.83 -8.92 34.43% CHEMBL2435821 N/A N/A
BKRB2_HUMAN bradykinin receptor B2 -8.86 -8.92 -8.77 32.99% CHEMBL559436 Inactive 76.90%
CALCR_HUMAN calcitonin receptor -7.68 -8.10 -9.04 29.79% CHEMBL4513962 Inactive 97.43%
CCKAR_HUMAN cholecystokinin A receptor -8.95 -8.07 -9.20 33.58% CHEMBL1773889 Inactive 87.97%
CCR1_HUMAN C-C motif chemokine receptor 1 -8.42 -7.69 -8.01 32.20% CHEMBL1784694 Inactive 77.83%
CCR2_HUMAN C-C motif chemokine receptor 2 -9.44 -9.10 -8.93 33.90% CHEMBL238731 Inactive 57.29%
CCR4_HUMAN C-C motif chemokine receptor 4 -9.16 -7.15 -7.65 30.87% CHEMBL4451802 Inactive 60.40%
CCR5_HUMAN C-C motif chemokine receptor 5 -9.24 -8.83 -9.49 34.22% CHEMBL443106 Inactive 74.13%
CLTR1_HUMAN cysteinyl leukotriene receptor 1 -8.70 -9.86 -10.53 31.06% CHEMBL3401686 Inactive 66.91%
CNR1_HUMAN cannabinoid receptor 1 -7.04 -8.28 -7.44 37.70% CHEMBL3260753 N/A N/A
CNR2_HUMAN cannabinoid receptor 2 -11.03 -9.65 N/A 35.92% CHEMBL495756 N/A N/A
CXCR1_HUMAN C-X-C motif chemokine receptor 1 5.25 N/A N/A 24.83% CHEMBL490688 N/A N/A
CXCR2_HUMAN C-X-C motif chemokine receptor 2 -9.23 -8.43 -8.22 33.56% CHEMBL207742 Inactive 67.82%
CXCR3_HUMAN C-X-C motif chemokine receptor 3 -9.06 -9.08 -9.44 34.57% CHEMBL272287 Inactive 74.08%
CXCR4_HUMAN C-X-C motif chemokine receptor 4 -9.29 -7.42 -8.99 30.42% CHEMBL4450987 N/A N/A
DRD1_HUMAN dopamine receptor D1 -9.56 -9.82 -9.57 44.06% CHEMBL3697612 Active 60.04%
DRD2_HUMAN dopamine receptor D2 -9.44 N/A N/A 38.69% CHEMBL4096422 N/A N/A
DRD3_HUMAN dopamine receptor D3 -10.08 N/A N/A 38.69% CHEMBL4096422 N/A N/A
DRD4_HUMAN dopamine receptor D4 -8.33 -8.95 N/A 34.29% CHEMBL4534005 N/A N/A
DRD5_HUMAN dopamine receptor D5 -5.15 -10.63 -8.70 40.67% CHEMBL3697578 Active 53.66%
EDNRA_HUMAN endothelin receptor type A -8.21 -9.06 -7.95 36.36% CHEMBL10218 Inactive 52.23%
GABR1_HUMAN gamma-aminobutyric acid type B receptor subunit 1 10.55 8.50 70.07 18.18% CHEMBL392394 Inactive 99.99%
GASR_HUMAN cholecystokinin B receptor -8.69 -7.76 -7.31 33.58% CHEMBL37312 Inactive 76.49%
GRM1_HUMAN glutamate metabotropic receptor 1 -8.91 -10.29 -8.20 31.75% CHEMBL246609 Inactive 56.87%
GRM2_HUMAN glutamate metabotropic receptor 2 8.22 10.85 13.79 39.69% CHEMBL3921665 Inactive 99.99%
GRM3_HUMAN glutamate metabotropic receptor 3 4.04 3.65 2.05 31.25% CHEMBL3401177 Inactive 99.99%
GRM4_HUMAN glutamate metabotropic receptor 4 14.43 20.00 20.86 31.20% CHEMBL2023471 Inactive 99.99%
GRM5_HUMAN glutamate metabotropic receptor 5 -4.67 0.20 -0.28 35.82% CHEMBL2431419 N/A N/A
GRM6_HUMAN glutamate metabotropic receptor 6 0.97 -5.02 3.49 23.32% CHEMBL1585091 Inactive 99.99%
GRM7_HUMAN glutamate metabotropic receptor 7 4.75 7.58 5.86 30.58% CHEMBL4446107 Inactive 99.99%
GRM8_HUMAN glutamate metabotropic receptor 8 12.41 8.19 12.44 30.58% CHEMBL4446107 Inactive 99.99%
HRH1_HUMAN histamine receptor H1 -3.80 N/A N/A 35.14% CHEMBL97240 N/A N/A
HRH2_HUMAN histamine receptor H2 -9.24 -10.22 -9.67 34.14% CHEMBL4452406 Active 95.25%
HRH3_HUMAN histamine receptor H3 -6.86 -9.29 -9.45 37.45% CHEMBL487059 Active 51.81%
HRH4_HUMAN histamine receptor H4 -8.40 -8.22 -8.69 32.09% CHEMBL502347 Inactive 66.02%
MC3R_HUMAN melanocortin 3 receptor -8.67 -8.73 -8.35 31.80% CHEMBL392092 Inactive 65.81%
MC4R_HUMAN melanocortin 4 receptor -7.31 -8.08 -8.99 33.20% CHEMBL232973 Active 57.49%
MC5R_HUMAN melanocortin 5 receptor -6.08 -7.84 -5.32 31.16% CHEMBL441738 Inactive 85.56%
MSHR_HUMAN melanocortin 1 receptor -7.74 -7.41 -8.21 31.62% CHEMBL419307 Inactive 70.15%
NK1R_HUMAN tachykinin receptor 1 -9.25 -9.30 -9.03 34.27% CHEMBL21788 N/A N/A
NK2R_HUMAN tachykinin receptor 2 -9.59 -9.84 -9.27 32.26% CHEMBL296419 Inactive 79.09%
NPBW1_HUMAN neuropeptides B and W receptor 1 -8.89 -9.46 -9.27 31.87% CHEMBL1991452 Inactive 74.90%
NPFF1_HUMAN neuropeptide FF receptor 1 -9.29 -8.95 -9.40 28.26% CHEMBL3422516 Inactive 78.05%
NPSR1_HUMAN neuropeptide S receptor 1 -9.17 -8.91 -9.64 35.55% CHEMBL1801358 Inactive 52.75%
NPY1R_HUMAN neuropeptide Y receptor Y1 -11.97 -10.20 -10.21 33.99% CHEMBL145663 N/A N/A
NPY2R_HUMAN neuropeptide Y receptor Y2 -8.95 -9.24 -8.74 31.88% CHEMBL4283257 Inactive 80.18%
NPY4R_HUMAN neuropeptide Y receptor Y4 -10.44 -9.59 -9.27 31.54% CHEMBL4279794 Inactive 98.89%
NPY5R_HUMAN neuropeptide Y receptor Y5 -9.14 -9.00 -8.95 33.58% CHEMBL492567 Inactive 56.58%
OPRD_HUMAN opioid receptor delta 1 -9.06 -7.43 -8.09 36.28% CHEMBL4649042 N/A N/A
OPRK_HUMAN opioid receptor kappa 1 -10.58 -9.48 -8.21 36.28% CHEMBL4649042 N/A N/A
OPRM_HUMAN opioid receptor mu 1 -9.09 -8.22 -8.42 36.28% CHEMBL4649042 Inactive 70.12%
OPRX_HUMAN opioid related nociceptin receptor 1 -8.63 -7.53 -7.93 34.32% CHEMBL480425 N/A N/A
PTAFR_HUMAN platelet activating factor receptor -9.44 -8.92 -9.36 34.92% CHEMBL37602 Active 50.82%
TAAR1_HUMAN trace amine associated receptor 1 -8.70 -10.19 -10.01 36.80% CHEMBL2355180 Inactive 71.60%
TSHR_HUMAN thyroid stimulating hormone receptor -10.64 -10.73 -8.63 36.47% CHEMBL1357440 Active 52.56%
V1AR_HUMAN arginine vasopressin receptor 1A -8.85 -8.33 -9.43 34.69% CHEMBL3942564 Inactive 85.69%
VIPR1_HUMAN vasoactive intestinal peptide receptor 1 -8.90 -9.67 -9.13 32.20% CHEMBL1784694 N/A N/A