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Sars-cov2 protease Mpro-1

This is the main protease of the coronavirus. You can learn more about it at RCSB

This particular structure is based on a recent fragment screening experiment.

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See this system on Github

Results

Total jobs calculated : 1072231
jobID user zinc drawing bestDG weight ph charge subsets chembl results
404694 sodak2hou ZINC242437511 -13.25 477.603 0 5 fda Results
377020 poweredge ZINC607986 -12.55 405.441 0 1 fda Results
376837 Alcedema ZINC5844788 -11.91 405.441 0 1 fda Results
363360 magus ZINC4213946 -11.72 405.441 0 1 fda Results
412576 sodak2hou ZINC3927822 -11.63 492.689 0 1 fda LURASIDONE
antipsychotic with binding activity on serotonin (5HT2A) and dopamine (D2) receptors
Results
404686 Discordia ZINC242437513 -11.42 477.603 0 5 fda Results
419383 Discordia ZINC2005305 -11.35 459.463 1 -2 fda LEVOMEFOLIC ACID Results
369044 ersatzBoffin ZINC3918453 -11.27 475.523 0 -1 fda ERTAPENEM
antibacterial antibiotics, carbapenem derivatives
Results
404734 Alcedema ZINC242437512 -10.98 477.603 0 5 fda Results
368204 namesake ZINC12503068 -10.95 392.519 0 1 fda Results
368190 PerfumedTree ZINC100016084 -10.94 392.519 0 1 fda TROSPIUM
quaternary ammonium derivatives
Results
367686 magus ZINC4629876 -10.91 396.659 0 0 fda ERGOCALCIFEROL
vitamin D analogues
Results
383702 poweredge ZINC3990451 -10.88 496.633 0 -1 fda SELEXIPAG Results
376107 Alcedema ZINC100004343 -10.59 528.951 0 1 fda Results
365562 poweredge ZINC4474414 -10.56 400.647 0 0 fda CALCIFEDIOL
vitamin D analogues
Results
362467 dridabi427 ZINC1850377 -10.54 391.294 0 0 fda CHEMBL601463 Results
437612 poweredge ZINC4474460 -10.51 384.648 0 0 fda CHOLECALCIFEROL
vitamin D analogues
Results
417363 Discordia ZINC1530579 -10.45 406.482 0 1 fda CHEMBL3799125 Results
405699 Alcedema ZINC1895505 -10.37 470.613 0 1 fda BAZEDOXIFENE
antiestrogens of the clomifene and tamoxifen groups
Results
407735 Discordia ZINC4641374 -10.36 412.658 0 0 fda DOXERCALCIFEROL
vitamin D analogues
Results
378099 Alcedema ZINC449 -10.21 340.443 0 1 fda CHEMBL3306998 Results
369867 ersatzBoffin ZINC3915154 -10.2 540.697 0 0 fda CICLESONIDE
topical steroids (acetal derivatives)
Results
366541 ersatzBoffin ZINC1530580 -10.14 406.482 0 1 fda CHEMBL3798017 Results
367909 ersatzBoffin ZINC43450324 -10.13 545.629 1 1 fda Results
380510 poweredge ZINC3921872 -10.13 412.614 0 0 fda CALCIPOTRIENE
vitamin D analogues
Results
368041 ersatzBoffin ZINC601316 -10.11 352.454 0 1 fda Results
405976 poweredge ZINC538275 -10.09 473.594 0 1 fda RALOXIFENE
antiestrogens of the clomifene and tamoxifen groups
Results
438186 poweredge ZINC3802417 -10.08 424.541 0 0 fda ALVIMOPAN Results
403657 Alcedema ZINC527386 -10.07 329.371 0 1 fda PAROXETINE
antidepressants (fluoxetine type)
Results
jobID user zinc drawing bestDG weight ph charge subsets chembl results
1542098 GLadi ZINC5811087 -14.39 Results
833961 DrStrabismus ZINC104378692 -14.26 Results
834361 DrStrabismus ZINC104378687 -13.99 Results
778087 DrStrabismus ZINC217355510 -13.86 Results
861122 GLadi ZINC34707519 -13.41 Results
404694 sodak2hou ZINC242437511 -13.25 477.603 0 5 fda Results
307924 biocurious ZINC97971919 -13.2 578.617 1 -1 biogenic Results
834166 DrStrabismus ZINC104378690 -13.17 Results
431697 CNDSCN ZINC8552023 -13.09 416.646 0 0 in-man,endogenous Results
777968 DrStrabismus ZINC217355436 -13.08 Results
774458 MrBozo ZINC252694702 -13.01 427.538 1 1 biogenic Results
835176 DrStrabismus ZINC4726368 -12.96 Results
326518 docwho76 ZINC9463014 -12.91 Results
774548 MrBozo ZINC252694700 -12.89 427.538 1 1 biogenic Results
844421 LELE1964 ZINC67604456 -12.8 Results
313640 biocurious ZINC217456879 -12.72 561.694 0 1 biogenic Results
1581568 GLadi ZINC1570003517 -12.71 Results
774349 k0r3 ZINC35454973 -12.65 438.429 3 -1 in-vitro,biogenic Results
1724514 namesake ZINC123429011 -12.65 Results
866762 MorePower ZINC118925178 -12.62 Results
1306406 GregW ZINC257243863 -12.62 Results
71700 MJ ZINC12859870 -12.61 Results
777698 DrStrabismus ZINC12654281 -12.61 Results
433547 biocurious ZINC4349785 -12.58 446.408 3 -1 in-man Results
377020 poweredge ZINC607986 -12.55 405.441 0 1 fda Results
1651836 Silverthorne ZINC257356290 -12.49 Results
1846334 jeidler ZINC257349327 -12.39 Results
866864 MorePower ZINC123432788 -12.36 Results
2241975 kotenok2000 ZINC34926396 -12.36
1542163 GLadi ZINC5811090 -12.32 Results
261894 CNDSCN3 ZINC102781214 -12.3 Results
312809 ersatzBoffin ZINC4024381 -12.28 427.538 0 1 biogenic Results
1404109 Amanda Lou ZINC73409958 -12.28 Results
861535 GLadi ZINC34707523 -12.27 Results
1402237 Amanda Lou ZINC73409961 -12.16 Results
2224797 Silverthorne ZINC12661587 -12.16 394.556 0 1 biogenic
324610 docwho76 ZINC245328325 -12.15 Results
1215404 GLadi ZINC4743039 -12.09 Results
1432 pavgup ZINC4823346 -12.03
11045 biocurious ZINC4707854 -12.02
450964 SethR@Parallax ZINC100822590 -12.02 610.751 1 1 in-man,endogenous Results
885210 DrStrabismus ZINC4403522 -12.01 528.624 1 1 in-vitro Results
251321 docwho76 ZINC12883026 -11.96 491.5 0 0 biogenic Results
914413 LELE1964 ZINC67604453 -11.96 Results
67682 bonzo_eh ZINC49601640 -11.95 362.375 0 -1 in-vitro,biogenic Results
450406 ersatzBoffin ZINC3802222 -11.95 415.533 1 1 in-man ZAMIFENACIN
muscarinic receptor antagonists
Results
913321 Voivodul ZINC77312772 -11.95 564.588 0 -1 in-vitro Results
376837 Alcedema ZINC5844788 -11.91 405.441 0 1 fda Results
2201746 William Kahler ZINC19996053 -11.91 Results
320801 docwho76 ZINC35872582 -11.9 Results
449303 ersatzBoffin ZINC42806008 -11.9 610.751 1 1 in-man,endogenous ISOLIENSININE Results
802476 LELE1964 ZINC35271303 -11.9 412.435 0 0 in-vitro,biogenic Results
830579 namesake ZINC35454969 -11.9 438.429 3 -1 in-vitro,biogenic Results
859153 GLadi ZINC23469487 -11.9 Results
250347 CNDSCN ZINC12599899 -11.89 Results
249740 CNDSCN ZINC239539258 -11.86 Results
267488 MJ ZINC261491784 -11.86 Results
325059 docwho76 ZINC37381111 -11.86 Results
779783 deafterpene ZINC252694701 -11.86 427.538 1 1 biogenic Results
469622 ersatzBoffin ZINC3914813 -11.85 499.714 0 -1 endogenous,world TAUROURSODEOXYCHOLATE Results
254799 pavgup ZINC85406236 -11.84 Results
270057 BogdanRoscaneanu ZINC118918359 -11.84 Results
21589 biocurious ZINC584577867 -11.83
65957 1 ZINC35465314 -11.81 344.36 0 0 in-man,biogenic Results
774510 k0r3 ZINC35454967 -11.81 438.429 3 -1 in-vitro,biogenic Results
484259 allgrit ZINC3960759 -11.8 492.004 0 0 in-man BIRABRESIB
bromodomain and extra terminal motif (BET) inhibitors
Results
250738 anonymous ZINC217417938 -11.79 Results
1833605 Silverthorne ZINC4058420 -11.79 Results
260812 namesake ZINC3954314 -11.78 473.488 0 -1 in-vitro CHEMBL471225 Results
1785924 Silverthorne ZINC257216244 -11.78 Results
39036 biocurious ZINC4769191 -11.76 Results
2234813 sd70mac ZINC67674487 -11.76
263332 proyas ZINC12240919 -11.73 Results
338303 Alcedema ZINC257216692 -11.73 Results
314328 biocurious ZINC217338812 -11.72 537.697 0 -1 biogenic Results
363360 magus ZINC4213946 -11.72 405.441 0 1 fda Results
313110 biocurious ZINC85532205 -11.71 631.81 0 1 in-vitro,biogenic Results
251063 pavgup ZINC9641448 -11.7 Results
253125 HappyDude37 ZINC4950458 -11.7 Results
470996 PsiEx ZINC12494489 -11.7 384.648 0 0 endogenous,world Results
303980 cosmoPoweredge ZINC217430348 -11.69 Results
314395 biocurious ZINC8868674 -11.69 466.585 1 1 in-vitro,biogenic Results
251192 CNDSCN ZINC78970054 -11.68 Results
1533479 GLadi ZINC9745584 -11.67 Results
189763 namesake ZINC96268988 -11.65 465.594 3 0 in-vitro,biogenic Results
415463 anonymous ZINC253589638 -11.64 472.71 0 0 in-man,endogenous Results
412576 sodak2hou ZINC3927822 -11.63 492.689 0 1 fda LURASIDONE
antipsychotic with binding activity on serotonin (5HT2A) and dopamine (D2) receptors
Results
310989 biocurious ZINC79189935 -11.62 558.719 1 1 biogenic Results
866795 MorePower ZINC118925181 -11.61 Results
320893 docwho76 ZINC35872633 -11.59 Results
896602 PDW ZINC1501058313 -11.59 Results
1993084 GLadi ZINC241738524 -11.59 Results
61791 biocurious ZINC4769192 -11.58 Results
326615 docwho76 ZINC9465247 -11.56 Results
38982 biocurious ZINC4769194 -11.55 Results
256050 pavgup ZINC103643147 -11.55 Results
793099 Amanda Lou ZINC252463633 -11.55 426.462 0 0 in-vitro,biogenic Results
867135 PDW ZINC257346245 -11.55 Results
1651996 Silverthorne ZINC257356287 -11.55 Results
1846439 jeidler ZINC257349326 -11.55 Results
444186 deafterpene ZINC3916953 -11.53 484.513 3 -1 in-man MAZOKALIM
potassium channel agonists
Results
132550 deafterpene ZINC19739544 -11.52 Results
133051 pavgup ZINC245276832 -11.52 Results
250258 CNDSCN ZINC12599902 -11.52 Results
298870 ersatzBoffin ZINC585110199 -11.52 Results
1403949 Amanda Lou ZINC73409951 -11.51 Results
321034 docwho76 ZINC98021426 -11.5 Results
66768 1 ZINC5411527 -11.48 Results
253506 pavgup ZINC34699021 -11.48 Results
1551697 Silverthorne ZINC40866222 -11.48 424.446 0 0 in-vitro,biogenic CHEMBL3327180 Results
435777 revcbh ZINC25782826 -11.47 510.392 0 0 in-man Results
778197 DrStrabismus ZINC217355353 -11.47 Results
65831 1 ZINC35465325 -11.45 344.36 0 0 in-man,biogenic Results
370939 sodak2hou ZINC4142087 -11.45 Results
777581 DrStrabismus ZINC35360970 -11.45 Results
2182031 Silverthorne ZINC12144542 -11.45 Results
38932 biocurious ZINC4769193 -11.42 Results
42146 biocurious ZINC100093656 -11.42 Results
134387 deafterpene ZINC634086 -11.42 Results
404686 Discordia ZINC242437513 -11.42 477.603 0 5 fda Results
320345 docwho76 ZINC35872630 -11.41 Results
130475 deafterpene ZINC252593504 -11.4 Results
250590 CNDSCN ZINC12599900 -11.39 Results
251112 pavgup ZINC9641513 -11.39 Results
306713 BogdanRoscaneanu ZINC118936284 -11.39 Results
328955 docwho76 ZINC103192867 -11.39 Results
445690 docwho76 ZINC3978003 -11.39 396.659 0 0 in-man Results
294558 proyas ZINC225434563 -11.37 Results
319856 docwho76 ZINC35872580 -11.37 Results
321437 proyas ZINC72357719 -11.36 Results
419383 Discordia ZINC2005305 -11.35 459.463 1 -2 biogenic,fda LEVOMEFOLIC ACID Results
896574 PDW ZINC1501058315 -11.35 Results
38571 biocurious ZINC19893933 -11.34 Results
250741 CNDSCN ZINC12599904 -11.34 Results
264616 namesake ZINC98006114 -11.34 Results
774921 cosmosdad ZINC97532604 -11.34 Results
891048 JNapoli01 ZINC3918045 -11.34 499.528 0 -1 in-vivo CGS-21680 Results
896526 PDW ZINC1501058314 -11.34 Results
909796 MorePower ZINC77272204 -11.34 572.567 0 -1 in-vitro Results
2181916 sd70mac ZINC104364281 -11.34 Results
306784 BogdanRoscaneanu ZINC118936285 -11.33 Results
325943 docwho76 ZINC248089528 -11.33 Results
511584 allgrit ZINC26892598 -11.32 510.392 0 0 in-man Results
1345183 bonzo_eh ZINC20465409 -11.32 409.502 0 1 in-vitro,biogenic Results
30267 anonymous ZINC217424866 -11.31
1542412 GLadi ZINC5885429 -11.31 Results
326061 docwho76 ZINC103074924 -11.3 Results
848019 namesake ZINC19331495 -11.3 Results
1244473 namesake ZINC72332945 -11.3 426.513 0 0 biogenic Results
467397 ersatzBoffin ZINC2015559 -11.29 466.456 0 -2 world Results
469464 ersatzBoffin ZINC68150640 -11.29 592.691 0 5 world PLAZOMICIN
antibiotics (Micromonospora strains)
Results
490577 MrBozo ZINC4113799 -11.28 386.664 0 0 in-man Results
251582 pavgup ZINC20101021 -11.27 Results
251753 docwho76 ZINC12883432 -11.27 497.891 0 0 biogenic Results
369044 ersatzBoffin ZINC3918453 -11.27 475.523 0 -1 fda ERTAPENEM
antibacterial antibiotics, carbapenem derivatives
Results
454207 MrBozo ZINC597532 -11.26 426.56 1 1 in-man Results
504396 allgrit ZINC257411595 -11.26 516.675 0 -1 in-man,endogenous Results
816999 ersatzBoffin ZINC252463632 -11.26 426.462 0 0 in-vitro,biogenic Results
1788267 Silverthorne ZINC72363678 -11.26 Results
449160 deafterpene ZINC22462882 -11.25 435.011 1 0 in-man Results
481183 SethR@Parallax ZINC142085559 -11.23 510.392 0 0 in-man Results
817036 ersatzBoffin ZINC35271191 -11.23 426.462 0 0 in-vitro,biogenic Results
826849 bonzo_eh ZINC65371759 -11.23 Results
1363273 William Kahler ZINC67714010 -11.23 Results
1648238 sd70mac ZINC67515486 -11.23 Results
892579 GreedyBinder ZINC123432348 -11.22 Results
277496 fullerenedream ZINC104271707 -11.21 Results
320935 docwho76 ZINC35872631 -11.2 Results
439598 ersatzBoffin ZINC13333979 -11.2 388.457 0 0 in-man,biogenic Results
512270 allgrit ZINC70455322 -11.2 610.751 1 1 in-man,endogenous Results
116158 daaxst ZINC4704226 -11.19 Results
124683 bonzo_eh ZINC5889170 -11.19 Results
320842 docwho76 ZINC35872583 -11.18 Results
2120748 Silverthorne ZINC35306686 -11.18 Results
433911 anonymous ZINC35465319 -11.17 344.36 0 0 in-man,biogenic Results
748381 ersatzBoffin ZINC33958464 -11.17 Results
848732 DrStrabismus ZINC4897160 -11.17 Results
913271 Voivodul ZINC77312775 -11.17 564.588 0 -1 in-vitro Results
68367 bonzo_eh ZINC49601641 -11.16 362.375 0 -1 in-vitro,biogenic Results
306667 tsparkle ZINC72462856 -11.16 Results
330064 jdavid.net ZINC33667863 -11.16 Results
763995 Amanda Lou ZINC5890334 -11.16 394.376 2 0 in-vitro,biogenic Results
251013 pavgup ZINC9641321 -11.15 Results
290866 CNDSCN ZINC225499219 -11.15 Results
293672 Discordia ZINC27792982 -11.15 Results
329998 jdavid.net ZINC33647922 -11.15 Results
490617 SethR@Parallax ZINC4404494 -11.15 388.68 0 0 in-man,endogenous COPROSTANOL Results
1812513 1 ZINC8829777 -11.15 Results
2446 biocurious ZINC35465316 -11.14 344.36 0 0 in-man,biogenic
7021 biocurious ZINC49601634 -11.14 362.375 0 -1 in-vitro,biogenic Results
253707 pavgup ZINC34699020 -11.14 Results
850411 Evi1974 ZINC67885248 -11.14 Results
65660 1 ZINC35465311 -11.13 344.36 0 0 in-man,biogenic Results
320171 docwho76 ZINC35872510 -11.13 Results
320017 docwho76 ZINC35872509 -11.12 Results
1313898 sd70mac ZINC100091864 -11.12 Results
1481733 Amanda Lou ZINC2818155 -11.12 CHEMBL1468423 Results
277351 namesake ZINC100166593 -11.11 Results
256883 namesake ZINC12879156 -11.1 491.581 1 0 biogenic Results
490526 MrBozo ZINC257416694 -11.1 384.648 0 0 in-man,endogenous Results
843790 LELE1964 ZINC101700357 -11.09 CHEMBL3438852 Results
1156377 GregW ZINC1679291 -11.09 Results
1305852 GregW ZINC257200571 -11.09 Results
2120702 Silverthorne ZINC35306676 -11.08 Results
250889 docwho76 ZINC12874550 -11.07 463.446 0 0 biogenic Results
500104 allgrit ZINC252515358 -11.07 480.686 0 0 in-man,endogenous Results
1833552 Silverthorne ZINC4058421 -11.07 Results
5828 biocurious ZINC3839688 -11.06 356.423 0 1 in-vitro,biogenic Results
13352 biocurious ZINC3894276 -11.06 340.284 0 0 in-man,biogenic Results
303777 skoog ZINC106022384 -11.06 Results
798484 spod ZINC95369815 -11.06 Results
2223611 Silverthorne ZINC67947800 -11.06
1788 pavgup ZINC71789694 -11.05 346.248 0 0 in-vitro
896628 PDW ZINC1501058316 -11.05 Results
1108099 DrStrabismus ZINC65740628 -11.05 504.636 0 0 in-vitro Results
1306550 GregW ZINC257259187 -11.05 Results
2224794 Silverthorne ZINC12661586 -11.05 394.556 0 1 biogenic
124101 MJ ZINC253591435 -11.04 Results
251356 CNDSCN ZINC78970059 -11.04 Results
307947 biocurious ZINC70704470 -11.04 548.643 0 0 biogenic Results
858472 GLadi ZINC34707521 -11.03 Results
909653 MorePower ZINC72132524 -11.03 564.588 0 -1 in-vitro Results
255363 pavgup ZINC14878916 -11.01 Results
261679 CNDSCN3 ZINC102780385 -11.01 Results
268331 BogdanRoscaneanu ZINC35485181 -11.01 Results
322093 docwho76 ZINC98022877 -11.01 Results
345511 gerry_mander ZINC16450244 -11.01 Results
117482 daaxst ZINC36255032 -11.0 Results
64589 biocurious ZINC4544766 -10.99 370.31 0 0 in-vitro,biogenic Results
303458 gerry_mander ZINC12185648 -10.99 Results
308174 biocurious ZINC70704622 -10.99 592.048 0 1 biogenic Results
804335 LELE1964 ZINC252463648 -10.99 412.435 0 0 in-vitro,biogenic Results
887721 PDW ZINC257346247 -10.99 Results
1076077 Amanda Lou ZINC19331499 -10.99 426.513 0 0 biogenic Results
1645692 JNapoli01 ZINC77263564 -10.99 458.515 0 1 in-vitro,biogenic Results
309808 bonzo_eh ZINC67897181 -10.98 379.435 1 1 in-vitro,biogenic Results
404734 Alcedema ZINC242437512 -10.98 477.603 0 5 fda Results
504763 SethR@Parallax ZINC35465328 -10.98 344.36 0 0 in-man,biogenic Results
1646032 sd70mac ZINC10228960 -10.98 Results
1846412 jeidler ZINC257349328 -10.98 Results
298907 ersatzBoffin ZINC585110196 -10.97 Results
312304 cosmoPoweredge ZINC261499228 -10.97 602.809 0 -1 in-man,endogenous Results
267190 deafterpene ZINC626131 -10.96 Results
327405 docwho76 ZINC253498239 -10.96 Results