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receptors

Sars-cov2 Spike protein

Ideally, if we found small molecules that bind to the contact surface between spike protein and human ACE2, we may block its spread in the body,

Receptor is chain E from 2AJF.pdb

alt text

See this system on Github

Results

Total jobs calculated : 265356
jobID user zinc drawing bestDG weight ph charge subsets chembl results
376890 Alcedema ZINC5844788 -12.22 405.441 0 1 fda Results
402192 Alcedema ZINC607986 -11.7 405.441 0 1 fda Results
412645 sodak2hou ZINC3927822 -11.39 492.689 0 1 fda LURASIDONE
antipsychotic with binding activity on serotonin (5HT2A) and dopamine (D2) receptors		 Results
363418 magus ZINC4213946 -11.11 405.441 0 1 fda Results
419568 Discordia ZINC2005305 -10.95 459.463 1 -2 fda LEVOMEFOLIC ACID Results
403352 Discordia ZINC4095858 -10.93 430.717 0 0 fda VITAMIN E Results
404762 Discordia ZINC242437513 -10.51 477.603 0 5 fda Results
370094 PerfumedTree ZINC3833846 -10.41 567.796 1 1 fda NELFINAVIR
antivirals: HIV protease inhibitors (saquinavir type)		 Results
369650 namesake ZINC3914596 -10.26 670.855 1 1 fda SAQUINAVIR
antivirals: HIV protease inhibitors (saquinavir type)		 Results
361287 poweredge ZINC3925861 -10.23 492.591 0 0 fda VORAPAXAR
PAR1 antagonists		 Results
432233 poweredge ZINC8220909 -10.14 665.733 0 0 fda NATAMYCIN
antibiotics (Streptomyces strains)		 Results
417535 Discordia ZINC1530579 -10.08 406.482 0 1 fda CHEMBL3799125 Results
jobID user zinc drawing bestDG weight ph charge subsets chembl results
313807 bonzo_eh ZINC97971919 -14.8 578.617 1 -1 biogenic Results
259153 revcbh ZINC408824779 -13.21 Results
260433 revcbh ZINC408825027 -12.75 Results
11168 biocurious ZINC261493244 -12.56 Results
11088 biocurious ZINC261493245 -12.5 Results
24976 biocurious ZINC6148190 -12.39 Results
7044 biocurious ZINC49601634 -12.36 362.375 0 -1 in-vitro,biogenic Results
376890 Alcedema ZINC5844788 -12.22 405.441 0 1 fda Results
10949 biocurious ZINC261493247 -12.01 Results
43262 biocurious ZINC217392841 -11.96 Results
301540 BogdanRoscaneanu ZINC822580935 -11.96 Results
469637 SethR@Parallax ZINC100306588 -11.9 612.804 0 0 in-man NEMADECTIN
antiparasitics (ivermectin type)		 Results
301451 BogdanRoscaneanu ZINC822580938 -11.88 Results
292043 ersatzBoffin ZINC85531172 -11.85 782.974 0 0 in-vitro,biogenic Results
250302 CNDSCN ZINC12599902 -11.82 Results
123761 MJ ZINC253591439 -11.8 Results
57948 biocurious ZINC253617567 -11.78 Results
424849 CNDSCN ZINC256418832 -11.78 604.916 0 0 in-man,endogenous Results
51671 biocurious ZINC79204411 -11.76 Results
284791 Gatguy ZINC28615111 -11.73 Results
402192 Alcedema ZINC607986 -11.7 405.441 0 1 fda Results
50286 biocurious ZINC217424866 -11.65 Results
293070 ersatzBoffin ZINC150360665 -11.64 726.998 0 -1 in-vitro,biogenic Results
307119 bonzo_eh ZINC85531853 -11.63 468.543 0 0 in-vitro,biogenic Results
6630 anonymous ZINC19893933 -11.58
313645 biocurious ZINC217456879 -11.55 561.694 0 1 biogenic Results
441877 namesake ZINC118917052 -11.53 550.645 0 0 in-man Results
10867 biocurious ZINC261493246 -11.5 Results
39117 biocurious ZINC4769192 -11.49 Results
123317 MJ ZINC253530689 -11.47 Results
260765 revcbh ZINC408825001 -11.43 Results
250783 CNDSCN ZINC12599904 -11.4 Results
412645 sodak2hou ZINC3927822 -11.39 492.689 0 1 fda LURASIDONE
antipsychotic with binding activity on serotonin (5HT2A) and dopamine (D2) receptors		 Results
312821 ersatzBoffin ZINC4024381 -11.36 427.538 0 1 biogenic Results
480972 allgrit ZINC299817032 -11.35 639.83 0 0 in-man Results
124226 MJ ZINC253591435 -11.34 Results
293262 ersatzBoffin ZINC85532205 -11.33 631.81 0 1 in-vitro,biogenic Results
250389 CNDSCN ZINC12599899 -11.31 Results
302903 BogdanRoscaneanu ZINC253488066 -11.27 Results
250629 CNDSCN ZINC12599900 -11.26 Results
260861 namesake ZINC3954314 -11.25 473.488 0 -1 in-vitro CHEMBL471225 Results
261151 revcbh ZINC408825055 -11.23 Results
224458 pavgup ZINC16913993 -11.22 Results
302376 BogdanRoscaneanu ZINC252694724 -11.22 Results
122226 MJ ZINC253530687 -11.2 Results
263265 revcbh ZINC408825146 -11.16 Results
367794 gerry_mander ZINC33958462 -11.16 Results
303401 BogdanRoscaneanu ZINC105371987 -11.15 591.591 1 -1 biogenic Results
7872 biocurious ZINC49601641 -11.14 362.375 0 -1 in-vitro,biogenic Results
250916 docwho76 ZINC12874550 -11.14 463.446 0 0 biogenic Results
2791 biocurious ZINC35465314 -11.13 344.36 0 0 in-man,biogenic
440756 Cistatech ZINC4098424 -11.12 602.812 1 0 in-man,endogenous GARCINOL Results
512313 allgrit ZINC70455322 -11.12 610.751 1 1 in-man,endogenous Results
3860 biocurious ZINC217392932 -11.11
363418 magus ZINC4213946 -11.11 405.441 0 1 fda Results
506677 allgrit ZINC169649308 -11.1 639.83 0 0 in-man MOXIDECTIN
antiparasitics (ivermectin type)		 Results
251632 docwho76 ZINC12883426 -11.08 497.891 0 0 biogenic Results
262055 CNDSCN3 ZINC102781210 -11.08 Results
67692 bonzo_eh ZINC49601640 -11.06 362.375 0 -1 in-vitro,biogenic Results
280477 muaddib ZINC79193971 -11.06 487.505 0 1 biogenic Results
448502 ersatzBoffin ZINC85432018 -11.06 687.868 0 0 in-man,biogenic OLEANDOMYCIN
antibiotics (Streptomyces strains)		 Results
1071 biocurious ZINC4544766 -11.04 370.31 0 0 in-vitro,biogenic
123527 MJ ZINC253591436 -11.04 Results
303165 BogdanRoscaneanu ZINC104014741 -11.03 Results
41627 biocurious ZINC4353343 -11.02 Results
261629 CNDSCN3 ZINC102780383 -11.01 Results
435333 revcbh ZINC253599728 -10.99 578.787 0 0 in-man,endogenous Results
446217 skoogPC ZINC247853265 -10.97 664.833 0 -1 in-man,endogenous Results
429953 ersatzBoffin ZINC4759030 -10.96 448.603 0 0 in-man Results
449295 ersatzBoffin ZINC206658454 -10.96 610.751 1 2 in-man,endogenous Results
419568 Discordia ZINC2005305 -10.95 459.463 1 -2 biogenic,fda LEVOMEFOLIC ACID Results
433856 anonymous ZINC257411595 -10.94 516.675 0 -1 in-man,endogenous Results
130492 deafterpene ZINC252593504 -10.93 Results
316345 gerry_mander ZINC820386030 -10.93 Results
403352 Discordia ZINC4095858 -10.93 430.717 0 0 endogenous,fda VITAMIN E Results
280216 muaddib ZINC79193975 -10.92 487.505 0 1 biogenic Results
61676 biocurious ZINC4769193 -10.91 Results
261017 revcbh ZINC408825003 -10.9 Results
305987 tsparkle ZINC5032481 -10.9 Results
512189 allgrit ZINC100822590 -10.9 610.751 1 1 in-man,endogenous Results
2758 biocurious ZINC5227304 -10.89 301.251 0 0 biogenic
449314 ersatzBoffin ZINC42806008 -10.89 610.751 1 1 in-man,endogenous ISOLIENSININE Results
81694 namesake ZINC4279275 -10.88 Results
303822 skoog ZINC106022384 -10.88 Results
429935 ersatzBoffin ZINC4172334 -10.87 448.603 0 0 in-man ALGESTONE ACETOPHENIDE
progestins		 Results
424909 anonymous ZINC49888788 -10.86 576.859 0 0 in-man,biogenic SITOGLUSIDE Results
491992 SethR@Parallax ZINC4097812 -10.84 412.702 0 0 in-man,endogenous ISOFUCOSTEROL Results
9041 biocurious ZINC247923470 -10.83 Results
449368 ersatzBoffin ZINC410428659 -10.82 610.751 1 2 in-man,endogenous Results
3589 biocurious ZINC5354706 -10.81
11063 biocurious ZINC4707854 -10.81
269197 deafterpene ZINC239121107 -10.81 Results
11013 biocurious ZINC261493227 -10.8 Results
60916 1 ZINC4544767 -10.8 370.31 0 0 in-vitro,biogenic Results
310980 biocurious ZINC79189935 -10.8 558.719 1 1 biogenic Results
58084 biocurious ZINC253617566 -10.79 Results
451006 allgrit ZINC3954654 -10.79 499.459 0 -1 in-man CHEMBL1623747 Results
44726 biocurious ZINC242701680 -10.77 Results
251678 docwho76 ZINC12883799 -10.76 491.5 0 0 biogenic Results
259825 revcbh ZINC408824543 -10.75 Results
304972 deafterpene ZINC102667887 -10.74 Results
34678 biocurious ZINC247905938 -10.73 Results
282952 cosmosdad ZINC72194423 -10.73 324.467 0 0 in-vitro Results
117349 MJ ZINC521396594 -10.72 Results
263542 docwho76 ZINC4004093 -10.72 Results
506607 allgrit ZINC25782832 -10.72 510.392 0 0 in-man Results
213544 pavgup ZINC9406204 -10.71 Results
444654 gerry_mander ZINC8214547 -10.71 576.771 0 0 in-man,biogenic DISOGLUSIDE Results
67712 bonzo_eh ZINC49601637 -10.7 362.375 0 -1 in-vitro,biogenic Results
467679 ersatzBoffin ZINC30731084 -10.7 618.687 0 0 world Results
293144 ersatzBoffin ZINC70450901 -10.68 518.562 0 0 in-vitro,biogenic Results
308573 biocurious ZINC150368142 -10.68 Results
2882 biocurious ZINC240662398 -10.67 300.267 0 0 biogenic
13370 biocurious ZINC3894276 -10.67 340.284 0 0 in-man,biogenic Results
132303 deafterpene ZINC58444968 -10.67 Results
305146 Discordia ZINC104984811 -10.67 Results
435967 namesake ZINC26892592 -10.67 510.392 0 0 in-man Results
65762 1 ZINC35465319 -10.66 344.36 0 0 in-man,biogenic Results
61768 biocurious ZINC4769191 -10.65 Results
251345 docwho76 ZINC12883026 -10.65 491.5 0 0 biogenic Results
260129 pavgup ZINC95439057 -10.65 Results
65637 1 ZINC35465316 -10.64 344.36 0 0 in-man,biogenic Results
251406 docwho76 ZINC12883017 -10.64 491.5 0 0 biogenic Results
132980 BogdanRoscaneanu ZINC408847508 -10.63 Results
281813 BogdanRoscaneanu ZINC5393058 -10.63 400.431 1 0 in-vivo CHEMBL608554 Results
314103 biocurious ZINC70673140 -10.63 500.683 0 1 biogenic Results
467411 ersatzBoffin ZINC2015559 -10.63 466.456 0 -2 world Results
469716 SethR@Parallax ZINC253609313 -10.62 576.859 0 0 in-man,endogenous Results
124004 MJ ZINC253591440 -10.61 Results
131476 deafterpene ZINC5485085 -10.61 Results
294256 skoog ZINC34829720 -10.61 Results
2506 biocurious ZINC35465311 -10.6 344.36 0 0 in-man,biogenic
122936 MJ ZINC253530685 -10.6 Results
282263 muaddib ZINC223880321 -10.6 Results
282774 muaddib ZINC223880380 -10.6 Results
56625 biocurious ZINC245240807 -10.59 Results
251320 CNDSCN ZINC78970054 -10.59 Results
263450 docwho76 ZINC4004094 -10.58 Results
299945 tsparkle ZINC64066869 -10.58 Results
52180 biocurious ZINC79209987 -10.57 Results
129891 tsparkle ZINC330033048 -10.57 Results
294939 skoog ZINC34829802 -10.57 Results
10786 biocurious ZINC261493226 -10.56 Results
30541 biocurious ZINC10001626 -10.56 Results
117407 bckr ZINC257358766 -10.56 Results
41846 biocurious ZINC5354844 -10.55 Results
249686 CNDSCN ZINC239539258 -10.55 Results
453513 ersatzBoffin ZINC3913909 -10.55 627.643 0 1 in-man PIRARUBICIN Results
43708 biocurious ZINC217393014 -10.54 Results
269536 deafterpene ZINC244690932 -10.52 Results
281658 muaddib ZINC170622022 -10.52 Results
294252 proyas ZINC70665256 -10.52 531.47 1 -1 biogenic Results
299093 jdavid.net ZINC409228708 -10.52 Results
261946 CNDSCN3 ZINC102781214 -10.51 Results
404762 Discordia ZINC242437513 -10.51 477.603 0 5 fda Results
511612 allgrit ZINC26892598 -10.51 510.392 0 0 in-man Results
54706 biocurious ZINC4776109 -10.5 Results
303628 deafterpene ZINC8399724 -10.5 Results
97736 Seppi333 ZINC14684183 -10.49 Results
82694 bonzo_eh ZINC247747041 -10.48 Results
3066 biocurious ZINC19893935 -10.47
284589 Gatguy ZINC28615110 -10.47 Results
301634 BogdanRoscaneanu ZINC822580936 -10.47 Results
469661 allgrit ZINC253609315 -10.46 576.859 0 0 in-man,endogenous Results
761 pavgup ZINC601032770 -10.45 342.264 0 0 in-vitro
1802 pavgup ZINC71789694 -10.45 346.248 0 0 in-vitro
193199 namesake ZINC96268988 -10.45 465.594 3 0 in-vitro,biogenic Results
263732 revcbh ZINC408825082 -10.44 Results
307948 biocurious ZINC70704470 -10.44 548.643 0 0 biogenic Results
55828 biocurious ZINC105413288 -10.43 512.464 3 -1 in-vitro,biogenic Results
59841 1 ZINC4348410 -10.42 370.31 0 0 in-vitro,biogenic Results
448354 ersatzBoffin ZINC100822831 -10.42 624.778 0 2 in-man,endogenous Results
449338 ersatzBoffin ZINC100822678 -10.42 610.751 1 2 in-man,endogenous Results
487498 tzdian1 ZINC3881613 -10.42 406.566 0 0 world NANDROLONE PHENPROPIONATE
androgens; steroids (not prednisolone derivatives)		 Results
475 pavgup ZINC4557172 -10.41
25103 biocurious ZINC245241684 -10.41
132459 bonzo_eh ZINC16607673 -10.41 Results
249573 CNDSCN ZINC24661010 -10.41 Results
262430 CNDSCN3 ZINC102782392 -10.41 Results
370094 PerfumedTree ZINC3833846 -10.41 567.796 1 1 fda NELFINAVIR
antivirals: HIV protease inhibitors (saquinavir type)		 Results
440582 namesake ZINC44181684 -10.41 461.64 0 1 in-man,endogenous Results
263362 docwho76 ZINC4001743 -10.4 Results
292447 MrBozo ZINC104156715 -10.4 Results
303320 BogdanRoscaneanu ZINC105371982 -10.4 Results
450625 ersatzBoffin ZINC1534968 -10.4 455.577 1 1 in-man Results
269311 deafterpene ZINC239235416 -10.37 Results
41833 biocurious ZINC4430764 -10.36 Results
177648 pavgup ZINC9406136 -10.36 Results
83831 bonzo_eh ZINC253504646 -10.35 Results
433727 ersatzBoffin ZINC3978827 -10.35 456.711 0 -1 in-man,endogenous URSOLIC ACID Results
30607 biocurious ZINC10001627 -10.34 Results
435819 revcbh ZINC25782826 -10.34 510.392 0 0 in-man Results
444697 Cistatech ZINC100648389 -10.34 292.42 1 1 in-man Results
56826 biocurious ZINC253390442 -10.33 533.511 3 -2 in-vitro,biogenic Results
12491 biocurious ZINC13526502 -10.31 467.427 0 -1 in-vivo CHEMBL1234524 Results
262341 CNDSCN3 ZINC102782395 -10.31 Results
304629 BogdanRoscaneanu ZINC70691836 -10.31 559.524 1 -1 biogenic Results
308032 biocurious ZINC85876227 -10.31 501.59 0 0 biogenic Results
504089 allgrit ZINC14089743 -10.31 456.711 0 -1 in-man,endogenous BOSWELLIC ACID Results
25906 biocurious ZINC38143708 -10.3 480.466 0 0 in-vitro,biogenic
23255 biocurious ZINC5618494 -10.29 Results
56546 biocurious ZINC245240808 -10.29 Results
182970 proyas ZINC4823340 -10.29 Results
293915 skoog ZINC34829721 -10.29 Results
310723 biocurious ZINC8868674 -10.29 466.585 1 1 in-vitro,biogenic Results
251290 docwho76 ZINC12882622 -10.28 497.891 0 0 biogenic Results
293673 proyas ZINC105364382 -10.28 531.47 1 -1 biogenic Results
312335 ersatzBoffin ZINC12296493 -10.28 459.454 2 -1 biogenic Results
438454 ersatzBoffin ZINC43061727 -10.28 542.553 0 -1 in-man Results
481235 SethR@Parallax ZINC142085559 -10.28 510.392 0 0 in-man Results
6339 anonymous ZINC5113219 -10.27 Results
9336 MJ ZINC4536609 -10.27 Results
301723 BogdanRoscaneanu ZINC822580937 -10.27 Results
442351 docwho76 ZINC1851142 -10.27 475.633 0 1 in-man Results
41938 biocurious ZINC83260882 -10.26 Results
77364 MJ ZINC4878477 -10.26 Results
88622 bonzo_eh ZINC6148187 -10.26 Results
295480 namesake ZINC102886556 -10.26 Results
369650 namesake ZINC3914596 -10.26 670.855 1 1 fda SAQUINAVIR
antivirals: HIV protease inhibitors (saquinavir type)		 Results
481132 allgrit ZINC256418849 -10.26 604.916 0 0 in-man,endogenous Results
2113 biocurious ZINC257250990 -10.25
136092 pavgup ZINC252679929 -10.25 Results
266432 namesake ZINC8299184 -10.25 501.631 3 0 in-vitro,biogenic Results
307810 bonzo_eh ZINC253499163 -10.25 Results
433754 ersatzBoffin ZINC100783640 -10.25 470.694 0 -1 in-man,endogenous Results
62268 biocurious ZINC5685451 -10.24 Results
126596 daaxst ZINC409126035 -10.24 Results
250762 anonymous ZINC217417938 -10.24 Results
260090 revcbh ZINC409219052 -10.24 Results
261311 CNDSCN3 ZINC102778982 -10.24 Results
283681 jdavid.net ZINC408963978 -10.24 Results
302842 cosmoPoweredge ZINC22078456 -10.24 Results
441645 docwho76 ZINC118918283 -10.24 550.645 0 0 in-man,endogenous Results
256430 HappyDude37 ZINC1761342 -10.23 Results
292591 MrBozo ZINC104156708 -10.23 Results
361287 poweredge ZINC3925861 -10.23 492.591 0 0 fda VORAPAXAR
PAR1 antagonists		 Results
66534 MJ ZINC95921616 -10.22 Results
258728 pavgup ZINC8452919 -10.22 Results
270644 deafterpene ZINC6589740 -10.22 Results
299911 deafterpene ZINC19808182 -10.22 Results
444537 deafterpene ZINC5221288 -10.22 484.721 0 0 in-man Results
12846 biocurious ZINC101202779 -10.21 Results
187679 pavgup ZINC9406135 -10.21 Results
256952 pavgup ZINC33031575 -10.21 Results
291005 skoog ZINC34829718 -10.21 Results
292136 ersatzBoffin ZINC59721088 -10.21 568.718 1 1 in-man,endogenous Results
308316 biocurious ZINC263586457 -10.21 Results
263264 docwho76 ZINC4001744 -10.2 Results
277424 namesake ZINC100166593 -10.2 Results
279173 tsparkle ZINC14138660 -10.2 Results
313067 bonzo_eh ZINC85532503 -10.2 494.452 1 -1 in-vitro,biogenic Results
11990 biocurious ZINC1634742 -10.19 Results
83608 bonzo_eh ZINC253504166 -10.19 Results