ZINC000082144002 | DB00308 | Ibutilide | 1ACJ | AChE | -8,12 | -0,31 | Trp279 (A), Tyr130 (A), Trp84 (A), Asp72 (A), Phe330 (A), Tyr70 (A), Tyr334 (A) | 40.0% |
4A79 | MAO-B | -8,71 | -0,34 | Trp119 (A), Ile316 (A), Phe103 (A), Tyr326 (A), Gln206 (A), Phe343 (A), Phe168 (A), Tyr398 (A), Leu171 (A) | 4.55% |
1GOS | MAO-B | -8,51 | -0,33 | Met436 (A), Gln206 (A), Phe343 (A), Tyr60 (A), Tyr398 (A), Tyr435 (A) | 17.65% |
ZINC000019796080 | DB00450 | Droperidol | 4PQE | AChE | -10,38 | -0,37 | Trp286 (A), Asp74 (A), Tyr341 (A), His447 (A), Tyr337 (A), Trp86 (A) | 50.0% |
| | 4BDT | AChE | -10,83 | -0,39 | Thr83 (A), Asp74 (A), Gly120 (A), Tyr341 (A), Tyr133 (A), Trp439 (A), Tyr337 (A), Trp86 (A) | 62.5% |
| | 1ACJ | AChE | -11,38 | -0,41 | Trp279 (A), Tyr442 (A), Tyr121 (A), Trp84 (A), Asp72 (A), Phe330 (A), Tyr70 (A), Tyr334 (A) | 60.0% |
| | 2QP8 | BACE1 | -8,7 | -0,31 | Asp93 (A), Ile171 (A), Gln134 (A), Tyr132 (A), Leu91 (A), Trp176 (A), Thr133 (A), Phe169 (A) | 50.0% |
| | 5HU1 | BACE1 | -8,67 | -0,31 | Gly95 (A), Tyr132 (A), Leu91 (A), Trp176 (A), Tyr259 (A), Ile179 (A) | 28.57% |
| | 5I3V | BACE1 | -9,38 | -0,33 | Phe108 (A), Leu30 (A), Asp32 (A), Asn37 (A), Ile118 (A), Tyr14 (A), Trp76 (A), Val69 (A) | 36.36% |
| | 4DJU | BACE1 | -8,58 | -0,31 | Tyr132 (A), Val130 (A), Arg189 (A), Phe169 (A), Asn98 (A), Tyr259 (A) | 50.0% |
| | 1P0P | BuChE | -9,89 | -0,35 | Trp82 (A), Phe329 (A), Ser198 (A), Ala328 (A), Gly117 (A), Gly116 (A), Tyr332 (A) | 50.0% |
| | 3POZ | EGFR | -9,25 | -0,33 | Leu844 (A), Phe856 (A), Phe997 (A), Lys745 (A), Met766 (A), Ala743 (A), Leu718 (A), Val726 (A) | 22.22% |
| | 1UV5 | GSK-3β | -9,53 | -0,34 | Val70 (A), Leu132 (A), Leu188 (A), Asp200 (A), Val110 (A), Val135 (A), Ile62 (A) | 25.0% |
| | 4A79 | MAO-B | -11,26 | -0,4 | Ala35 (A), Tyr393 (A), Leu268 (A), Thr43 (A), Ala439 (A), Val235 (A), Arg42 (A), Ile14 (A), Arg36 (A), Lys271 (A), Glu34 (A) | 31.82% |
| | 1GOS | MAO-B | -11,27 | -0,4 | Ala35 (A), Ala439 (A), Leu268 (A), Ile264 (A), Tyr393 (A), Thr426 (A), Ile14 (A), Ser15 (A), Glu34 (A), Lys271 (A), Gly12 (A) | 29.41% |
| | 1PME | MAPK1 | -8,51 | -0,3 | Lys54 (A), Leu75 (A), Val39 (A), Ala52 (A), Thr105 (A), Ile84 (A), Lys114 (A), Asp167 (A), Leu156 (A), Leu103 (A), Met108 (A) | 100.0% |
| | 5K4I | MAPK1 | -9,36 | -0,33 | Ile56 (A), Gln105 (A), Lys54 (A), Ile31 (A), Val39 (A), Asp167 (A), Leu156 (A), Tyr36 (A) | 55.56% |
| | 5ES1 | MARK4 | -9,31 | -0,33 | Val70 (A), Tyr134 (A), Ala83 (A), Glu139 (A), Lys85 (A), Ala195 (A), Glu182 (A), Ile62 (A), Val116 (A) | 71.43% |
ZINC000004175630 | DB01100 | Pimozide | 1ACJ | AChE | -11,24 | -0,33 | Trp279 (A), His440 (A), Phe290 (A), Trp84 (A), Phe331 (A), Asp72 (A), Phe330 (A), Tyr70 (A), Tyr334 (A) | 40.0% |
5I3V | BACE1 | -10,37 | -0,3 | Phe108 (A), Ile110 (A), Leu30 (A), Asp106 (A), Asp32 (A), Tyr71 (A), Asn37 (A), Trp76 (A), Val69 (A), Lys107 (A), Trp115 (A) | 54.55% |
1P0P | BuChE | -11,01 | -0,32 | Trp82 (A), Phe329 (A), Ala328 (A), His438 (A), Asp70 (A), Thr120 (A), Leu125 (A), Tyr332 (A), Leu286 (A) | 100.0% |
4A79 | MAO-B | -12,48 | -0,37 | Lys296 (A), Thr43 (A), Arg42 (A), Thr426 (A), Ile14 (A), Ser15 (A), Phe343 (A), Tyr398 (A), Tyr435 (A) | 31.82% |
1GOS | MAO-B | -12,33 | -0,36 | Ala439 (A), Tyr326 (A), Arg42 (A), Ile14 (A), Gln206 (A), Gly434 (A), Phe343 (A), Tyr60 (A), Tyr398 (A), Leu171 (A), Tyr435 (A) | 41.18% |
5K4I | MAPK1 | -10,63 | -0,31 | Lys54 (A), Ile31 (A), Val39 (A), Ala52 (A), Asp167 (A), Leu156 (A), Met108 (A) | 77.78% |
ZINC000001886617 | DB01095 | Fluvastatin | 4BDT | AChE | -10,3 | -0,34 | Ser125 (A), Tyr133 (A), His447 (A), Tyr449 (A), Trp439 (A), Pro446 (A), Tyr337 (A), Trp86 (A) | 37.5% |
| | 1ACJ | AChE | -9,37 | -0,31 | Trp279 (A), Ile439 (A), Trp432 (A), Tyr442 (A), Tyr121 (A), Trp84 (A), Phe330 (A), Tyr70 (A), Tyr334 (A) | 60.0% |
| | 1P0P | BuChE | -9,54 | -0,32 | Trp82 (A), Phe329 (A), Ser198 (A), Ala328 (A), Gly117 (A), Tyr440 (A), Trp430 (A), Tyr332 (A), Leu286 (A) | 50.0% |
| | 1UV5 | GSK-3β | -9,12 | -0,3 | Asn64 (A), Tyr134 (A), Leu132 (A), Leu188 (A), Ala83 (A), Asp200 (A), Lys85 (A), Val110 (A), Ile62 (A), Thr138 (A), Phe67 (A), Ser66 (A) | 41.67% |
| | 1GOS | MAO-B | -9,19 | -0,31 | Lys296 (A), Arg42 (A), Gln206 (A), Phe343 (A), Tyr398 (A), Tyr435 (A) | 11.76% |
ZINC000001535101 | DB01098 | Rosuvastatin | 1ACJ | AChE | -9,91 | -0,3 | Gly119 (A), Ile439 (A), His440 (A), Trp432 (A), Glu199 (A), Tyr442 (A), Ser122 (A), Tyr121 (A), Trp84 (A), Asp72 (A), Phe330 (A), Ser200 (A) | 20.0% |
ZINC000001996117 | DB00496 | Darifenacin | 4PQE | AChE | -11,35 | -0,35 | Tyr124 (A), Phe338 (A), Asp74 (A), Glu202 (A), Ser203 (A), Trp439 (A), Gly121 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 50.0% |
| | 4BDT | AChE | -12,05 | -0,38 | Tyr124 (A), Asp74 (A), Gly120 (A), Ser203 (A), Leu130 (A), Glu202 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 37.5% |
| | 1ACJ | AChE | -10,83 | -0,34 | Glu199 (A), Tyr121 (A), Phe331 (A), Trp84 (A), Phe330 (A), Ser200 (A) | 20.0% |
| | 5HU1 | BACE1 | -10,1 | -0,32 | Ile171 (A), Gln134 (A), Tyr132 (A), Thr293 (A), Phe169 (A), Ile179 (A) | 42.86% |
| | 2WJO | BACE1 | -9,7 | -0,3 | Phe108 (A), Gly34 (A), Ile110 (A), Leu30 (A), Thr232 (A), Asp32 (A), Tyr71 (A), Asn37 (A), Ile118 (A), Trp76 (A), Val69 (A), Trp115 (A) | 50.0% |
| | 1P0P | BuChE | -10,71 | -0,33 | Trp82 (A), Phe329 (A), Ser198 (A), Ala328 (A), Tyr332 (A), Glu197 (A) | 50.0% |
| | 3POZ | EGFR | -10,15 | -0,32 | Leu844 (A), Arg841 (A), Phe997 (A), Lys745 (A), Ala743 (A), Leu718 (A), Met793 (A), Val726 (A), Leu1001 (A), Phe723 (A) | 22.22% |
| | 4A79 | MAO-B | -11,3 | -0,35 | Lys296 (A), Ser59 (A), Thr426 (A), Ile14 (A), Ser15 (A), Phe343 (A), Tyr60 (A), Tyr398 (A), Tyr435 (A) | 31.82% |
| | 1GOS | MAO-B | -11,32 | -0,35 | Ala439 (A), Ser59 (A), Arg42 (A), Thr426 (A), Ile14 (A), Phe343 (A), Tyr60 (A), Tyr398 (A), Tyr435 (A) | 35.29% |
ZINC000004095858 | DB00163 | alpha-tocopherol (Vitamin E) | 4PQE | AChE | -9,41 | -0,3 | Phe338 (A), Trp286 (A), Asp74 (A), Tyr341 (A), Tyr72 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 25.0% |
| | 4BDT | AChE | -9,48 | -0,31 | Phe338 (A), Phe295 (A), Tyr341 (A), Tyr449 (A), Trp439 (A), Pro31 (B), Tyr337 (A), Trp86 (A), Phe297 (A) | 50.0% |
| | 1ACJ | AChE | -10,71 | -0,35 | Trp279 (A), Ile287 (A), His440 (A), Trp432 (A), Phe290 (A), Tyr442 (A), Trp84 (A), Phe331 (A), Asp72 (A), Phe330 (A), Tyr70 (A), Tyr334 (A) | 40.0% |
| | 4A79 | MAO-B | -10,26 | -0,33 | Trp119 (A), Ile316 (A), Tyr326 (A), Ile199 (A), Leu164 (A), Phe343 (A), Tyr60 (A), Pro104 (A), Tyr398 (A), Leu171 (A), Tyr435 (A), Phe168 (A) | 13.64% |
| | 1GOS | MAO-B | -10,57 | -0,34 | Trp119 (A), Phe103 (A), Leu167 (A), Tyr326 (A), Ile199 (A), Leu164 (A), Phe343 (A), Tyr60 (A), Tyr398 (A), Leu171 (A), Tyr435 (A), Phe168 (A) | 23.53% |
ZINC000001530568, ZINC000001530567 | DB00195 | Betaxolol | 4PQE | AChE | -7,9 | -0,36 | Tyr124 (A), Phe338 (A), Trp286 (A), Gly122 (A), Asp74 (A), Tyr341 (A), Ser203 (A), Gly121 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 50.0% |
4BDT | AChE | -8,17 | -0,37 | Tyr124 (A), Phe338 (A), Thr83 (A), Gly122 (A), Asp74 (A), Phe295 (A), Ser203 (A), His447 (A), Trp439 (A), Gly121 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 87.5% |
1ACJ | AChE | -8,01 | -0,36 | Ser122 (A), Gly123 (A), Trp84 (A), Asp72 (A), Phe330 (A), Tyr70 (A), Tyr334 (A) | 20.0% |
1FKN | BACE1 | -7,43 | -0,34 | Thr72 (A), Ala5 (C), Leu30 (A), Asn3 (C), Asp32 (A), Tyr71 (A), Gln73 (A), Val2 (C), Lys107 (A), Trp115 (A), Tyr198 (A), Val332 (A) | 55.56% |
1P0P | BuChE | -7,35 | -0,33 | Tyr332 (A), Trp82 (A), Phe329 (A) | 50.0% |
1UV5 | GSK-3β | -7,02 | -0,32 | Val70 (A), Tyr134 (A), Leu132 (A), Leu188 (A), Ala83 (A), Asp200 (A), Lys85 (A), Val135 (A), Ile62 (A) | 33.33% |
4A79 | MAO-B | -8,02 | -0,36 | Trp119 (A), Ile316 (A), Tyr326 (A), Ile199 (A), Gln206 (A), Leu164 (A), Phe343 (A), Phe168 (A), Tyr398 (A), Leu171 (A), Tyr435 (A) | 9.09% |
1GOS | MAO-B | -8,06 | -0,37 | Tyr326 (A), Ile199 (A), Gln206 (A), Phe343 (A), Tyr398 (A), Leu171 (A), Tyr435 (A) | 17.65% |
ZINC000001530569 | DB00612 | Bisoprolol | 4PQE | AChE | -7,79 | -0,34 | Phe338 (A), Trp286 (A), Gly122 (A), Asp74 (A), Glu202 (A), Tyr341 (A), Ser203 (A), Gly121 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 50.0% |
4BDT | AChE | -8,43 | -0,37 | Tyr124 (A), Phe338 (A), Tyr341 (A), Asn87 (A), Ser203 (A), Gly121 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 62.5% |
1ACJ | AChE | -7,54 | -0,33 | Trp279 (A), Ile439 (A), Ser122 (A), Tyr121 (A), Trp84 (A), Phe330 (A), Tyr70 (A) | 40.0% |
1P0P | BuChE | -7,02 | -0,31 | Trp82 (A), Phe329 (A), Ser198 (A), Trp231 (A), Leu286 (A) | 50.0% |
3POZ | EGFR | -7 | -0,3 | Leu844 (A), Leu792 (A), Leu777 (A), Phe856 (A), Lys745 (A), Met766 (A), Leu718 (A), Met793 (A), Asp855 (A), Val726 (A), Thr790 (A), Thr854 (A) | 55.56% |
4A79 | MAO-B | -7,99 | -0,35 | Trp119 (A), Tyr326 (A), Ile199 (A), Ile198 (A), Gln206 (A), Leu164 (A), Phe343 (A), Tyr60 (A), Tyr398 (A), Leu171 (A), Tyr435 (A), Phe168 (A) | 13.64% |
1GOS | MAO-B | -7,85 | -0,34 | Met436 (A), Gln206 (A), Tyr398 (A), Leu171 (A), Tyr435 (A) | 17.65% |
ZINC000000897251 | DB00843 | Donepezil | 4PQE | AChE | -8,56 | -0,31 | Tyr124 (A), Phe338 (A), Trp286 (A), Tyr341 (A), Ser203 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 50.0% |
4BDT | AChE | -8,91 | -0,32 | Asp74 (A), Ser125 (A), Tyr133 (A), Tyr449 (A), Trp439 (A), Pro446 (A), Tyr337 (A), Trp86 (A) | 37.5% |
1ACJ | AChE | -8,5 | -0,3 | Trp279 (A), Tyr121 (A), Trp84 (A), Phe330 (A), Tyr70 (A), Tyr334 (A) | 60.0% |
2QP8 | BACE1 | -8,78 | -0,31 | Asp93 (A), Gln134 (A), Tyr132 (A), Ile171 (A), Leu91 (A), Thr293 (A), Trp176 (A), Thr133 (A), Phe169 (A), Ile179 (A) | 60.0% |
5HU1 | BACE1 | -8,55 | -0,31 | Asp93 (A), Ile287 (A), Tyr132 (A), Leu91 (A), Thr293 (A), Trp176 (A), Ile179 (A) | 28.57% |
5I3V | BACE1 | -8,98 | -0,32 | Phe108 (A), Leu30 (A), Asp32 (A), Tyr71 (A), Ile118 (A), Val69 (A) | 45.45% |
2WJO | BACE1 | -8,57 | -0,31 | Ile226 (A), Asp228 (A), Phe108 (A), Asp32 (A), Tyr71 (A), Val69 (A), Tyr198 (A), Val332 (A) | 60.0% |
1P0P | BuChE | -9,43 | -0,34 | Phe329 (A), Ser198 (A), Gly117 (A), His438 (A), Asp70 (A), Gly116 (A), Tyr332 (A) | 50.0% |
3POZ | EGFR | -9,48 | -0,34 | Leu844 (A), Leu777 (A), Phe856 (A), Lys745 (A), Met766 (A), Ala743 (A), Leu718 (A), Val726 (A), Thr790 (A) | 33.33% |
1UV5 | GSK-3β | -8,53 | -0,3 | Val70 (A), Tyr134 (A), Leu132 (A), Leu188 (A), Ala83 (A), Asp200 (A), Lys85 (A), Ile62 (A) | 25.0% |
1GOS | MAO-B | -10,59 | -0,38 | Ala439 (A), Ser59 (A), Thr426 (A), Ile14 (A), Gln206 (A), Tyr60 (A), Tyr398 (A), Tyr435 (A) | 29.41% |
5ES1 | MARK4 | -8,72 | -0,31 | Val70 (A), Tyr134 (A), Leu185 (A), Ala135 (A), Lys64 (A), Ala195 (A), Ile62 (A), Asp196 (A), Val116 (A) | 57.14% |
ZINC000003812841 | DB00227 | Lovastatin | 4PQE | AChE | -9,22 | -0,32 | Tyr124 (A), Phe338 (A), Asp74 (A), Phe295 (A), Tyr341 (A), Ser125 (A), Leu130 (A), Trp439 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 25.0% |
4BDT | AChE | -9,02 | -0,31 | Tyr124 (A), Phe338 (A), Thr83 (A), Asp74 (A), Phe295 (A), Tyr341 (A), Ser203 (A), Leu130 (A), Tyr133 (A), Trp439 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 75.0% |
5I3V | BACE1 | -8,97 | -0,31 | Phe108 (A), Leu30 (A), Arg128 (A), Tyr71 (A), Asn37 (A), Trp76 (A), Ser36 (A), Trp115 (A) | 36.36% |
1P0P | BuChE | -9,61 | -0,33 | Trp82 (A), Phe329 (A), Ala328 (A), Thr120 (A), Tyr332 (A), Glu197 (A) | 50.0% |
3POZ | EGFR | -9,04 | -0,31 | Leu844 (A), Leu792 (A), Lys745 (A), Leu718 (A), Val726 (A), Thr790 (A) | 22.22% |
1UV5 | GSK-3β | -9,01 | -0,31 | Val70 (A), Tyr134 (A), Leu132 (A), Leu188 (A), Lys85 (A), Thr138 (A) | 8.33% |
4A79 | MAO-B | -8,96 | -0,31 | Lys296 (A), Arg42 (A), Gln206 (A), Val294 (A), Phe343 (A), Tyr398 (A), Leu171 (A), Tyr435 (A) | 13.64% |
1GOS | MAO-B | -10,87 | -0,37 | Lys296 (A), Arg42 (A), Gln206 (A), Val294 (A), Phe343 (A), Tyr60 (A), Tyr398 (A), Tyr435 (A) | 17.65% |
5ES1 | MARK4 | -8,84 | -0,3 | Tyr134 (A), Leu185 (A), Ala83 (A), Glu139 (A), Lys85 (A), Ala68 (A), Glu182 (A), Ile62 (A), Gly65 (A) | 57.14% |
ZINC000000537822 | DB00502 | Haloperidol | 4PQE | AChE | -9,6 | -0,37 | Phe338 (A), Trp286 (A), Asp74 (A), Tyr341 (A), Ser293 (A), Tyr337 (A), Trp86 (A) | 25.0% |
4BDT | AChE | -8,62 | -0,33 | Asp74 (A), Tyr341 (A), Tyr449 (A), Trp439 (A), Tyr337 (A), Trp86 (A) | 50.0% |
1ACJ | AChE | -8,86 | -0,34 | Trp279 (A), Tyr121 (A), Trp84 (A), Asp72 (A), Phe330 (A), Tyr70 (A), Tyr334 (A) | 60.0% |
2QP8 | BACE1 | -9,03 | -0,35 | Asp93 (A), Gln134 (A), Tyr132 (A), Leu91 (A), Val130 (A), Thr133 (A), Phe169 (A), Asp289 (A), Asn98 (A), Thr292 (A), Ile187 (A), Tyr259 (A), Ile179 (A) | 70.0% |
1FKN | BACE1 | -7,84 | -0,3 | Phe108 (A), Ile110 (A), Asn111 (A), Asp32 (A), Tyr71 (A), Gln73 (A), Ile118 (A), Phe109 (A), Val2 (C), Trp115 (A) | 44.44% |
5HU1 | BACE1 | -8,14 | -0,31 | Ser290 (A), Ile171 (A), Gln134 (A), Tyr132 (A), Leu91 (A), Tyr259 (A) | 28.57% |
5I3V | BACE1 | -8,54 | -0,33 | Leu30 (A), Asp32 (A), Tyr71 (A), Asn37 (A), Ile118 (A), Tyr14 (A), Trp76 (A), Val69 (A), Gly230 (A) | 36.36% |
2WJO | BACE1 | -8,2 | -0,32 | Ile110 (A), Leu30 (A), Thr232 (A), Gly11 (A), Gln12 (A), Val170 (A), Lys107 (A), Trp115 (A), Gly13 (A) | 10.0% |
1P0P | BuChE | -9,22 | -0,35 | Trp82 (A), Phe329 (A), Ala328 (A), Asp70 (A), Thr120 (A) | 50.0% |
3POZ | EGFR | -9,3 | -0,36 | Leu844 (A), Lys745 (A), Ala743 (A), Leu718 (A), Met793 (A), Asn842 (A), Val726 (A), Cys797 (A), Gln791 (A), Thr790 (A), Thr854 (A) | 44.44% |
1UV5 | GSK-3β | -9,13 | -0,35 | Val70 (A), Leu188 (A), Ala83 (A), Asp200 (A), Thr138 (A), Ile62 (A), Gln185 (A) | 25.0% |
4A79 | MAO-B | -11,15 | -0,43 | Ala35 (A), Tyr393 (A), Leu268 (A), Thr43 (A), Ile264 (A), Ala439 (A), Val235 (A), Thr426 (A), Ile14 (A), Ser15 (A), Glu34 (A), Gly13 (A) | 36.36% |
1GOS | MAO-B | -10,87 | -0,42 | Ala35 (A), Ala439 (A), Tyr393 (A), Ile264 (A), Thr426 (A), Ile14 (A), Ser15 (A), Glu34 (A), Gly12 (A) | 29.41% |
5K4I | MAPK1 | -8,35 | -0,32 | Ile56 (A), Lys54 (A), Ile31 (A), Leu156 (A), Tyr36 (A), Met108 (A) | 44.44% |
5ES1 | MARK4 | -8,14 | -0,31 | Val70 (A), Ala135 (A), Leu185 (A), Ala83 (A), Glu139 (A), Ala195 (A), Ile62 (A), Asp196 (A), Val116 (A) | 71.43% |
ZINC000019364222 | DB00557 | Hydroxyzine | 4PQE | AChE | -8,07 | -0,31 | Tyr124 (A), Phe338 (A), Asp74 (A), Tyr341 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 25.0% |
4BDT | AChE | -9,37 | -0,36 | Tyr124 (A), Asp74 (A), Gly120 (A), Ser203 (A), Tyr133 (A), Tyr449 (A), Trp439 (A), Glu202 (A), Tyr337 (A), Trp86 (A) | 50.0% |
1ACJ | AChE | -9,25 | -0,36 | Trp432 (A), Tyr121 (A), Trp84 (A), Asp72 (A), Phe330 (A), Tyr70 (A), Tyr334 (A), Ser200 (A) | 40.0% |
5HU1 | BACE1 | -7,87 | -0,3 | Gln134 (A), Thr390 (A), Tyr132 (A), Ser389 (A), Asp289 (A), Arg296 (A) | 42.86% |
5I3V | BACE1 | -8,35 | -0,32 | Phe108 (A), Asp32 (A), Tyr71 (A), Asn37 (A), Ile118 (A), Tyr14 (A), Val31 (A), Val69 (A) | 36.36% |
1P0P | BuChE | -8,11 | -0,31 | Trp82 (A), Phe329 (A) | 50.0% |
1UV5 | GSK-3β | -8,09 | -0,31 | Val70 (A), Tyr134 (A), Leu132 (A), Leu188 (A), Ala83 (A), Asn64 (A), Lys85 (A), Ile62 (A) | 25.0% |
4A79 | MAO-B | -8,01 | -0,31 | Met436 (A), Lys296 (A), Phe343 (A), Tyr60 (A), Tyr398 (A) | 9.09% |
1GOS | MAO-B | -10,24 | -0,39 | Phe343 (A), Tyr398 (A), Tyr435 (A), Arg42 (A) | 11.76% |
ZINC000005456939 | DB00755 | Tretinoin | 4PQE | AChE | -9,33 | -0,42 | Tyr124 (A), Phe338 (A), Trp286 (A), Asp74 (A), Tyr341 (A), Ser125 (A), Val294 (A), Tyr337 (A), Trp86 (A) | 25.0% |
4BDT | AChE | -7,61 | -0,35 | Tyr124 (A), Asp74 (A), Trp439 (A), Tyr337 (A), Trp86 (A) | 37.5% |
1ACJ | AChE | -10,77 | -0,49 | Ile287 (A), Trp279 (A), Phe290 (A), Ser122 (A), Tyr121 (A), Trp84 (A), Phe331 (A), Phe330 (A), Tyr70 (A), Tyr334 (A) | 60.0% |
2QP8 | BACE1 | -8,7 | -0,4 | Ile171 (A), Gln134 (A), Tyr132 (A), Thr390 (A), Thr133 (A), Val393 (A), Phe169 (A), Arg296 (A), Tyr259 (A), Ile179 (A) | 40.0% |
5HU1 | BACE1 | -7,92 | -0,36 | Ile287 (A), Gln134 (A), Tyr132 (A), Thr390 (A), Phe169 (A), Arg296 (A), Tyr259 (A), Ile179 (A) | 42.86% |
5I3V | BACE1 | -7,93 | -0,36 | Phe108 (A), Ile110 (A), Leu30 (A), Thr232 (A), Tyr71 (A), Ile118 (A), Trp115 (A) | 63.64% |
2FDP | BACE1 | -7,54 | -0,34 | Ile110 (A), Leu30 (A), Tyr71 (A), Gln73 (A), Ile118 (A), Lys107 (A), Trp115 (A) | 75.0% |
2WJO | BACE1 | -8,15 | -0,37 | Phe108 (A), Ile126 (A), Ser35 (A), Tyr71 (A), Asn37 (A), Ser36 (A) | 20.0% |
4DJU | BACE1 | -7,99 | -0,36 | Ile171 (A), Tyr132 (A), Leu91 (A), Thr293 (A), Trp176 (A), Phe169 (A) | 50.0% |
2OHU | BACE1 | -7,34 | -0,33 | Ile110 (A), Arg128 (A), Tyr71 (A), Asn37 (A), Ile118 (A), Val69 (A), Trp115 (A) | 44.44% |
1P0P | BuChE | -8,53 | -0,39 | Tyr332 (A), Trp82 (A), Phe329 (A) | 50.0% |
3POZ | EGFR | -8,69 | -0,4 | Leu844 (A), Leu788 (A), Leu777 (A), Lys745 (A), Ala743 (A), Leu718 (A), Met793 (A), Asp855 (A), Thr790 (A), Thr854 (A) | 55.56% |
1UV5 | GSK-3β | -8,87 | -0,4 | Val70 (A), Tyr134 (A), Leu188 (A), Ala83 (A), Asp200 (A), Lys85 (A), Val110 (A), Ile62 (A), Thr138 (A), Arg141 (A) | 33.33% |
4A79 | MAO-B | -10,15 | -0,46 | Tyr326 (A), Arg42 (A), Ile198 (A), Tyr60 (A), Tyr398 (A), Leu171 (A), Tyr435 (A) | 18.18% |
1GOS | MAO-B | -9,57 | -0,43 | Ala439 (A), Arg42 (A), Thr426 (A), Ile14 (A), Ser15 (A), Tyr398 (A), Tyr435 (A) | 29.41% |
1PME | MAPK1 | -7,63 | -0,35 | Lys54 (A), Val39 (A), Thr105 (A), Ala52 (A), Ile84 (A), Leu156 (A) | 66.67% |
5K4I | MAPK1 | -9,1 | -0,41 | Ile56 (A), Val39 (A), Tyr36 (A), Lys54 (A) | 22.22% |
5ES1 | MARK4 | -8,07 | -0,37 | Val70 (A), Tyr134 (A), Leu185 (A), Lys85 (A), Ala68 (A), Ala195 (A), Ile62 (A), Asp196 (A) | 57.14% |
ZINC000002015928 | DB01048 | Abacavir | 4PQE | AChE | -7,99 | -0,38 | Tyr124 (A), Thr83 (A), Asp74 (A), Gly120 (A), Tyr341 (A), Tyr337 (A), Trp86 (A) | 25.0% |
4BDT | AChE | -8,79 | -0,42 | Tyr341 (A), Tyr133 (A), His447 (A), Tyr449 (A), Trp439 (A), Pro446 (A), Tyr337 (A), Trp86 (A) | 50.0% |
1ACJ | AChE | -8,39 | -0,4 | His440 (A), Ile439 (A), Trp432 (A), Tyr130 (A), Gly117 (A), Tyr442 (A), Ser124 (A), Trp84 (A), Asp72 (A), Phe330 (A), Tyr334 (A) | 20.0% |
2QP8 | BACE1 | -8,03 | -0,38 | Asp93 (A), Ile287 (A), Gly95 (A), Tyr132 (A), Gly291 (A), Thr133 (A), Val393 (A), Asp289 (A), Thr292 (A), Ile187 (A), Tyr259 (A) | 60.0% |
5HU1 | BACE1 | -7,51 | -0,36 | Asp93 (A), Lys168 (A), Ile171 (A), Gln134 (A), Tyr132 (A), Gly291 (A), Ser96 (A), Phe169 (A), Asp289 (A), Ile179 (A) | 85.71% |
5I3V | BACE1 | -7,09 | -0,34 | Asp228 (A), Phe108 (A), Leu30 (A), Asp32 (A), Tyr71 (A) | 27.27% |
2FDP | BACE1 | -7,27 | -0,35 | Asp228 (A), Thr231 (A), Leu30 (A), Thr232 (A), Tyr71 (A), Ile118 (A), Lys107 (A), Gly230 (A) | 50.0% |
2WJO | BACE1 | -7,16 | -0,34 | Phe108 (A), Gly34 (A), Asp32 (A), Tyr71 (A), Lys107 (A), Gly230 (A), Tyr198 (A) | 50.0% |
4DJU | BACE1 | -7,5 | -0,36 | Ile171 (A), Tyr132 (A), Leu91 (A), Trp176 (A), Val130 (A), Gly291 (A), Phe169 (A) | 66.67% |
1P0P | BuChE | -7,99 | -0,38 | Trp82 (A), Ser198 (A), His438 (A), Thr120 (A), Leu286 (A) | 100.0% |
3POZ | EGFR | -8,16 | -0,39 | Leu844 (A), Leu788 (A), Leu777 (A), Lys745 (A), Ala743 (A), Asn842 (A), Asp855 (A), Val726 (A), Thr790 (A) | 33.33% |
1UV5 | GSK-3β | -7,51 | -0,36 | Leu132 (A), Leu188 (A), Asp200 (A), Lys85 (A), Val110 (A), Pro136 (A), Thr138 (A), Ile62 (A), Gln185 (A) | 41.67% |
4A79 | MAO-B | -8,5 | -0,4 | Ala35 (A), Tyr393 (A), Leu268 (A), Ile264 (A), Ala439 (A), Arg42 (A), Arg36 (A), Ala263 (A), Gly13 (A) | 18.18% |
1GOS | MAO-B | -9,44 | -0,45 | Ala35 (A), Tyr393 (A), Val235 (A), Arg42 (A), Arg36 (A), Ala263 (A), Gly41 (A), Glu34 (A) | 23.53% |
1PME | MAPK1 | -7,67 | -0,36 | Glu71 (A), Lys54 (A), Thr105 (A), Ile84 (A), Leu156 (A), Leu103 (A), Met108 (A) | 66.67% |
5K4I | MAPK1 | -7,19 | -0,34 | Asn154 (A), Asp106 (A), Lys54 (A), Val39 (A), Ala52 (A), Asp167 (A), Asp111 (A), Leu156 (A), Met108 (A) | 66.67% |
5ES1 | MARK4 | -7,57 | -0,36 | Val70 (A), Ala83 (A), Glu139 (A), Lys85 (A), Glu182 (A), Val116 (A) | 42.86% |
ZINC000000538312 | DB00734 | Risperidone | 4PQE | AChE | -10,91 | -0,36 | Tyr124 (A), Phe338 (A), Trp286 (A), Tyr341 (A), Ser125 (A), Ser203 (A), His447 (A), Tyr72 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 75.0% |
4BDT | AChE | -9,32 | -0,31 | Tyr124 (A), Thr83 (A), Asp74 (A), Tyr341 (A), Tyr449 (A), Trp439 (A), Tyr337 (A), Trp86 (A) | 62.5% |
1ACJ | AChE | -10,67 | -0,36 | Trp279 (A), Ile287 (A), Glu199 (A), Ser122 (A), Tyr121 (A), Trp84 (A), Asp72 (A), Tyr70 (A), Tyr334 (A) | 60.0% |
2QP8 | BACE1 | -9,34 | -0,31 | Asp93 (A), Ile287 (A), Ile171 (A), Gln134 (A), Tyr132 (A), Leu91 (A), Thr390 (A), Trp176 (A), Val393 (A), Phe169 (A), Asp289 (A), Thr292 (A), Tyr259 (A) | 60.0% |
5HU1 | BACE1 | -10,4 | -0,35 | Asp93 (A), Ile287 (A), Gln134 (A), Tyr132 (A), Thr390 (A), Val393 (A), Phe169 (A), Asp289 (A), Arg296 (A), Tyr259 (A), Ile179 (A) | 71.43% |
5I3V | BACE1 | -10,28 | -0,34 | Phe108 (A), Leu30 (A), Ser35 (A), Asp32 (A), Tyr71 (A), Ile118 (A) | 36.36% |
2WJO | BACE1 | -9,12 | -0,3 | Phe108 (A), Asp32 (A), Thr329 (A), Tyr71 (A), Ile118 (A), Tyr198 (A), Val332 (A) | 50.0% |
4DJU | BACE1 | -10,03 | -0,33 | Asp93 (A), Lys168 (A), Ile171 (A), Tyr132 (A), Val130 (A), Phe169 (A), Asn98 (A) | 66.67% |
1P0P | BuChE | -11,26 | -0,38 | Trp82 (A), Phe329 (A), Pro285 (A), Asp70 (A), Thr120 (A), Trp430 (A), Tyr332 (A), Leu286 (A) | 50.0% |
3POZ | EGFR | -10,12 | -0,34 | Leu844 (A), Phe997 (A), Lys745 (A), Met766 (A), Leu718 (A), Asp855 (A), Thr790 (A) | 33.33% |
1UV5 | GSK-3β | -10,39 | -0,35 | Val70 (A), Tyr134 (A), Leu132 (A), Leu188 (A), Ala83 (A), Lys85 (A), Val110 (A), Ile62 (A), Arg141 (A), Asp133 (A) | 25.0% |
4A79 | MAO-B | -12,37 | -0,41 | Ala35 (A), Ala439 (A), Leu268 (A), Thr43 (A), Ile264 (A), Tyr393 (A), Arg42 (A), Thr426 (A), Ile14 (A), Glu34 (A), Lys271 (A), Gly13 (A) | 31.82% |
1GOS | MAO-B | -12,04 | -0,4 | Ala439 (A), Tyr326 (A), Arg42 (A), Thr426 (A), Gln206 (A), Phe343 (A), Tyr398 (A), Leu171 (A) | 29.41% |
1PME | MAPK1 | -9,2 | -0,31 | Glu71 (A), Ile56 (A), Arg67 (A), Val39 (A), Ala52 (A), Asp167 (A), Leu156 (A), Tyr36 (A) | 50.0% |
5K4I | MAPK1 | -10,83 | -0,36 | Ile56 (A), Ile31 (A), Val39 (A), Ala52 (A), Asp167 (A), Asp111 (A), Leu156 (A), Tyr36 (A) | 55.56% |
5ES1 | MARK4 | -9,16 | -0,31 | Val70 (A), Tyr134 (A), Ala135 (A), Leu185 (A), Ala83 (A), Gly138 (A), Lys85 (A), Glu133 (A), Ile62 (A), Met132 (A), Val116 (A) | 57.14% |
ZINC000001552908 | DB06702 | Fesoterodine | 4PQE | AChE | -9,53 | -0,32 | Tyr124 (A), Phe338 (A), Gly120 (A), Ser203 (A), His447 (A), Tyr449 (A), Trp439 (A), Tyr337 (A), Trp86 (A), Phe297 (A) | 75.0% |
1GOS | MAO-B | -9,07 | -0,3 | Gln206 (A), Gly57 (A), Phe343 (A), Tyr60 (A), Tyr398 (A), Tyr435 (A) | 11.76% |
ZINC000035024346 | DB00121 | Biotin | 4BDT | AChE | -7,33 | -0,46 | Tyr124 (A), Gly122 (A), Ser203 (A), Gly121 (A), Tyr337 (A), Trp86 (A) | 62.5% |
4A79 | MAO-B | -7,18 | -0,45 | Met436 (A), Ser59 (A), Gln206 (A), Tyr60 (A), Tyr398 (A), Tyr435 (A) | 18.18% |
1GOS | MAO-B | -7,94 | -0,5 | Val10 (A), Ala35 (A), Tyr393 (A), Ile264 (A), Val235 (A), Arg36 (A), Glu34 (A) | 17.65% |
ZINC000001546066 | DB00530 | Erlotinib | 4PQE | AChE | -8,92 | -0,31 | Tyr124 (A), Phe338 (A), Trp286 (A), Gly82 (A), Asp74 (A), Tyr341 (A), Ser203 (A), Tyr72 (A), Trp86 (A) | 25.0% |
4BDT | AChE | -9,16 | -0,32 | Thr83 (A), Gly122 (A), Tyr341 (A), Asn87 (A), Ser125 (A), Ser203 (A), Tyr133 (A), Tyr449 (A), Trp439 (A), Gly121 (A), Tyr337 (A), Trp86 (A) | 100.0% |
1ACJ | AChE | -9,21 | -0,32 | Trp279 (A), Gly119 (A), Ser122 (A), Trp84 (A), Phe331 (A), Asp72 (A), Phe330 (A), Tyr70 (A), Tyr334 (A), Ser200 (A) | 40.0% |
1P0P | BuChE | -8,98 | -0,31 | Trp82 (A), Phe329 (A), Ser198 (A), Ala328 (A), Gly117 (A), Asp70 (A), Asn83 (A), Tyr332 (A) | 50.0% |
4A79 | MAO-B | -9,13 | -0,31 | Tyr326 (A), Gln206 (A), Phe343 (A), Tyr60 (A), Tyr398 (A), Leu171 (A), Tyr435 (A) | 13.64% |
1GOS | MAO-B | -9,32 | -0,32 | Met436 (A), Leu328 (A), Tyr326 (A), Gln206 (A), Phe343 (A), Tyr60 (A), Tyr398 (A) | 23.53% |