Protein sequence
Chain 4:
AGARRFGGRWN

Chain 5:
LPPLLFPAIXL

Chain 6:
DADSAQACMVE

Chain 7:
EVERAAQAAST

Chain 8:
GTAEKMLEAAX

Chain 9:
LRLHTIDVTDL

Chain 1:
VQRIDARGTIAVLDLTTPQAREAVGLENDDIXGDDWSGCQAVGHAAWFLHMQGVLVPAAGGVGLVVTAXEQRTRPGQLQLRQSVDLTPALXQELRAT

Chain 2:
EWSETCXRXT

Chain 3:
GAHRDALSGE

Docking Ligand Ranking
De NovoRankLigand NameSCORESCORE
RB_PEN
SCORE
NORM_HEVATOMS
SCORE
NORM_CRT_HEVATOMS
SCORE
NORM_WEIGHT
SCORE
NORM_CRT_WEIGHT
SCORE
RB_PEN_NORM_CRT_HEVATOMS
SCORE
NORM_CONTACT
1lobeline261.542275.54210.461789.4460.77506337.56794.23410.4617
2maslinic_acid_methyl_ester262.257270.2577.4930580.17470.53883633.340382.620410.0868
3indigotin263.296263.29613.164896.9991.0039541.133996.99913.1648
4p-menth-1-ene-5_6-diol263.491269.49121.9576115.091.5477347.5418117.71120.2686
5peucedanoside_A263.551279.5518.5016383.89640.60119834.693588.989710.9813
620-O-(2E_4Z-decadienoyl)-ingenol263.614287.6147.322679.83630.5286733.243587.104810.139
7sedumoside_G263.852291.8527.3292279.90840.50682132.798888.388310.1481
8myrrhanolide_A264.277266.27714.6821100.8411.0818742.2765101.60413.9093
9stemofuran_B264.359272.35913.913699.07031.0316641.6207102.06813.9136
10(6R_10S_11S_14S_26R)-26-hydroxy-15-264.46290.467.7782381.63320.56188233.998189.658911.0192
11Benzyl_Beta_-gentiobioside264.703292.7038.8234485.18940.61215335.004794.20069.80382
12shancigusin_D264.762280.76211.031891.7880.82642738.693697.334812.0346
13Darutigenol265.136275.13611.527793.23090.822238.663996.747211.5277
1410H-indolo_[3_2-b]_quinoline265.645265.64515.6262103.3121.2171644.1215103.31215.6262
15corynoxeine265.852275.8529.4947387.54970.69513436.625590.842911.0772
16palmitoleic_acid265.911291.91114.7728101.4641.0494142.0216111.38514.7728
17PJS-1266.025284.0256.0460275.35370.42988831.217680.45248.06136
18peimine266.183272.1838.5865484.73430.61667835.221486.644311.091
19diterpenol_(hypericum_japonicum)266.191282.19112.675896.48370.9164140.1938102.28313.3096
202_7-dihydroxy-1-(p-hydroxybenzyl)-4-methoxy-9_10-dihydrophenanthrene266.485278.48510.249489.95280.76492637.872394.003510.6594
21ebeiedinone266.563268.5638.8854285.78780.64445735.776586.43158.88542
22isocordoin267.051281.05111.610993.9040.86603539.528298.826911.6109
23nardoguaianone_E267.295273.29514.8497101.9921.0677942.4119104.28114.0681
241_3-dihydroxynaphthalene267.299271.29922.2749116.7541.6689149.2201118.50122.2749
255-trihydroxybibenzyl267.329279.32915.7252103.9671.1610343.6159108.63414.8516
26methyl_dihydronortanshinonate267.329271.32910.693191.42510.78542938.288392.793110.6931
27saffloquinoside_A267.413295.4136.3669976.93080.44980531.802784.9868.62624
28monodydroxytanshinone_I267.445269.44512.156695.44660.91504340.299996.160312.1566
292_6-dimethyl-1_5_7-octatrien-3-ol267.521277.52124.3201120.2891.7573750.1026124.78622.2934
30(4E)-1_5-bis(4-hydroxyphenyl)-2-(methoxymethyl)-4-penten-1-ol267.777287.77711.642594.15950.85180139.3818101.19212.7513
311_2_3_4_4a_7-Hexahydro-1_6-dimethyl-4-(1-methylethyl)-naphthalene267.815269.81517.8543108.5941.3106245.469109.40519.1296
32pubeside_C268.07292.077.6591681.9520.53765133.806489.289112.7653
33psoralidin268.088276.08810.723591.68470.79710238.549894.420711.1703
34puqietinone268.094274.0948.6481985.34270.62395935.528587.25278.93646
35retrofractamide_A268.114284.11411.171492.95010.81889538.900698.49711.1714
36denudadione_B268.152276.15210.726191.70670.78784938.406294.442714.1133
37anemarchalconyn268.186278.18614.8992102.3321.1257443.2617106.14815.7756
38americanoic_acid_methyl_ester268.257282.25711.177492.99960.8072838.729597.853116.7661
39Homoisoflavon268.302272.30215.7825104.3461.1962444.1593105.90119.1644
40octadecane268.383298.38314.9102102.4071.0546242.3514113.85414.9102
41phellodensin-A268.453278.45310.325190.61730.75760737.936893.992824.4048
426_7_4-trihydroxyflavanone268.503276.50313.425298.91750.98625341.4282101.86513.4252
43apigenin_6-C-beta-xylopyranosyl-8-C-beta-galactopyranoside268.558296.5586.7139678.52690.47575932.495486.71417.67309
44iso-preleoheterin268.562270.56211.190193.10530.80302138.690693.798712.2074
45(2R_7R)-2_12_13-trihydroxy-10-campherene268.607284.60714.9226102.4931.0560242.3938108.59815.8004
46chuanbeinone268.628270.6288.9542786.45250.6494536.053787.096215.8017
47beta-maaliene268.645268.64517.9096108.931.3146845.6099108.9319.1889
48Humulene_oxide268.673268.67316.7921106.6231.2193544.4828106.62317.9116
49arecoline268.711272.71124.4283120.8251.7314650.0028122.62324.4283
50Ambrein268.756282.7568.6695585.55340.62688635.642590.010110.3368
51neocimiside268.99284.996.5607478.00850.46642732.316182.64859.60679
52glansrin_B269.066297.0664.1394766.91970.29678327.800473.88366.89912
533_3_7_11-tetramethyl-tricyclo[6.3.0.0(2_4)]undec-8-ene269.07269.0717.938109.1021.3167645.6821109.10219.2193
54(+)-epicatechin269.072281.07212.81397.5280.92699840.6386101.87715.8278
55pharboside_B269.118287.1187.9152483.07110.55998734.357588.627414.951
563-(4-hydroxybenzyl)-5_7-dihydroxy-6-methyl-chroman-4-one269.209279.20912.236896.07620.89647440.201299.64512.2368
578-geranylapigenin269.258287.2588.9752886.65540.66245136.349492.44839.28477
58yadanziolide_S269.258281.2589.2847587.63990.65286636.173291.54589.9725
59geraniin269.301303.3014.1430966.97820.29574127.78475.43447.92061
60acetylverticine269.316277.3167.9210683.13220.56856634.54985.60179.97467
613_7-Dihydroxy-4-methoxy-8-methylflavan269.35277.3512.826297.62870.94075140.8667100.52813.4675
62disporopsin269.43281.4312.246896.1550.89135140.1464100.43812.83
63aurantiamide_acetate269.435291.4358.1646984.00060.60613435.304190.85959.97907
64pharboside_A269.486287.4867.9260683.18470.56075234.404488.740914.1835
655_4-dihydroxy-7-methoxy-6-methylflavane269.553277.55312.835997.70240.94146140.8976100.60212.8359
66(2R_3S)-2-(3_4-dihydroxyphenyl)-3-acetylamino-7-(N-acetyl-2-aminoethylene)-1_4-benzodioxane269.561281.5619.6271988.77110.70128937.074192.722911.2317
67sugiol269.59273.5912.254196.2120.89736440.252497.639515.8582
689-oxoneoprocurcumenol269.646271.64615.8615104.8681.1509443.7401105.64615.8615
69tonkinochromane_B269.649281.6497.9308683.23510.58544634.916386.93928.17119
70Episappanol269.664283.66412.257496.23830.88621240.0923101.23512.2574
71nor-rubrofusarin269.684275.68414.1939101.0661.044442.3505103.31413.4842
721-O-3-O-beta-D-galactopyranosyl_glycerol269.71317.717.4919581.68260.52613933.700196.219611.7265
732-[2-(4-methoxyphenyl)-ethyl]chromone269.731277.73112.844397.76660.96226641.2147100.66612.8443
74scandoside269.792291.7929.992389.93070.69296936.94897.264110.7917
75linderagalactone_D269.824273.82414.2012101.1181.0287142.1519102.61715.872
76segetalins_G269.831287.8317.2927480.97640.52029333.584986.378210.3781
77aglycone269.948279.94812.854797.84540.9365240.8657101.4712.8547
78ebeiedine270.011274.0119.0003886.89770.64962836.180788.185112.8577
79(-)-maackiain270.029272.02912.858597.87470.9499541.068398.599613.5014
80apigenin-6-C-Bata-D-glc270.125290.1258.7137285.98940.62475535.722992.3569.00418
811_5_6-trihydroxyxanthone270.184276.18415.0102103.0941.1064343.2262105.38415.8932
82protosappanin_D270.347286.3476.1442476.57790.44719131.972681.1115.0193
83rhynchophylline270.356280.3569.6555689.03270.70320237.180692.325911.7546
84neosalvianen270.364270.36411.265293.73010.84650839.552793.730111.755
856_8-di-C-glucosylapigenin270.38302.386.4376277.78420.45479532.155586.99028.44938
86Elliotinol270.382280.38212.875498.00290.93734440.9215101.62712.8754
871_7-dihydroxyxanthone270.396274.39615.9056105.161.1849444.2485106.71615.9056
88Dihydroxyflavan270.442276.44215.0246103.1931.1163243.3823105.48218.0295
89maniladiol270.443274.4438.4513485.18420.61089535.484586.444113.5221
901_2_3_4_4a_5_6_8a-Octahydro-4a_8-dimethyl-2-(1-methylethenyl)-naphthalene270.531272.53118.0354109.6951.3239245.9302110.50619.3237
91polydatin270.549290.54910.020390.18310.71887737.472796.84979.66247
92longicalycinin_A270.629284.6296.0139876.08580.44243131.88180.021810.0233
93epiglobulol270.653272.65316.9158107.4091.217244.6747108.20218.0435
9417-hydroxycryptotanshinone270.667274.66711.768195.17580.86655239.892396.582315.9216
95liriopeoside_A270.683288.6839.6672689.14050.67586736.722195.068213.5342
96(+)-Epi-bicyclosesquiphellandrene270.722272.72218.0482109.7731.3248545.9627110.58418.0482
97glaucogenin_C_3-O-beta-D-thevetopyranoside270.826280.8267.3196381.2750.5202233.665984.2768.46333
982-hydroxymethyl-3-hydroxyanthraquinone270.852276.85214.2553101.5031.0653842.7552103.75214.2553
992-(3_4-dihydroxyphenyl)-1_3-benzodioxole-5-aldehyde270.862278.86214.2559101.5071.0489642.5355104.50519.3473
1004_5-Dihydroxy-7-methoxy-8-methylflavan270.867278.86712.898498.17850.94604941.0969101.07813.5434
101salviamone270.911270.91112.314196.68350.92055240.728796.683512.3141
1026-methoxy-2-[2-(4-methoxypheny1)-ethyl]-chromone270.935280.93511.779895.26980.87304240.017998.786111.7798
103tonkinochromane_K270.945288.9457.5262482.05650.55004334.307387.507910.421
104bupleuroside_XI270.968308.9684.2338767.74190.29674927.930277.24196.77419
1053_8-dihydrodiligustilide271.032281.0329.6797289.25540.70861837.33892.548610.8413
106dihydroisotanshinone_II271.038271.03812.906698.24060.97393641.514398.240612.9066
107dehydropipernonaline271.041283.04110.841692.69470.79854238.855896.798716.9401
1083-O-galloyl-(-)-shikimic_acid271.045289.04511.784695.30870.8333639.4129101.63812.3202
10914-deoxy-11_12-didehydroandrographolide271.12281.1211.296693.99190.81558439.137897.458711.7878
110Fluoranthene271.187271.18716.9492107.6211.3409246.2006107.62116.9492
111abietatriene_3beta-ol271.254275.25412.916998.31880.94698541.149699.768615.9561
112D-glucose271.298291.29822.6082118.51.5059148.0357127.23619.3784
113(Z)-1beta-hydroxy-2-hydrolanceol271.301285.30115.9589105.5121.1382143.7564110.95715.9589
114ursolic__acid271.304275.3048.2213584.58350.59538935.256485.830614.2792
115imperialine271.346275.3468.753186.37790.6315935.960687.651313.5673
116(20S)-protopanaxatriol271.387287.3877.9819883.77150.56928534.740588.710411.3078
117Cis-(-)-2_4a_5_6_9a-hexahydro-3_5_5_9-tetramethyl-(1H)benzocycloheptene271.468271.46818.0979110.0751.328546.0892110.07518.0979
118phenylpropenoids_rosin271.474289.47412.927398.39860.91618440.7205104.92312.9273
119miltirone271.516273.51612.929398.41360.96157441.386499.138613.5758
120asparenydiol271.558285.55813.5779100.0431.0198142.21105.20122.6299
121(3R)-5_7-_dihydroxy-3-(4-hydroxybenzyl)-6-methylchroman-4-one271.589281.58912.344996.92540.90439840.5565100.49412.3449
1223_8-diprenyl-4_5_7-trihydroxyflavone271.616287.6169.0538787.41420.66825136.667792.563410.0599
123juglanin_B271.646275.64611.810795.520.87521740.121296.926514.2972
124osthenol-7-O-beta_-D-gentiobioside271.666301.6666.9657980.10880.48990133.066888.95529.05553
1253beta_-O-(E)-coumaroyl-D_C-friedooleana-7_9(11)-dien-29-ol271.679283.6796.4685478.15780.47594332.750881.617.76225
126Deoxyshikonin271.68281.6812.937298.47320.94888941.2202102.09812.9372
127Alpinetin271.681277.68113.584100.0881.0052142.0203102.29814.299
128apigenin_6-C-alpha-L-arabinopyranosyl-8-C-beta-D-xylopyra-noside271.69295.697.1497280.81250.50834633.478787.951115.0939
129sappanone_B271.701283.70112.350196.96560.89886440.4849101.24812.3501
130apigenin-6-C-glu-8-C-rha271.707299.7076.62778.79640.46966732.608586.91669.36921
131valencene271.728273.72818.1152110.181.3297746.1334110.99118.1152
132triptotin_J271.734277.73411.814595.5510.8559739.833697.660816.9834
133quercetin-7-O-glucopyranoside271.772295.7728.2355384.72940.5852535.095492.21189.05908
134ellagic_acid271.778279.77812.353596.99280.89936740.599.847913.5889
135verbascose271.814335.8144.7686770.62860.32253628.776787.25846.62961
136barbaloin271.834291.8349.0611287.48410.6497236.344993.920714.307
137tanshinone_IIB271.836275.83611.818995.58670.87594640.151196.993213.5918
138chaetomugilin_D271.864279.8649.0621487.4940.62512535.883190.068714.3086
139canthin-6-one_N-oxide271.876271.87615.1042103.741.1509343.9809103.7415.1042
14019alpha-hydroxyursolic_acid271.886277.8867.9966483.92540.57642534.927885.777511.3286
141decanoyl_acetaldehyde271.958291.95819.4255112.8391.3714746.6369121.13719.4255
1426alpha-hydroxycroomine271.967275.96711.33294.28590.80605439.06695.672611.332
143xanthotoxol271.971273.97118.1314110.2791.3453446.3404111.0920.9209
144gomisin_R272.012278.0129.3797388.53650.67933136.905190.489410.462
145demethyl-auraptenol272.047282.04715.1137103.8051.1047543.4028107.62116.0028
146AC1272.067286.0678.7763686.60750.62596335.91791.064112.9556
147capillin272.072276.07220.9286115.711.6177149.2897117.41122.6727
1481-methyl-2-nonyl-4(1H)-quinolone272.08288.0812.956298.61820.95327741.3242104.41813.604
1495-(alpha-D-glucopyranosyloxymethyl)-2-furancarboxaldehyde272.114290.11413.6057100.2480.94402941.1936106.87916.0067
1502-methylanthraquinone272.117272.11716.0069105.8291.2244844.925105.82916.0069
151levistolide_A272.117280.1179.7184689.61260.71522437.553592.247217.0073
152Hotrienol272.143282.14324.7402122.3671.7877350.9681126.86424.7402
153benzyl_alcohol_xylosyl272.206298.2069.3864188.59960.65060736.394797.06229.72164
154cuneataside_A272.209286.20912.373197.14660.86612340.0369102.14315.1227
155isatisine_A272.223282.2239.0740987.60940.66986636.751890.827710.0823
156curcumadiol272.273278.27317.017108.0511.213744.8098110.43318.1515
157(2S_7S)-2_12_13-trihydroxy-10-campherene272.284288.28415.1269103.8961.0704842.9741110.00114.3307
158piperyline272.285278.28513.6143100.3111.0036142.0602102.52117.0178
159alpha-tocopherol272.289298.2898.7835286.67810.63221636.055894.95488.78352
1607_3_4-trihydroxy-3-benzyl-2H-chromene272.416282.41613.6208100.3591.0079342.1339104.04313.6208
161kansenol272.424284.4248.5132585.80820.61818535.798989.587915.1347
162pingbeimine_C272.432282.4328.012784.0940.5703934.852187.18079.72971
163(+)-citronellol272.439284.43924.7672122.5011.743550.5809127.89624.7672
1642-hydroxymethylophiopogonone_A272.463282.46310.479391.97060.76466238.432195.346212.3847
165Cis-p-mentha-2_8-dien-1-ol272.492276.49224.772122.5251.7900351.0336124.32324.772
166(+)-5alpha__9alpha-dihydroxymatrine272.496276.49613.6248100.3880.97194341.6345101.86213.6248
167panaxydol_chlorohydrine272.543298.54313.6272100.4060.91821140.8574109.98414.3444
1683-Hydroxy-5_6-epoxy-beta-ionol_9-O-beta-D-glucopyranoside272.549292.54910.094490.84950.70163837.353797.516214.3447
169(-)-9alpha-hydroxysophocarpine272.555274.55514.345102.1421.0389142.5758102.89114.345
170atractylon272.571272.57117.0357108.171.260145.4068108.1717.0357
171cadina-1__4-diene272.583274.58318.1722110.5271.3339546.2785111.33819.4702
172(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol272.604296.60411.852395.85670.86162940.0063104.29611.8523
1734_7-Dihydroxyflavanone272.609278.60914.3478102.1621.0638642.9195104.4114.3478
1742_6-dimethyl-3_5_7-octatriene-2-ol272.611280.61124.7828122.5781.7908151.0559126.17524.7828
1753-butylidene-4-hydro-phthalide272.615278.61518.1743110.541.3349446.2935112.97318.1743
17615_16-dihydrotanshinol_B272.623274.62312.39297.29450.91384940.800698.008312.392
1776_7-dihydroxy-indan-4-carbaldehyde272.628278.62820.9714115.9461.5300748.449118.49820.9714
1785-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone272.646292.64612.39397.30260.91379740.8021104.4411.8542
179isozedoarondiol272.678276.67815.1488104.0461.0805943.1505105.57215.1488
180tonkinochromane_H272.692288.6927.791283.36490.57460634.9688.25638.79652
181beta-Terpinene272.693274.69327.2693126.5732.0017452.9971127.50127.2693
182anisocoumarin_H272.713286.71311.857195.89520.86750340.1077100.81811.8571
183Phenethyl_isothiocyanate272.737278.73724.7943122.6351.6708649.9049125.33324.7943
1843-n-butyl_phthalide272.746278.74619.4819113.1661.4337647.4239115.65519.4819
185isocarlinoside272.747302.7476.6523579.09780.46986132.696187.7988.26505
186isorhynchophylline272.783282.7839.7422689.83210.71317837.578993.125310.1031
187ethyl_beta-D-fructofuranoside272.811288.81119.4865113.1931.3102846.0288119.83219.4865
1881-(3_4-methylenedioxyphenyl)-decane272.862290.86214.3612102.2571.0399642.6221109.00217.0539
1895_7_4-trihydroxy-3-methoxy_flavone272.866282.86612.40397.38110.90877740.7491100.9522.7388
190stemoninoamide272.873274.87312.403397.38380.893640.521898.097612.4033
191orientalol_F272.882276.88216.0519106.1271.1546144.1361107.68217.0551
192eudesm-ll-en-2_4alpha-diol272.913278.91316.0537106.1391.1449744.0163108.47216.0537
193Luteolin_7-diglucuronide272.921304.9216.0649176.73010.42813131.711585.726810.497
194cycloartenol272.922282.9228.8039586.87970.63961236.25290.06310.9169
195epilupeol272.929276.9298.8041586.88170.63962736.252888.155119.4949
196carthamoside_A1273.006289.00610.920393.36690.77913338.724598.838816.0592
1973-methylpentadecane273.017297.01717.0636108.3471.2057444.7931117.87117.0636
198camphene273.02273.0227.302126.7252.0041453.0606126.72527.302
1994_7-Dihydroxy-3-methoxy-8-methylflavan273.03281.0313.001498.96240.95360341.425101.86215.1683
2002__4-dihydroxy_benzoic_acid273.031279.03124.821122.7671.7832351.036125.46524.821

Number of generations (max=50):
Population size per generation(max=40):
Property name Minimal value Maximal value Weight in final score
Molecular weight
XLogp
Number of atoms (H excluded)
Number of h-donors
Number of h-acceptors
Polar solvent accessible surface area
Volume
Area
Molecular Refractivity
Radius of gyration
Length
Moment of inertia Ixx
Moment of inertia Iyy
Number of rotatable bonds
Number of rings
Number of aromatic rings
Lipinski rules
(+ maximal number of atoms)
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