Protein sequence
Chain 0:
X

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
  Con.MOL000002717.087729.08734.147259.9152.49649108.682264.26555.1605
1bicyclo_[3.2.0]_hept-6-ene-38.3336-38.3336-5.47623-20.0392-0.407154-8.42634-20.0392-5.47623
23-buten-2-one-33.1489-31.1489-6.62977-19.3856-0.47296-8.03996-18.216-6.62977
3ethyl_methyl_disulfide-32.4523-28.4523-6.49046-18.9782-0.29989-6.81006-16.639-6.49046
4butyraldehyde-32.3275-28.3275-6.46549-18.9052-0.448345-7.76697-16.566-6.46549
5Isobutanol-31.9659-27.9659-6.39317-18.6937-0.431271-7.60982-16.3545-6.39317
61-Butanol-31.6015-25.6015-6.3203-18.4807-0.426355-7.52308-14.9718-6.3203
7diacetyl-31.4363-29.4363-5.23938-17.3-0.365164-7.11951-16.1994-5.23938
8isoamyl_alcohol-31.0267-25.0267-5.17112-17.0746-0.351992-6.97163-13.7727-5.17112
91_3-Butanediol-30.9973-22.9973-5.16621-17.0585-0.343956-6.9138-12.6559-5.16621
102-propenal-30.8465-28.8465-7.71162-19.4321-0.550221-8.05965-18.1722-7.71162
11n-amyl_alcohol-30.7646-22.7646-5.12743-16.9304-0.349018-6.91273-12.5278-5.12743
123-Butenoic_acid-30.2013-26.2013-5.03355-16.6204-0.354975-6.86673-14.4191-5.03355
13dimethyl_disulfide-30.1277-28.1277-7.53192-18.9792-0.319867-6.62166-17.7193-7.53192
14ethanol-29.2565-27.2565-9.75218-20.2854-0.635073-8.16125-18.8986-9.75218
15Butanoic_acid-28.9095-24.9095-4.81825-15.9095-0.331927-6.5219-13.7082-4.81825
162-methyl-3-buten-2-ol-28.8135-24.8135-4.80225-15.8567-0.334535-6.52446-13.6554-4.80225
172_3-butanediol-28.8007-22.8007-4.80012-15.8497-0.319582-6.42386-12.5477-4.80012
18acetate-28.7374-28.7374-7.18435-18.1034-0.486712-7.37998-18.1034-7.18435
19allyl_methyl_disulfide-28.7277-22.7277-4.78795-15.8095-0.238952-5.82064-12.5076-4.78795
20dimethyl_trisulfide-28.3635-24.3635-5.6727-16.5871-0.224665-5.65395-14.2479-5.6727
21Acetaldehyde-27.9905-27.9905-9.33016-19.4075-0.635397-7.92542-19.4075-9.33016
22methyl_cis-1-propenyl_disulfide-27.8082-23.8082-4.6347-15.3035-0.231303-5.63434-13.1022-4.6347
23CaCO3-27.6917-23.6917-6.92293-17.4447-0.446454-6.99561-14.9249-6.92293
24(As2S2)-27.3623-27.3623-13.6812-21.7175-0.248739-5.71062-21.7175-13.6812
25beta-alanine-27.2093-21.2093-4.53488-14.9738-0.308887-6.11521-11.6719-4.53488
26hydrous_magnesium_silicate-25.2058-25.2058-8.40193-17.4767-0.412601-6.39995-17.4767-8.40193
27ethyl_acetate-24.2934-20.2934-4.0489-13.3692-0.275735-5.45954-11.1679-4.0489
281-hexanol-22.0236-12.0236-3.14623-11.513-0.215554-4.71097-6.28543-3.14623
29Calcium_sulfate-21.2366-17.2366-4.24732-12.4193-0.216532-4.60502-10.08-4.24732
30Hexanal-19.6413-11.6413-2.8059-10.2676-0.196107-4.22939-6.08558-2.8059
31(Z)-3-Hexanol-19.0775-11.0775-2.72536-9.97292-0.186719-4.08079-5.79086-2.72536
32(Z)-3-hexen-1-ol-18.9872-10.9872-2.71245-9.92569-0.189576-4.08853-5.74363-2.71245
334-methyl-1-pentanol-18.7284-10.7284-2.67549-9.79042-0.183303-4.00612-5.60836-2.67549
34diallyl_sulfide-18.3911-10.3911-2.6273-9.61408-0.161043-3.79069-5.43202-2.6273
35methyl_propyl_disulfide-15.3092-9.30921-2.55153-8.42498-0.125239-3.08471-5.12306-2.55153
36erythritol-8.126665.87334-1.01583-4.06333-0.0665465-1.638012.93667-1.01583
37D-threitol4.975118.97510.6218882.487550.04073951.002789.487550.621888
38ethyl_methyl_trisulfide5.2347611.23480.872462.88080.03731811.007486.182730.87246
392-propene-1-sulfinothioic_acid_S-methyl_ester5.560511.56050.7943582.90680.04081881.080686.043340.794358
401-methyl-cyclohexene12.800112.80011.828596.691370.1331042.793886.691371.82859
41phenol12.86614.8661.8386.725810.1367152.828587.771321.838
42Toluene13.223813.22381.889116.912820.1435272.927856.912821.88911
43ethyl_cis-1-propenyl_disulfide13.341319.34131.905896.974250.09937622.6055110.11081.90589
44cyclohexanol13.434515.43451.919217.022980.1341362.892878.06851.91921
454-pyridinamine14.971114.97112.138737.826280.1590683.291277.826282.13873
46furfural15.224517.22452.174937.958720.1584533.324019.004232.17493
472-ethyl-furan16.076318.07632.296618.4040.1672453.509479.449522.29661
482-methoxy-1H-pyrrole16.346218.34622.335188.545130.1683173.556219.590652.33518
492-furanmethanol16.865720.86572.409388.816660.1719273.6569310.90772.40938
50Prenol17.450521.45052.908419.603360.2026063.9514411.80462.90841
51nor-psi-tropine18.27820.2782.030888.787120.1437133.634549.748622.03088
52Allyl_isothiocyanate18.325222.32523.054210.08480.1848233.959312.2863.0542
53butyl-cyclobutane18.440624.44062.305089.220310.1643433.8232612.22032.30508
54dimethyl_tetrasulfide18.842824.84283.1404810.36960.1190273.483213.67153.14048
55Crotonaldehyde19.146821.14683.8293711.19710.2731834.643912.36683.82937
56crotonic_acid19.313221.31323.2188610.62840.2274.3911411.72913.21886
575-hydroxymethyl-5H-furan-2-one20.83524.8352.6043710.41750.1826064.2956912.41752.60437
58succinic_acid21.893127.89312.7366410.94660.1886174.4881213.94662.73664
593-methyl-butanoic_acid22.60426.6043.2291411.81640.2235324.8518113.90753.22914
60isobutyl_acetate27.95333.9533.4941313.97650.240655.7290316.97653.49413
61betaine31.718135.71813.9647615.85910.2707526.482317.85914.53116
62hexanoic_acid32.20340.2034.0253816.10150.2796666.6192820.10154.02538
63ethyl_trans-1-propenyl_disulfide35.002741.00275.0003918.2980.2607286.8359321.43455.00039
64allyl_methyl_trisulfide35.723543.72355.1033618.67480.2345856.6896422.85685.10336
652-Heptanone36.301644.30164.537718.15080.3179277.4827322.15084.5377
662_4-pyrimidinedione39.017439.01744.8771819.50870.3480848.092219.50874.87718
67heptanal39.14949.1494.8936319.57450.3428658.0696624.57454.89363
682-deoxy-D-ribitol44.93960.9394.9932321.60440.330088.7355229.29645.61738
692-Heptanol46.049556.04955.7561923.02480.3963029.4368228.02485.75619
701-heptanol46.434758.43475.8043423.21740.3996179.5157529.21745.80434
71methyl_trans-1-propenyl_trisulfide46.929152.92916.7041624.53260.3081688.7880227.66916.70416
72methyl_propyl_trisulfide47.486855.48686.7838324.82410.3077578.8535629.00626.78383
73methyl_cis-1-propenyl_trisulfide48.824454.82446.9749125.52330.3206149.1429328.65996.97491
74ethyl_pyruvate52.351558.35156.5439326.17570.45086310.730829.17577.47878
75allyl_trans-1-propenyl_disulfide55.477763.47776.9347127.73880.37930910.529631.73886.93471
763-methyl-phenol58.989160.98917.3736329.49450.54551812.381830.49457.37363
77hydroquinone63.033767.03377.8792131.51690.57247113.151233.51697.87921
78Resorcinol63.041467.04147.8801731.52070.57254113.152833.52077.88017
791_4-Benzenediamine63.043263.04327.880431.52160.58295613.232431.52167.8804
80benzaldehyde63.052965.05297.8816231.52650.59417713.318132.52657.88162
811_2-dimethyl-benzene63.085863.08587.8857331.54290.59425213.323331.54297.88573
822-methyl-phenol63.085965.08597.8857431.5430.58340513.241732.5437.88574
83glucosinalbin63.159365.15937.8949131.57960.58408313.257132.57967.89491
84bicyclo[4.2.0]octa-1_3_5-triene63.202763.20277.9003431.60130.60687813.433531.60137.90034
85p-xylene63.203363.20337.9004231.60170.59535913.348131.60177.90042
86styrene63.220465.22047.9025431.61020.60704713.437332.61027.90254
87catechol63.25367.2537.9066331.62650.57446313.19733.62657.90663
88morillol63.750575.75057.0833930.64810.49724312.642936.41717.08339
89benzyl_alcohol64.451968.45198.0564832.22590.59603713.528434.22598.05648
905-methyl-_2-furancarboxaldehyde65.710467.71048.213832.85520.59678113.709733.85528.2138
913_3_5-trimethyl_cyclohexene65.878365.87837.3198131.6710.53034413.203231.6717.31981
922-hexenal66.564272.56429.5091634.79690.67825714.430837.93359.50916
93ethyl-pyrazine66.966568.96658.3708133.48320.61923414.055834.48328.37081
94gamma-guanidinooxypropylamine67.120779.12077.4578632.26830.50781313.176738.03737.45786
953-hexen-1-ol68.14576.1459.73535.62330.68038814.673839.80549.735
962beta_3beta-dihydroxynortropane68.654672.65466.8654631.86660.47948513.123133.72336.86546
97succinic_acid_methyl_ester68.698876.69887.633233.02690.52399413.523136.87297.6332
98L-pyroglutamic_acid68.754570.75457.6393933.05370.53669213.638834.01527.63939
99gamma-lactone69.044771.04477.6716433.19320.53054213.624734.15478.63059
100Heptanoic_acid69.580279.58027.7311333.45070.53865513.764538.25827.73113
101Na2B4O770.439870.43986.4036131.67280.45374813.106431.67286.40361
102pyroglutamic_acid70.465472.46547.8294933.87620.55004713.978234.83777.82949
103Diallyl_disulfide70.951980.95198.8689935.4760.48510813.466540.4768.86899
104methyltartronic_acid71.379977.37997.931134.31590.54046214.016537.20047.9311
1056-methylheptanal72.048982.04898.0054334.63750.56196814.288639.4458.00543
1065-hydroxy-4-oxo-pentanoic_acid72.806382.80638.0895935.00160.55532414.331639.80918.08959
1073beta_6exo-dihydroxynortropane73.410677.41067.3410634.07420.51270114.032335.93087.34106
108alpha-(methylenecyclopropyl)glycine73.540179.54018.1711235.35440.58303214.663838.23898.17112
1092alpha_3beta-dihydroxynortropane74.147378.14737.4147334.41610.51784614.173136.27277.41473
110delta3-carene75.279375.27937.5279334.94150.55259814.630334.94157.52793
1111-Deoxy-D-lyxitol75.436689.43668.3818436.26610.55408614.663842.99668.38184
1123-carene76.901576.90157.6901535.69450.56450614.945635.69458.54461
1134_4_6_6-tetramethyl-bicyclo[3.177.383377.38337.7383335.91810.56804215.039235.91817.73833
114allyl_cis-1-propenyl_disulfide77.778385.77839.7222938.88920.53178114.762242.88929.72229
1156-methyl-5-hepten-2-one78.062184.06218.6735637.52830.61859715.563140.41288.67356
1163_7_7-trimethyl-1_3_5-cycloheptatriene78.524478.52447.8524436.44780.58507715.33736.44787.85244
117(+)4-Carene82.389482.38948.2389438.24180.60479116.012138.24188.23894
118n-nonane83.297395.29739.2552640.04520.64949116.517545.81429.25526
1195-hexenyl-oxirane83.81293.8129.3124540.29260.66416316.709545.10019.31245
120methyl_4-methylvalerate83.979891.97989.3310840.37330.64509516.570144.21939.33108
1212_4-Heptanedione84.105892.10589.3450840.43380.65622516.681544.27989.34508
122(+)-4-carene84.484184.48418.4484139.2140.62016716.419239.2148.44841
1232-Carene85.081185.08118.5081139.49120.6245516.535339.49129.45346
124indole86.212786.21279.5791941.44680.73594217.619641.44689.57919
1252-Octenal_(E)88.445398.44539.8272542.52010.70087817.633247.32769.82725
1262-cyclopropylthiophene90.752292.752211.34445.37610.73072918.189646.376111.344
127(1S)-(-)-alpha-pinene92.147292.14729.2147242.7710.67641917.908542.7719.21472
128(1R)-(+)-alpha-pinene92.329192.32919.2329142.85540.67775417.943942.85549.23291
129octanal92.8936104.89410.321544.65860.72455418.422450.427610.3215
130(1R)-(+)-beta-pinene93.205193.20519.3205143.2620.68418518.114143.2629.32051
1312-Ethyl-hexenal93.467101.46710.385244.93420.74067218.634348.780210.3852
1321-octanol93.9413107.94110.437945.16230.72138218.533651.892810.4379
1334-methyl-1-heptanol93.9795105.97910.442245.18060.72167518.541150.949610.4422
134(1S)-6_6-dimethyl-2-methylene-bicyclo[3.1.1]heptane95.374195.37419.5374144.26870.70010618.535744.26879.53741
1356-methyl-1-heptanol95.5139107.51410.612745.91830.73345818.843851.687310.6127
1366_6-Dimethyl-bicyclo[3.1.1]heptan-2-one95.733795.73379.5733744.43560.69270918.516644.43569.57337
137alpha-fenchene96.207496.20749.6207444.65550.70622318.697644.65559.62074
1384-Octanone98.3434108.34310.92747.27860.76706119.503252.086110.927
1393-octanol98.8186110.81910.979847.5070.75883519.495853.27610.9798
140adonitol98.9058116.9069.8905845.9080.65007218.526954.26299.89058
141thymine99.502799.502711.055947.83590.78896519.841647.835911.0559
142(S)-3-Ethyl-4-methylpentanol99.8114109.81111.090247.98430.76645919.691752.791811.0902
143camphene102.371102.37110.237147.51650.75146919.895547.516510.2371
144Maltol103.761105.76111.52949.8830.82279320.691250.844511.529
1452alpha_3beta_4alpha-rihydroxynortropane104.8110.89.5273147.12290.65836119.337349.82089.52731
146glutamic_acid105.568115.56810.556849.00040.72747520.089153.64210.5568
147methyl_pyroglutamate108.606112.60610.860650.41050.7587320.761852.267110.8606
148glutaric_acid_methyl_ester109.305119.30510.930550.7350.75314420.799555.376610.9305
149coumaran110.956110.95612.328453.3420.92352422.486253.34212.3284
150pantoic_acid111.086121.08611.108651.56150.75492621.041456.20311.1086
1514-Methyl_catechol113.028117.02812.558754.33830.91053422.658156.261312.5587
1522_3-dimethyl-phenol113.04115.0412.5654.34380.9253422.781855.305312.56
153benzoate113.086115.08612.565154.36610.93374622.856855.327612.5651
154pyrogallic_acid113.088119.08812.565354.3670.89675522.551257.251512.5653
1554-Hydroxybenzaldehyde113.102117.10212.566954.37370.92616922.796956.296712.5669
156Orcinol113.134117.13412.570554.38930.91138822.679356.312312.5705
157benzamide113.247115.24712.58354.44350.93487422.887755.40512.583
1582-Hydroxy-benzaldehyde113.31117.3112.5954.47370.92787222.838956.396712.59
1592_3-dihydro-1H-indene113.559113.55912.617754.59350.9609823.141254.593512.6177
160(3R)-2-hydroxymethylbutane-1_2_3_4-tetrol114.479132.47911.447953.13660.7524321.44461.491412.7199
1614-hydroxybenzyl_alcohol114.634120.63412.737155.11030.9234722.9857.994812.7371
162beta-phenyl_ethyl_alcohol114.684120.68412.742755.13450.93880423.113258.01912.7427
1633-Methoxyphenol115.246119.24612.805155.40430.92839723.102657.327312.8051
1646-hydroxymethyl-3-pyridinol115.389121.38912.82155.47320.92218123.0758.357712.821
1652-methoxyphenol115.545119.54512.838455.54840.93081223.162757.471412.8384
166phenylacetaldehyde115.818119.81812.868755.67970.96399623.471657.602712.8687
1674-Methyl-1-(1-methylethyl)-bicyclo[3.1.0]hexane116.018118.01811.601853.85060.83922322.437554.778912.8908
168Hexanedioic_acid116.034126.03411.603453.8580.80509522.131258.499611.6034
1695-(hydroxymethyl)-2-furaldehyde116.094122.09412.899455.81230.92059423.150658.696812.8994
1701_5_5-Trimethyl-6-methylene-cyclohexene116.204116.20411.620453.93710.85301122.583953.937111.6204
1713_6_6-trimethyl-cyclohex-2-enol116.66118.6611.66654.14880.83199122.455455.077212.9622
172allicin116.865126.86512.98556.18280.72023221.426360.990312.985
1732_6-dimethylheptanal116.939126.93911.693954.27830.82215922.402258.919911.6939
1742_4-hexadienal117.141121.14116.734461.23631.2186425.57263.327316.7344
1752_3-dihydro-3_5-dihydroxy-6-methyl-4H-pyran-4-one117.211121.21111.721154.40440.81326322.355756.26111.7211
1762_3-dihydro-2_5-dihydroxy-6-methyl-4H-pyran-4-one117.939121.93911.793954.74230.81831422.494656.598911.7939
177heptenoic_acid118.657126.65713.184257.04460.9331523.596560.890613.1842
178fumaric_acid119.288123.28814.910959.64381.0458724.597461.643814.9109
179(Z)-3-hexenyl_acetate119.57129.5711.95755.49950.84090522.908560.141111.957
1802-Methyl-benzoxazole121.533121.53312.153356.41060.91277923.800456.410612.1533
1813-thujene121.781123.78112.178156.52560.89394823.667757.453912.1781
1822-hydroxy_purine123.097125.09712.309757.13660.90431523.929858.064912.3097
1835-(1-Methylethyl)-bicyclo[3.1.0]hexan-2-one123.19125.1912.31957.17960.89137423.82758.107917.5985
184Adenine124.042124.04212.404257.57530.9178824.171857.575312.4042
1852alpha_3beta_6exo-trihydroxynortropane124.694130.69411.335956.06820.78333623.008158.76611.3359
1864-Methylene-1-(1-methylethyl)-bicyclo[3.1.0]hexane125.139127.13912.513958.08420.91859824.320359.012612.5139
1871H-Indol-5-ol128.081130.08112.808159.44970.96195525.082760.37812.8081
1882-Methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene128.139130.13912.813959.47680.94062124.903460.405112.8139
1891-(1_4-Dimethyl-3-cyclohexen-1-yl)-ethanone128.821130.82111.71157.92380.8462424.126258.823111.711
190Octanoic_acid129.317141.31712.931760.02380.90305424.717865.593712.9317
1911H-Benzimidazole-2-amine129.944129.94412.994460.31480.9758825.44760.314812.9944
192allantion130.016132.01611.819658.46080.82221824.043259.360111.8196
193(1S)_-_(-)-camphor130.842130.84211.894758.83240.85951424.504758.832411.8947
194hexyl_acetate131.953143.95313.195361.24730.91502225.162766.817313.1953
195Isopiperitenone133.492135.49212.135660.02380.8886925.112360.923112.1356
1962_6-dimethyl-2-heptenal133.503141.50313.350361.96640.95210825.697465.679714.8336
197[Z]-2-nonenal135.025147.02513.502562.6730.96296525.990468.242915.0028
1982-fuanmethanol_acetate135.43141.4313.54362.86090.9664326.073565.645813.543
199beta-myrcene136.083144.08313.608363.16390.99893226.447266.877213.6083
2002-amylfuran136.283144.28313.628363.25670.98611126.359466.9713.6283

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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