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
1(As2S2)80804063.4960.72724616.696363.49640
2Acetaldehyde13013043.333390.1372.9510636.809190.13743.3333
3ethanol13013243.333390.1372.8219236.264191.523743.3333
4hydrous_magnesium_silicate13013043.333390.1372.1280133.008190.13743.3333
52-propenal18018245113.3933.2107347.0309114.65345
6acetate18018045113.3933.0485746.2254113.39345
7CaCO318018445113.3932.9020145.4724115.91345
8dimethyl_disulfide18018245113.3931.9110739.5616114.65345
93-buten-2-one23023246.0001134.5053.2815955.7846135.67546.0001
10Calcium_sulfate23023446134.5052.3451249.8739136.84446
11Crotonaldehyde23023246134.5053.2815955.7845135.67446
12dimethyl_trisulfide230.006234.00646.0012134.5081.8218645.8491136.84746.0012
13ethyl_methyl_disulfide230.01234.0146.002134.5112.1255148.2672136.8546.002
14Isobutanol230.121234.12146.0241134.5753.104754.7827136.91546.0241
151-Butanol230.175236.17546.035134.6073.1054354.7956138.11646.035
16butyraldehyde231.164235.16446.2328135.1863.2059855.5393137.52546.2328
17crotonic_acid28028246.6667154.093.2910263.6623155.19146.6667
18diacetyl28028246.6667154.093.2524963.4129155.19146.6667
19Prenol280.003284.00346.6672154.0923.2509463.4032156.29346.6672
20Allyl_isothiocyanate280.008284.00846.668154.0942.8240860.4978156.29646.668
21dimethyl_tetrasulfide280.008286.00846.668154.0941.7687551.761157.39646.668
22methyl_cis-1-propenyl_disulfide280.008284.00846.668154.0942.3290556.7335156.29646.668
23allyl_methyl_disulfide280.009286.00946.6682154.0952.3290656.7338157.39746.6682
24ethyl_acetate280.014284.01446.6689154.0973.1782262.9285156.29946.6689
25ethyl_methyl_trisulfide280.014286.01446.6689154.0971.9961953.8915157.39946.6689
262_3-butanediol280.02286.0246.67154.1013.1071962.4572157.40346.67
27methyl_propyl_disulfide280.078286.07846.6797154.1332.2912156.4341157.43546.6797
282-methyl-3-buten-2-ol280.087284.08746.6812154.1383.2519163.4222156.33946.6812
291_3-Butanediol280.126288.12646.6877154.1593.1083762.4808158.56246.6877
30isoamyl_alcohol280.256286.25646.7094154.2313.1794562.973157.53346.7094
31n-amyl_alcohol280.284288.28446.714154.2463.1797762.9792158.64946.714
323-Butenoic_acid281.348285.34846.8914154.8323.3068763.9689157.03346.8914
33beta-alanine282.509288.50947.0849155.4713.2071263.4931158.77347.0849
34Butanoic_acid282.56286.5647.0933155.4993.2442363.7447157.747.0933
351-methyl-cyclohexene33033047.1429172.513.4315672.0289172.5147.1429
362-methoxy-1H-pyrrole33033247.1429172.513.39871.7933173.55647.1429
374-pyridinamine33033047.1429172.513.5062472.5476172.5147.1429
38bicyclo_[3.2.0]_hept-6-ene33033047.1429172.513.5050472.5394172.5147.1429
39cyclohexanol33033247.1429172.513.2948671.0594173.55647.1429
40Fe3O433033847.1429172.511.4251853.7402176.69247.1429
41furfural33033247.1429172.513.4345772.0499173.55647.1429
42phenol33033247.1429172.513.5066172.5502173.55647.1429
43Toluene33033047.1429172.513.5817473.0646172.5147.1429
44methyl_trans-1-propenyl_trisulfide330.004336.00447.1435172.5122.1670361.7971175.64947.1435
452_4-hexadienal330.006334.00647.1437172.5133.4331272.0406174.60447.1437
46diallyl_sulfide330.006338.00647.1437172.5132.8897268.0194176.69547.1437
47methyl_cis-1-propenyl_trisulfide330.007336.00747.1439172.5142.1670561.7976175.6547.1439
482-ethyl-furan330.011332.01147.1444172.5163.4331872.0418173.56147.1444
49allyl_methyl_trisulfide330.011338.01147.1444172.5162.1670761.7983176.69847.1444
50ethyl_trans-1-propenyl_disulfide330.013336.01347.1448172.5172.458264.4506175.65447.1448
51ethyl_cis-1-propenyl_disulfide330.015336.01547.1449172.5182.4582164.4508175.65447.1449
52(Z)-3-hexen-1-ol330.027338.02747.1467172.5243.2951371.0652176.70647.1467
533-hexen-1-ol330.031338.03147.1473172.5263.2951771.066176.70847.1473
542-hexenal330.079336.07947.1541172.5513.3633471.5597175.68847.1541
55methyl_propyl_trisulfide330.08338.0847.1544172.5522.1392161.541176.73447.1544
56(Z)-3-Hexanol330.241338.24147.1773172.6363.232270.6405176.81847.1773
572-furanmethanol330.244334.24447.1777172.6383.3664771.6058174.72947.1777
584-methyl-1-pentanol330.366338.36647.1951172.7013.2334270.6671176.88347.1951
591-hexanol330.398340.39847.1997172.7183.2337470.674177.94647.1997
60Hexanal331.39339.3947.3414173.2373.3087371.3587177.41947.3414
613-methyl-butanoic_acid332.616336.61647.5165173.8773.2892571.3938175.96947.5165
622-propene-1-sulfinothioic_acid_S-methyl_ester338.558344.55848.3655176.9842.4853165.7985180.12148.3655
631_2-dimethyl-benzene38038047.51903.579580.253419047.5
641_4-Benzenediamine38038047.51903.5138379.759619047.5
652_4-pyrimidinedione38038047.51903.3900778.811919047.5
662-methyl-phenol38038247.51903.5141679.76219147.5
673-methyl-phenol38038247.51903.5141679.76219147.5
685-methyl-_2-furancarboxaldehyde38038247.51903.4511679.282519147.5
69benzaldehyde38038247.51903.5809280.263919147.5
70bicyclo[4.2.0]octa-1_3_5-triene38038047.51903.6487980.767919047.5
71catechol38038447.51903.4511679.282519247.5
72glucosinalbin38038247.51903.5141679.76219147.5
73hydroquinone38038447.51903.4511679.282519247.5
74p-xylene38038047.51903.579580.253419047.5
75Resorcinol38038447.51903.4511679.282519247.5
76styrene38038247.51903.6487980.767919147.5
77fumaric_acid380.004384.00447.5006190.0023.3317478.3579192.00247.5006
78allyl_cis-1-propenyl_disulfide380.01388.0147.5012190.0052.5981872.1251194.00547.5012
79allyl_trans-1-propenyl_disulfide380.011388.01147.5013190.0052.5981972.1252194.00547.5013
80Diallyl_disulfide380.011390.01147.5014190.0062.5981972.1253195.00647.5014
81ethyl_pyruvate380.013386.01347.5017190.0073.2727677.894193.00747.5017
82ethyl-pyrazine380.014382.01447.5017190.0073.5139679.7624191.00747.5017
832_4-heptadienal380.017386.01747.5021190.0083.4499979.2759193.00847.5021
845-hydroxymethyl-5H-furan-2-one380.021384.02147.5026190.013.3306578.3516192.0147.5026
85D-threitol380.04394.0447.505190.023.1120276.6009197.0247.505
86erythritol380.042394.04247.5053190.0213.1120476.6013197.02147.5053
87isobutyl_acetate380.13386.1347.5162190.0653.2725877.9084193.06547.5162
882-cyclopropylthiophene380.377382.37747.5472190.1893.0627776.2397191.18947.5472
892-Heptanol380.404390.40447.5505190.2023.2737577.9552195.20247.5505
90butyl-cyclobutane380.472386.47247.559190.2363.3907778.8826193.23647.559
911-heptanol380.51392.5147.5637190.2553.2746777.977196.25547.5637
92benzyl_alcohol381.344385.34447.668190.6723.5265980.0441192.67247.668
93betaine381.373385.37347.6716190.6863.2554877.942192.68647.6716
942-Heptanone381.389389.38947.6736190.6943.3401878.6144194.69447.6736
95heptanal381.503391.50347.6879190.7513.3411878.6379195.75147.6879
96hexanoic_acid382.789390.78947.8486191.3943.3243278.6816195.39447.8486
97succinic_acid385.006391.00648.1257192.5033.3169578.9268195.50348.1257
982_3-dihydro-1H-indene43043047.7778206.7223.6388287.6259206.72247.7778
992_3-dimethyl-phenol43043247.7778206.7223.5199786.6613207.68447.7778
1002-Hydroxy-benzaldehyde43043447.7778206.7223.5211886.6713208.64547.7778
1013_3_5-trimethyl_cyclohexene43043047.7778206.7223.4616586.1801206.72247.7778
1024-Hydroxybenzaldehyde43043447.7778206.7223.5211886.6713208.64547.7778
1034-Methyl_catechol43043447.7778206.7223.46486.1995208.64547.7778
104benzamide43043247.7778206.7223.5497386.9048207.68447.7778
105benzoate43043247.7778206.7223.5504986.9111207.68447.7778
106coumaran43043047.7778206.7223.5790487.1434206.72247.7778
107gamma-lactone43043247.7778206.7223.3041384.8525207.68447.7778
108indole43043047.7778206.7223.6706387.8805206.72247.7778
109Maltol43043247.7778206.7223.4097885.7474207.68447.7778
110nor-psi-tropine43043247.7778206.7223.3809385.5049207.68447.7778
111Orcinol43043447.7778206.7223.46486.1995208.64547.7778
112pyrogallic_acid43043647.7778206.7223.4097885.7474209.60747.7778
113thymine43043047.7778206.7223.409585.7451206.72247.7778
114Allitridum430.014442.01447.7793206.7292.4114776.3981212.49847.7793
1151-Deoxy-D-lyxitol430.034444.03447.7816206.7393.1586383.5927213.4747.7816
116gamma-guanidinooxypropylamine430.135442.13547.7928206.7873.2542684.4411212.55647.7928
1172-deoxy-D-ribitol430.154446.15447.7949206.7963.1595183.6159214.48847.7949
118heptenoic_acid430.191438.19147.799206.8143.3831285.5488210.6647.799
1196-hydroxymethyl-3-pyridinol430.244436.24447.8049206.843.4384986.0199209.72447.8049
1205-(hydroxymethyl)-2-furaldehyde430.248436.24847.8053206.8423.4117485.7968209.72647.8053
1212-Octenal_(E)430.31440.3147.8123206.8723.4099685.7902211.67947.8123
122morillol430.397442.39747.8219206.9133.3570285.3553212.68247.8219
1233-octanol430.458442.45847.8287206.9433.3055284.9247212.71247.8287
1246-methyl-1-heptanol430.598442.59847.8442207.013.3065984.9522212.77947.8442
1254-methyl-1-heptanol430.606442.60647.8451207.0143.3066684.9538212.78347.8451
126(S)-3-Ethyl-4-methylpentanol430.612440.61247.8458207.0173.306784.955211.82447.8458
1271-octanol430.635444.63547.8484207.0283.3068884.9596213.75847.8484
128n-nonane430.675442.67547.8528207.0473.3580985.4012212.81647.8528
1296-methyl-5-hepten-2-one431.122437.12247.9024207.2623.416485.952210.14647.9024
130methyl_4-methylvalerate431.283439.28347.9204207.3393.3129385.0966211.18547.9204
1314-hydroxybenzyl_alcohol431.344437.34447.9271207.3693.4748286.4689210.25347.9271
132beta-phenyl_ethyl_alcohol431.365437.36547.9294207.3783.5311486.9363210.26347.9294
1332-Ethyl-hexenal431.426439.42647.9362207.4083.418886.0126211.25447.9362
1346-methylheptanal431.583441.58347.9536207.4833.3662785.5905212.29147.9536
135octanal431.615443.61547.9572207.4993.3665285.5969213.26847.9572
1363-Methoxyphenol432.108436.10848.012207.7363.4809886.622209.65948.012
137pyroglutamic_acid432.183434.18348.0203207.7723.3735885.7318208.73348.0203
138L-pyroglutamic_acid432.185434.18548.0206207.7733.373685.7323208.73548.0206
1392-methoxyphenol432.4436.448.0445207.8763.4833386.6806209.79948.0445
1404-Octanone432.445442.44548.0495207.8983.37385.7616212.70648.0495
1415-hexenyl-oxirane432.534442.53448.0594207.9413.4275986.2336212.74854.0668
142phenylacetaldehyde432.692436.69248.0769208.0173.6014487.6889209.9448.0769
143Heptanoic_acid432.901442.90148.1001208.1173.351385.6374212.92548.1001
144succinic_acid_methyl_ester433.619441.61948.1799208.4623.3073985.3559212.30848.1799
145alpha-(methylenecyclopropyl)glycine433.732439.73248.1925208.5173.4386686.4857211.40148.1925
146methyltartronic_acid433.781439.78148.1979208.543.2844385.1792211.42548.1979
1472_4-Heptanedione433.861441.86148.2067208.5783.3851586.0517212.42448.2067
1485-hydroxy-4-oxo-pentanoic_acid434.712444.71248.3014208.9883.3157385.5712213.79548.3014
1492-propene-1-sulfinothioic_acid_S-(E)-1-propenyl_ester438.582446.58248.7313210.8482.7029680.4106214.69448.7313
150allicin438.582448.58248.7313210.8482.7029680.4107215.65648.7313
151(1R)-(+)-alpha-pinene48048048222.7963.523593.2866222.79648
152(1R)-(+)-beta-pinene48048048222.7963.523593.2866222.79648
153(1S)-6_6-dimethyl-2-methylene-bicyclo[3.1.1]heptane48048048222.7963.523593.2866222.79648
154(1S)-(-)-alpha-pinene48048048222.7963.523593.2866222.79648
155(+)4-Carene48048048222.7963.523593.2866222.79648
156(+)-4-carene48048048222.7963.523593.2866222.79648
1571_5_5-Trimethyl-6-methylene-cyclohexene48048048222.7963.523593.2866222.79648
1581H-Benzimidazole-2-amine48048048222.7963.6047993.9985222.79648
1591H-Indol-5-ol48048248222.7963.6050794.0009223.72548
1601-Methyl-4-(1-methylethenyl)-benzene48048248222.7963.6309894.2256223.72548
1611-Methyl-4-(1-methylethylidene)-cyclohexene48048048222.7963.523593.2866222.79648
1622_3-dihydro-2_5-dihydroxy-6-methyl-4H-pyran-4-one48048448222.7963.3304791.5509224.65348
1632_3-dihydro-3_5-dihydroxy-6-methyl-4H-pyran-4-one48048448222.7963.3304791.5509224.65348
1642alpha_3beta-dihydroxynortropane48048448222.7963.3523391.7508224.65348
1652beta_3beta-dihydroxynortropane48048448222.7963.3523391.7508224.65348
1662-Carene48048048222.7963.523593.2866222.79648
1672-hydroxy_purine48048248222.7963.5262593.3108223.72548
1682-Methyl-benzoxazole48048048222.7963.6050794.0009222.79648
1693_4-Dihydroxybenzaldehyde48048648222.7963.4752992.8591225.58148
1703_6_6-trimethyl-cyclohex-2-enol48048248222.7963.4232492.3932223.72548
1713_7_7-trimethyl-1_3_5-cycloheptatriene48048048222.7963.5764393.7513222.79648
1723beta_6exo-dihydroxynortropane48048448222.7963.3523391.7508224.65348
1733-carene48048048222.7963.523593.2866222.79648
1743-hydroxybenzoic_acid48048448222.7963.5008493.0861224.65348
1754_4_6_6-tetramethyl-bicyclo[3.148048048222.7963.523593.2866222.79648
1764-hydroxy_benzoic_acid48048448222.7963.5008493.0861224.65348
1774-hydroxyacetophenone48048448222.7963.5256893.3058224.65348
1786_6-Dimethyl-bicyclo[3.1.1]heptan-2-one48048048222.7963.4731892.8403222.79648
179Adenine48048048222.7963.5518793.5362222.79648
180alpha-fenchene48048048222.7963.523593.2866222.79648
181camphene48048048222.7963.523593.2866222.79648
182delta3-carene48048048222.7963.523593.2866222.79648
183Salicylic_acid48048448222.7963.5008493.0861224.65348
184Tetramethylpyrazine48048048222.7963.5243393.2939222.79653.3333
185trigonelline48048248222.7963.5001893.0802223.72548
186uracil48048048222.7963.4250592.4095222.79648
1871-(2-Hydroxyphenyl)-ethanone480.001484.00148.0001222.7973.5256893.3059224.65348.0001
1881_3_8-p-menthatriene480.001482.00148.0001222.7973.5764493.7515223.72548.0001
1892_6-Dimethyl-2_4_6-octatriene480.003484.00348.0003222.7983.5235393.2871224.65448.0003
190p-mentha-1(7)_2_8-trien480.004482.00448.0004222.7983.5764693.7521223.72748.0004
191allo-ocimene480.005484.00548.0005222.7983.5235493.2875224.65548.0005
192guvacoline480.005484.00548.0005222.7993.4002492.1865224.65548.0005
193cinnamyl_alcohol480.007486.00748.0007222.7993.577693.7624225.58448.0007
194(-)-limonene480.01482.0148.001222.8013.5235893.2885223.72948.001
195dipentene480.011482.01148.0011222.8013.5235893.2887223.7348.0011
196beta-Terpinene480.012482.01248.0012222.8023.523693.289223.7348.0012
197(E)-beta-ocimene480.013486.01348.0013222.8023.523693.289225.58748.0013
1981-methyl-4-(1-methylethyl)-1_4-cyclohexadiene480.013482.01348.0013222.8023.523693.289223.7348.0013
199cinnamaldehyde480.014484.01448.0014222.8033.6322394.2382224.65948.0014
200cis-alloocimene480.014484.01448.0014222.8033.523693.2892224.65948.0014

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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