Protein sequence
Chain A:
GDTPSNPLRPIADDTIDHASHTPGSVSSAFILEAMVNVISGPKVLMKQIPIWLPLGVADQKTXSFDSTTAAIMLASXTITHFGKATNPLVRVNRLGPGIPDHPLRLLRIGNQAFLQEFVLPPVQLPQXFTFDLTALKLITQPLPAATWTDDGALRPGISFHPKLRPILLPNKNSADLTSPEKIQAIMTSLQDFKIVPIDPTKNIMGIEVPETLVLKLTGGQPIIPVLLPKXIGLDPVAPGDLTMVITQDCDTCHSPASLP

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)80804063.4960.72724616.696363.496inf
2Acetaldehyde13013043.333390.1372.9510636.809190.137inf
3ethanol13013243.333390.1372.8219236.264191.5237inf
4hydrous_magnesium_silicate13013043.333390.1372.1280133.008190.137inf
52-propenal18018245113.3933.2107347.0309114.653inf
6acetate18018045113.3933.0485746.2254113.393inf
7CaCO318018445113.3932.9020145.4724115.913inf
8dimethyl_disulfide18018245113.3931.9110739.5616114.653inf
93-buten-2-one23023246.0001134.5053.2815955.7846135.675inf
10Calcium_sulfate23023446134.5052.3451249.8739136.844inf
11Crotonaldehyde23023246134.5053.2815955.7845135.674inf
12dimethyl_trisulfide230.005234.00546.001134.5081.8218545.8489136.847inf
13ethyl_methyl_disulfide230.011234.01146.0023134.5122.1255248.2675136.851inf
14Isobutanol230.121234.12146.0241134.5753.104754.7827136.915inf
151-Butanol230.176236.17646.0352134.6083.1054554.7959138.117inf
16butyraldehyde231.167235.16746.2334135.1873.2060255.5401137.527inf
17crotonic_acid28028246.6667154.093.2910263.6623155.191inf
18diacetyl28028246.6667154.093.2524963.4129155.191inf
19allyl_methyl_disulfide280.003286.00346.6672154.0922.3290156.7326157.394inf
20Prenol280.003284.00346.6672154.0923.2509463.4032156.293inf
21methyl_cis-1-propenyl_disulfide280.005284.00546.6675154.0932.3290356.7329156.294inf
22dimethyl_tetrasulfide280.007286.00746.6678154.0941.7687551.7608157.396inf
23Allyl_isothiocyanate280.009284.00946.6681154.0952.8240960.498156.296inf
24ethyl_methyl_trisulfide280.01286.0146.6683154.0951.9961653.8907157.397inf
25ethyl_acetate280.018284.01846.6696154.13.1782662.9294156.301inf
262_3-butanediol280.02286.0246.67154.1013.1071962.4572157.403inf
27methyl_propyl_disulfide280.077286.07746.6795154.1322.2912156.4339157.434inf
282-methyl-3-buten-2-ol280.086284.08646.681154.1373.251963.422156.339inf
291_3-Butanediol280.123288.12346.6871154.1573.1083362.48158.56inf
30isoamyl_alcohol280.259286.25946.7098154.2323.1794862.9736157.534inf
31n-amyl_alcohol280.287288.28746.7145154.2483.179862.9799158.65inf
323-Butenoic_acid281.348285.34846.8914154.8323.3068763.9689157.033inf
33beta-alanine282.509288.50947.0849155.4713.2071263.4931158.773inf
34Butanoic_acid282.56286.5647.0933155.4993.2442363.7447157.7inf
351-methyl-cyclohexene33033047.1429172.513.4315672.0289172.51inf
362-methoxy-1H-pyrrole33033247.1429172.513.39871.7933173.556inf
374-pyridinamine33033047.1429172.513.5062472.5476172.51inf
38bicyclo_[3.2.0]_hept-6-ene33033047.1429172.513.5050472.5394172.51inf
39cyclohexanol33033247.1429172.513.2948671.0594173.556inf
40Fe3O433033847.1429172.511.4251853.7402176.692inf
41furfural33033247.1429172.513.4345772.0499173.556inf
42phenol33033247.1429172.513.5066172.5502173.556inf
43Toluene33033047.1429172.513.5817473.0646172.51inf
44methyl_trans-1-propenyl_trisulfide330.006336.00647.1437172.5132.1670461.7975175.65inf
452_4-hexadienal330.007334.00747.1438172.5143.4331472.0409174.605inf
46diallyl_sulfide330.009338.00947.1442172.5152.8897568.0201176.697inf
47allyl_methyl_trisulfide330.01338.0147.1443172.5152.1670761.7982176.697inf
48methyl_cis-1-propenyl_trisulfide330.01336.0147.1443172.5152.1670761.7982175.652inf
492-ethyl-furan330.011332.01147.1444172.5163.4331872.0418173.561inf
50ethyl_trans-1-propenyl_disulfide330.015336.01547.1449172.5182.4582164.4508175.654inf
51ethyl_cis-1-propenyl_disulfide330.017336.01747.1452172.5192.4582264.4512175.655inf
52(Z)-3-hexen-1-ol330.034338.03447.1477172.5283.295271.0667176.71inf
533-hexen-1-ol330.035338.03547.1479172.5293.2952171.067176.711inf
542-hexenal330.071336.07147.153172.5473.3632771.5581175.684inf
55methyl_propyl_trisulfide330.079338.07947.1541172.5512.139261.5407176.733inf
56(Z)-3-Hexanol330.237338.23747.1768172.6343.2321770.6397176.816inf
572-furanmethanol330.244334.24447.1777172.6383.3664771.6058174.729inf
584-methyl-1-pentanol330.365338.36547.1951172.7013.2334270.6671176.883inf
591-hexanol330.395340.39547.1993172.7173.2337170.6734177.944inf
60Hexanal331.396339.39647.3423173.243.308871.36177.422inf
613-methyl-butanoic_acid332.616336.61647.5166173.8783.2892671.394175.969inf
622-propene-1-sulfinothioic_acid_S-methyl_ester338.568344.56848.3669176.9892.4853865.8004180.126inf
631_2-dimethyl-benzene38038047.51903.579580.2534190inf
641_4-Benzenediamine38038047.51903.5138379.7596190inf
652_4-pyrimidinedione38038047.51903.3900778.8119190inf
662-methyl-phenol38038247.51903.5141679.762191inf
673-methyl-phenol38038247.51903.5141679.762191inf
685-methyl-_2-furancarboxaldehyde38038247.51903.4511679.2825191inf
69benzaldehyde38038247.51903.5809280.2639191inf
70bicyclo[4.2.0]octa-1_3_5-triene38038047.51903.6487980.7679190inf
71catechol38038447.51903.4511679.2825192inf
72glucosinalbin38038247.51903.5141679.762191inf
73hydroquinone38038447.51903.4511679.2825192inf
74p-xylene38038047.51903.579580.2534190inf
75Resorcinol38038447.51903.4511679.2825192inf
76styrene38038247.51903.6487980.7679191inf
77fumaric_acid380.007384.00747.5009190.0043.3317678.3585192.004inf
78ethyl_pyruvate380.008386.00847.501190.0043.2727277.893193.004inf
79allyl_trans-1-propenyl_disulfide380.01388.0147.5013190.0052.5981872.1252194.005inf
802_4-heptadienal380.012386.01247.5014190.0063.4499579.2748193.006inf
81allyl_cis-1-propenyl_disulfide380.012388.01247.5015190.0062.598272.1255194.006inf
82Diallyl_disulfide380.012390.01247.5015190.0062.598272.1255195.006inf
83ethyl-pyrazine380.014382.01447.5017190.0073.5139679.7624191.007inf
845-hydroxymethyl-5H-furan-2-one380.021384.02147.5026190.013.3306578.3516192.01inf
85D-threitol380.037394.03747.5046190.0193.11276.6003197.019inf
86erythritol380.038394.03847.5048190.0193.1120176.6005197.019inf
87isobutyl_acetate380.126386.12647.5158190.0633.2725577.9078193.063inf
882-cyclopropylthiophene380.377382.37747.5472190.1893.0627776.2397191.189inf
892-Heptanol380.4390.447.55190.23.2737277.9545195.2inf
90butyl-cyclobutane380.476386.47647.5595190.2383.3908178.8835193.238inf
911-heptanol380.512392.51247.564190.2563.2746977.9774196.256inf
92benzyl_alcohol381.344385.34447.668190.6723.5265980.0441192.672inf
93betaine381.372385.37247.6715190.6863.2554777.9418192.686inf
942-Heptanone381.384389.38447.673190.6923.3401478.6133194.692inf
95heptanal381.499391.49947.6873190.7493.3411478.637195.749inf
96hexanoic_acid382.791390.79147.8489191.3953.3243478.6821195.395inf
97succinic_acid385.005391.00548.1257192.5033.3169578.9267195.503inf
982_3-dihydro-1H-indene43043047.7778206.7223.6388287.6259206.722inf
992_3-dimethyl-phenol43043247.7778206.7223.5199786.6613207.684inf
1003_3_5-trimethyl_cyclohexene43043047.7778206.7223.4616586.1801206.722inf
1014-Hydroxybenzaldehyde43043447.7778206.7223.5211886.6713208.645inf
1024-Methyl_catechol43043447.7778206.7223.46486.1995208.645inf
103benzamide43043247.7778206.7223.5497386.9048207.684inf
104benzoate43043247.7778206.7223.5504986.9111207.684inf
105coumaran43043047.7778206.7223.5790487.1434206.722inf
106gamma-lactone43043247.7778206.7223.3041384.8525207.684inf
107indole43043047.7778206.7223.6706387.8805206.722inf
108Maltol43043247.7778206.7223.4097885.7474207.684inf
109nor-psi-tropine43043247.7778206.7223.3809385.5049207.684inf
110Orcinol43043447.7778206.7223.46486.1995208.645inf
111pyrogallic_acid43043647.7778206.7223.4097885.7474209.607inf
112thymine43043047.7778206.7223.409585.7451206.722inf
1132-Hydroxy-benzaldehyde430.003434.00347.7782206.7243.5212186.672208.647inf
114Allitridum430.022442.02247.7802206.7332.4115276.3995212.502inf
1151-Deoxy-D-lyxitol430.033444.03347.7814206.7383.1586183.5923213.469inf
116gamma-guanidinooxypropylamine430.132442.13247.7924206.7863.2542484.4405212.555inf
1172-deoxy-D-ribitol430.155446.15547.795206.7973.1595183.6162214.489inf
118heptenoic_acid430.191438.19147.799206.8143.3831285.5487210.66inf
1196-hydroxymethyl-3-pyridinol430.244436.24447.8049206.843.4384986.0199209.724inf
1205-(hydroxymethyl)-2-furaldehyde430.247436.24747.8053206.8413.4117485.7967209.726inf
1212-Octenal_(E)430.306440.30647.8117206.8693.4099385.7893211.677inf
122morillol430.401442.40147.8223206.9153.3570585.3561212.684inf
1233-octanol430.452442.45247.828206.943.3054784.9235212.709inf
124(S)-3-Ethyl-4-methylpentanol430.594440.59447.8437207.0083.3065684.9514211.815inf
1256-methyl-1-heptanol430.598442.59847.8442207.013.3065984.9523212.779inf
1264-methyl-1-heptanol430.605442.60547.845207.0133.3066584.9536212.782inf
1271-octanol430.641444.64147.849207.0313.3069284.9607213.761inf
128n-nonane430.683442.68347.8536207.0513.3581585.4027212.82inf
1296-methyl-5-hepten-2-one431.125437.12547.9028207.2633.4164285.9527210.148inf
130methyl_4-methylvalerate431.282439.28247.9202207.3393.3129185.0963211.185inf
1314-hydroxybenzyl_alcohol431.344437.34447.9271207.3693.4748286.4689210.253inf
132beta-phenyl_ethyl_alcohol431.365437.36547.9294207.3783.5311486.9363210.263inf
1332-Ethyl-hexenal431.421439.42147.9356207.4063.4187686.0116211.252inf
1346-methylheptanal431.579441.57947.9532207.4823.3662485.5898212.289inf
135octanal431.614443.61447.9571207.4983.3665185.5967213.267inf
1363-Methoxyphenol432.108436.10848.012207.7363.4809886.622209.659inf
137pyroglutamic_acid432.183434.18348.0203207.7723.3735885.7318208.733inf
138L-pyroglutamic_acid432.185434.18548.0206207.7733.373685.7323208.735inf
1392-methoxyphenol432.4436.448.0444207.8763.4833386.6806209.799inf
1404-Octanone432.447442.44748.0496207.8993.3730185.7618212.706inf
1415-hexenyl-oxirane432.525442.52548.0584207.9373.4275286.2318212.744inf
142phenylacetaldehyde432.692436.69248.0769208.0173.6014487.6889209.94inf
143Heptanoic_acid432.908442.90848.1009208.123.3513585.6387212.928inf
144succinic_acid_methyl_ester433.621441.62148.1802208.4633.3074185.3565212.309inf
145alpha-(methylenecyclopropyl)glycine433.731439.73148.1924208.5163.4386586.4855211.401inf
146methyltartronic_acid433.781439.78148.1979208.543.2844385.1793211.425inf
1472_4-Heptanedione433.858441.85848.2064208.5773.3851286.0511212.423inf
1485-hydroxy-4-oxo-pentanoic_acid434.709444.70948.301208.9863.3157185.5705213.794inf
1492-propene-1-sulfinothioic_acid_S-(E)-1-propenyl_ester438.583446.58348.7315210.8492.7029780.4109214.695inf
150allicin438.587448.58748.7319210.8512.7029980.4117215.658inf
151(1R)-(+)-alpha-pinene48048048222.7963.523593.2866222.796inf
152(1R)-(+)-beta-pinene48048048222.7963.523593.2866222.796inf
153(1S)-6_6-dimethyl-2-methylene-bicyclo[3.1.1]heptane48048048222.7963.523593.2866222.796inf
154(1S)-(-)-alpha-pinene48048048222.7963.523593.2866222.796inf
155(+)4-Carene48048048222.7963.523593.2866222.796inf
156(+)-4-carene48048048222.7963.523593.2866222.796inf
1571_5_5-Trimethyl-6-methylene-cyclohexene48048048222.7963.523593.2866222.796inf
1581H-Benzimidazole-2-amine48048048222.7963.6047993.9985222.796inf
1591H-Indol-5-ol48048248222.7963.6050794.0009223.725inf
1601-Methyl-4-(1-methylethenyl)-benzene48048248222.7963.6309894.2256223.725inf
1611-Methyl-4-(1-methylethylidene)-cyclohexene48048048222.7963.523593.2866222.796inf
1622_3-dihydro-2_5-dihydroxy-6-methyl-4H-pyran-4-one48048448222.7963.3304791.5509224.653inf
1632_3-dihydro-3_5-dihydroxy-6-methyl-4H-pyran-4-one48048448222.7963.3304791.5509224.653inf
1642alpha_3beta-dihydroxynortropane48048448222.7963.3523391.7508224.653inf
1652beta_3beta-dihydroxynortropane48048448222.7963.3523391.7508224.653inf
1662-Carene48048048222.7963.523593.2866222.796inf
1672-hydroxy_purine48048248222.7963.5262593.3108223.725inf
1682-Methyl-benzoxazole48048048222.7963.6050794.0009222.796inf
1693_4-Dihydroxybenzaldehyde48048648222.7963.4752992.8591225.581inf
1703_6_6-trimethyl-cyclohex-2-enol48048248222.7963.4232492.3932223.725inf
1713_7_7-trimethyl-1_3_5-cycloheptatriene48048048222.7963.5764393.7513222.796inf
1723beta_6exo-dihydroxynortropane48048448222.7963.3523391.7508224.653inf
1733-carene48048048222.7963.523593.2866222.796inf
1743-hydroxybenzoic_acid48048448222.7963.5008493.0861224.653inf
1754_4_6_6-tetramethyl-bicyclo[3.148048048222.7963.523593.2866222.796inf
1764-hydroxy_benzoic_acid48048448222.7963.5008493.0861224.653inf
1774-hydroxyacetophenone48048448222.7963.5256893.3058224.653inf
1786_6-Dimethyl-bicyclo[3.1.1]heptan-2-one48048048222.7963.4731892.8403222.796inf
179Adenine48048048222.7963.5518793.5362222.796inf
180alpha-fenchene48048048222.7963.523593.2866222.796inf
181camphene48048048222.7963.523593.2866222.796inf
182delta3-carene48048048222.7963.523593.2866222.796inf
183Salicylic_acid48048448222.7963.5008493.0861224.653inf
184Tetramethylpyrazine48048048222.7963.5243393.2939222.796inf
185trigonelline48048248222.7963.5001893.0802223.725inf
186uracil48048048222.7963.4250592.4095222.796inf
1871-(2-Hydroxyphenyl)-ethanone480.001484.00148.0001222.7973.5256893.3059224.653inf
1881_3_8-p-menthatriene480.001482.00148.0001222.7973.5764493.7515223.725inf
189cis-alloocimene480.004484.00448.0004222.7983.5235393.2872224.655inf
190p-mentha-1(7)_2_8-trien480.004482.00448.0004222.7983.5764693.7521223.727inf
1912_6-Dimethyl-2_4_6-octatriene480.005484.00548.0005222.7983.5235493.2875224.655inf
192guvacoline480.005484.00548.0005222.7993.4002492.1864224.655inf
193cinnamyl_alcohol480.008486.00848.0008222.83.5776193.7626225.585inf
194methyl_benzoate480.008484.00848.0008222.83.5257493.3072224.656inf
195allo-ocimene480.009484.00948.0009222.8013.5235793.2884224.657inf
196cinnamaldehyde480.009484.00948.0009222.83.6321994.2371224.657inf
197methyl_nicotinate480.009484.00948.0009222.83.5002493.0819224.657inf
198(-)-limonene480.01482.0148.001222.8013.5235893.2884223.729inf
199dipentene480.011482.01148.0011222.8013.5235893.2887223.73inf
200beta-Terpinene480.012482.01248.0012222.8023.523693.289223.73inf

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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