Protein sequence
Chain A:
KHNMKAFLDELKAENIKKFLXNFTQIPHLAGTEEQNNFQLAKQIQSSQWKEFGLDSVEELAHXDVLLSXPNKTHPNXISIINEDGNEIFNTSSLFEPPPPGXENVSDIVPPFSAFSPQGMPEGDLVXVNXARTEDFFKLERDMKINCSGKIVIARXGKVFRGNKVKNAQLAGAKGVILXSDPADXFAPGVVKSXPDGWNLPGGGVQRGNILNLNGAGDPLTPPGXPANEXAXXRRGIAEAVGLPSSIPVHPIGXXDAQKLLEKMGGSSAPPDSSWRGSLKVPXNVGPGFTGNFSTQKVKMHIHSTNEVTRIXNVIGTLRGAVEPDRXVILGGHRDSWVFGGIDPQSSGAAVVHEIVRSSFGTTLLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAXINADSSSIEGNXTLRVDDCTPLMMXSLVVHNLTKELKSPDEGFEGKKSLXESWTTKKSPSPEFSGMPRISKLGSGNDFEEVFFQRLGIASGRARRXTKNGXPLXHSSVXETXELVEKFXDPMFKXHLTVAQVRGGMVFELANSSIIVLPFDCRDXAVVLRKXADKIXSSISMKHPQEMKTXSVSFDSLFSAVKNFTEIASKKFSSERLQDFNPIVLRRMMMMNDQLMFLERAFIDPLGLPDRPFXRHVIXXAAPPSSSSHHNNKXAAGGEESSFPGIXDALFDIESKVDPSKAWGEVKRQIXVAAFTVQAAAETLSEVA

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.C25H36N10O8S2211.752253.7550.2671626.4973.47378257.094638.394inf
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_trisulfide230.002234.00246.0004134.5061.8218345.8484136.845inf
13ethyl_methyl_disulfide230.01234.0146.0021134.5112.1255148.2673136.85inf
14Isobutanol230.121234.12146.0241134.5753.104754.7827136.915inf
151-Butanol230.176236.17646.0353134.6083.1054654.796138.117inf
16butyraldehyde231.166235.16646.2332135.1873.2060155.5398137.526inf
17crotonic_acid28028246.6667154.093.2910263.6623155.191inf
18diacetyl28028246.6667154.093.2524963.4129155.191inf
19methyl_cis-1-propenyl_disulfide280.001284.00146.6669154.0912.32956.7322156.292inf
20Prenol280.003284.00346.6672154.0923.2509463.4032156.293inf
21allyl_methyl_disulfide280.004286.00446.6674154.0922.3290256.7328157.394inf
22dimethyl_tetrasulfide280.006286.00646.6677154.0931.7687451.7607157.395inf
23Allyl_isothiocyanate280.008284.00846.6679154.0942.8240860.4977156.295inf
24ethyl_acetate280.009284.00946.6681154.0953.1781662.9274156.296inf
25ethyl_methyl_trisulfide280.012286.01246.6686154.0961.9961853.8911157.398inf
262_3-butanediol280.02286.0246.67154.1013.1071962.4572157.403inf
27methyl_propyl_disulfide280.076286.07646.6793154.1322.2911956.4336157.433inf
282-methyl-3-buten-2-ol280.085284.08546.6808154.1373.2518963.4218156.338inf
291_3-Butanediol280.124288.12446.6874154.1583.1083562.4804158.561inf
30isoamyl_alcohol280.256286.25646.7093154.2313.1794562.9729157.533inf
31n-amyl_alcohol280.281288.28146.7135154.2453.1797362.9785158.647inf
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
442_4-hexadienal330.003334.00347.1434172.5123.433172.0401174.603inf
45methyl_cis-1-propenyl_trisulfide330.005336.00547.1436172.5132.1670461.7972175.649inf
46methyl_trans-1-propenyl_trisulfide330.007336.00747.1439172.5142.1670561.7977175.65inf
472-ethyl-furan330.011332.01147.1444172.5163.4331872.0418173.561inf
48ethyl_cis-1-propenyl_disulfide330.011336.01147.1444172.5162.4581864.45175.652inf
49allyl_methyl_trisulfide330.012338.01247.1446172.5172.1670961.7986176.699inf
50ethyl_trans-1-propenyl_disulfide330.014336.01447.1449172.5172.4582164.4507175.654inf
51diallyl_sulfide330.016338.01647.1451172.5182.8898168.0215176.701inf
52(Z)-3-hexen-1-ol330.031338.03147.1473172.5263.2951771.0661176.708inf
533-hexen-1-ol330.033338.03347.1476172.5273.2951971.0665176.709inf
542-hexenal330.076336.07647.1537172.553.3633171.5591175.686inf
55methyl_propyl_trisulfide330.08338.0847.1542172.5522.1392161.5408176.734inf
56(Z)-3-Hexanol330.238338.23847.1768172.6343.2321770.6397176.816inf
572-furanmethanol330.244334.24447.1777172.6383.3664771.6058174.729inf
584-methyl-1-pentanol330.363338.36347.1947172.73.233470.6665176.882inf
591-hexanol330.397340.39747.1996172.7183.2337470.6739177.945inf
60Hexanal331.396339.39647.3423173.243.308871.36177.422inf
613-methyl-butanoic_acid332.616336.61647.5165173.8773.2892571.3938175.969inf
622-propene-1-sulfinothioic_acid_S-methyl_ester338.562344.56248.366176.9862.4853465.7992180.123inf
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_acid380.003384.00347.5003190.0013.3317278.3575192.001inf
78Diallyl_disulfide380.007390.00747.5009190.0042.5981672.1246195.004inf
792_4-heptadienal380.01386.0147.5013190.0053.4499379.2746193.005inf
80allyl_cis-1-propenyl_disulfide380.012388.01247.5016190.0062.598272.1256194.006inf
81ethyl_pyruvate380.012386.01247.5015190.0063.2727577.8936193.006inf
82allyl_trans-1-propenyl_disulfide380.013388.01347.5017190.0072.598272.1257194.007inf
83ethyl-pyrazine380.014382.01447.5017190.0073.5139679.7624191.007inf
845-hydroxymethyl-5H-furan-2-one380.021384.02147.5026190.013.3306578.3516192.01inf
85D-threitol380.036394.03647.5044190.0183.1119876.6197.018inf
86erythritol380.041394.04147.5051190.023.1120376.601197.02inf
87isobutyl_acetate380.125386.12547.5156190.0633.2725477.9075193.063inf
882-cyclopropylthiophene380.377382.37747.5472190.1893.0627776.2397191.189inf
892-Heptanol380.402390.40247.5503190.2013.2737477.9549195.201inf
90butyl-cyclobutane380.476386.47647.5595190.2383.3908178.8835193.238inf
911-heptanol380.51392.5147.5637190.2553.2746777.977196.255inf
92benzyl_alcohol381.344385.34447.668190.6723.5265980.0441192.672inf
93betaine381.371385.37147.6714190.6863.2554777.9417192.686inf
942-Heptanone381.386389.38647.6732190.6933.3401578.6137194.693inf
95heptanal381.501391.50147.6877190.7513.3411778.6376195.751inf
96hexanoic_acid382.791390.79147.8489191.3963.3243478.6822195.396inf
97succinic_acid385.006391.00648.1257192.5033.3169578.9268195.503inf
982_3-dihydro-1H-indene43043047.7778206.7223.6388287.6259206.722inf
992_3-dimethyl-phenol43043247.7778206.7223.5199786.6613207.684inf
1002-Hydroxy-benzaldehyde43043447.7778206.7223.5211886.6713208.645inf
1013_3_5-trimethyl_cyclohexene43043047.7778206.7223.4616586.1801206.722inf
1024-Hydroxybenzaldehyde43043447.7778206.7223.5211886.6713208.645inf
1034-Methyl_catechol43043447.7778206.7223.46486.1995208.645inf
104benzamide43043247.7778206.7223.5497386.9048207.684inf
105benzoate43043247.7778206.7223.5504986.9111207.684inf
106coumaran43043047.7778206.7223.5790487.1434206.722inf
107gamma-lactone43043247.7778206.7223.3041384.8525207.684inf
108indole43043047.7778206.7223.6706387.8805206.722inf
109Maltol43043247.7778206.7223.4097885.7474207.684inf
110nor-psi-tropine43043247.7778206.7223.3809385.5049207.684inf
111Orcinol43043447.7778206.7223.46486.1995208.645inf
112pyrogallic_acid43043647.7778206.7223.4097885.7474209.607inf
113thymine43043047.7778206.7223.409585.7451206.722inf
114Allitridum430.009442.00947.7788206.7272.4114576.3972212.496inf
1151-Deoxy-D-lyxitol430.031444.03147.7812206.7373.158683.592213.468inf
116gamma-guanidinooxypropylamine430.134442.13447.7926206.7873.2542584.4408212.556inf
1172-deoxy-D-ribitol430.158446.15847.7953206.7983.1595483.6167214.49inf
118heptenoic_acid430.187438.18747.7986206.8123.3830985.5479210.658inf
1195-(hydroxymethyl)-2-furaldehyde430.244436.24447.8049206.843.4117185.796209.724inf
1206-hydroxymethyl-3-pyridinol430.244436.24447.8049206.843.4384986.0199209.724inf
1212-Octenal_(E)430.299440.29947.811206.8663.4098785.7879211.674inf
122morillol430.41442.4147.8234206.923.3571385.358212.689inf
1233-octanol430.457442.45747.8286206.9423.3055184.9245212.711inf
124(S)-3-Ethyl-4-methylpentanol430.593440.59347.8437207.0083.3065684.9514211.815inf
1256-methyl-1-heptanol430.595442.59547.8439207.0093.3065784.9517212.778inf
1264-methyl-1-heptanol430.612442.61247.8457207.0173.306784.955212.786inf
1271-octanol430.644444.64447.8494207.0323.3069584.9614213.763inf
128n-nonane430.678442.67847.8531207.0483.3581185.4018212.817inf
1296-methyl-5-hepten-2-one431.125437.12547.9028207.2633.4164285.9526210.148inf
130methyl_4-methylvalerate431.279439.27947.9199207.3373.3128985.0958211.183inf
1314-hydroxybenzyl_alcohol431.344437.34447.9271207.3693.4748286.4689210.253inf
132beta-phenyl_ethyl_alcohol431.365437.36547.9294207.3783.5311486.9363210.263inf
1332-Ethyl-hexenal431.422439.42247.9357207.4063.4187786.0118211.252inf
1346-methylheptanal431.58441.5847.9533207.4823.3662585.59212.29inf
135octanal431.607443.60747.9563207.4953.3664685.5953213.264inf
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-methoxyphenol432.4436.448.0445207.8763.4833386.6806209.799inf
1404-Octanone432.446442.44648.0496207.8983.37385.7617212.706inf
1415-hexenyl-oxirane432.53442.5348.0589207.9393.4275586.2327212.746inf
142phenylacetaldehyde432.692436.69248.0769208.0173.6014487.6889209.94inf
143Heptanoic_acid432.898442.89848.0998208.1163.3512885.6369212.923inf
144succinic_acid_methyl_ester433.623441.62348.1803208.4643.3074285.3567212.31inf
145alpha-(methylenecyclopropyl)glycine433.739439.73948.1932208.523.4387286.487211.404inf
146methyltartronic_acid433.781439.78148.1979208.543.2844385.1792211.425inf
1472_4-Heptanedione433.861441.86148.2068208.5793.3851586.0518212.425inf
1485-hydroxy-4-oxo-pentanoic_acid434.711444.71148.3012208.9873.3157285.571213.795inf
149allicin438.581448.58148.7312210.8482.7029580.4104215.655inf
1502-propene-1-sulfinothioic_acid_S-(E)-1-propenyl_ester438.582446.58248.7314210.8482.7029680.4108214.694inf
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-alloocimene480.004484.00448.0004222.7983.5235393.2873224.655inf
190methyl_nicotinate480.004484.00448.0004222.7983.500293.0809224.655inf
191p-mentha-1(7)_2_8-trien480.004482.00448.0004222.7983.5764693.7521223.727inf
192methyl_benzoate480.005484.00548.0005222.7993.5257293.3068224.655inf
1932_6-Dimethyl-2_4_6-octatriene480.007484.00748.0007222.7993.5235693.2879224.656inf
194cinnamyl_alcohol480.009486.00948.0009222.83.5776293.7628225.585inf
195(-)-limonene480.01482.0148.001222.8013.5235893.2884223.729inf
196dipentene480.011482.01148.0011222.8013.5235893.2887223.73inf
197(E)-beta-ocimene480.012486.01248.0012222.8023.5235993.2889225.587inf
198allo-ocimene480.012484.01248.0012222.8023.5235993.2889224.659inf
199beta-Terpinene480.012482.01248.0012222.8023.523693.289223.73inf
200cinnamaldehyde480.012484.01248.0012222.8023.6322294.2379224.659inf

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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