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.C54H84N20O26S6295.36413.362.32971351.794.30749554.7361377.13inf
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_trisulfide230.004234.00446.0008134.5071.8218445.8487136.846inf
13ethyl_methyl_disulfide230.01234.0146.0019134.512.1255148.2671136.85inf
14Isobutanol230.121234.12146.0241134.5753.104754.7827136.915inf
151-Butanol230.172236.17246.0345134.6063.105454.795138.114inf
16butyraldehyde231.165235.16546.233135.1863.2059955.5395137.525inf
17crotonic_acid28028246.6667154.093.2910263.6623155.191inf
18diacetyl28028246.6667154.093.2524963.4129155.191inf
19methyl_cis-1-propenyl_disulfide280.001284.00146.6669154.0912.3289956.7322156.292inf
20Prenol280.003284.00346.6672154.0923.2509463.4032156.293inf
21allyl_methyl_disulfide280.006286.00646.6676154.0932.3290356.7331157.395inf
22dimethyl_tetrasulfide280.007286.00746.6678154.0941.7687551.7608157.396inf
23Allyl_isothiocyanate280.01284.0146.6683154.0952.824160.4982156.297inf
24ethyl_methyl_trisulfide280.011286.01146.6685154.0961.9961753.891157.398inf
25ethyl_acetate280.012284.01246.6687154.0963.178262.9281156.298inf
262_3-butanediol280.02286.0246.67154.1013.1071962.4572157.403inf
27methyl_propyl_disulfide280.078286.07846.6797154.1332.2912156.434157.435inf
282-methyl-3-buten-2-ol280.09284.0946.6816154.1393.2519463.4228156.341inf
291_3-Butanediol280.125288.12546.6875154.1593.1083562.4805158.561inf
30isoamyl_alcohol280.258286.25846.7097154.2323.1794862.9735157.534inf
31n-amyl_alcohol280.281288.28146.7135154.2443.1797362.9785158.647inf
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
44methyl_trans-1-propenyl_trisulfide330.003336.00347.1433172.5122.1670261.7968175.648inf
452_4-hexadienal330.004334.00447.1435172.5123.4331172.0403174.603inf
46methyl_cis-1-propenyl_trisulfide330.005336.00547.1436172.5132.1670461.7973175.649inf
47allyl_methyl_trisulfide330.007338.00747.1439172.5142.1670561.7977176.696inf
482-ethyl-furan330.011332.01147.1444172.5163.4331872.0418173.561inf
49diallyl_sulfide330.016338.01647.1452172.5192.8898168.0216176.701inf
50ethyl_trans-1-propenyl_disulfide330.016336.01647.1451172.5182.4582264.4511175.655inf
51ethyl_cis-1-propenyl_disulfide330.018336.01847.1454172.5192.4582364.4514175.656inf
52(Z)-3-hexen-1-ol330.034338.03447.1476172.5283.2951971.0666176.71inf
533-hexen-1-ol330.034338.03447.1477172.5283.295271.0667176.71inf
542-hexenal330.073336.07347.1532172.5483.3632871.5584175.685inf
55methyl_propyl_trisulfide330.077338.07747.1538172.552.1391961.5403176.732inf
56(Z)-3-Hexanol330.241338.24147.1773172.6363.232270.6404176.818inf
572-furanmethanol330.244334.24447.1777172.6383.3664771.6058174.729inf
584-methyl-1-pentanol330.362338.36247.1946172.73.2333970.6665176.882inf
591-hexanol330.396340.39647.1995172.7173.2337370.6737177.945inf
60Hexanal331.391339.39147.3416173.2373.3087571.359177.419inf
613-methyl-butanoic_acid332.616336.61647.5165173.8773.2892571.3938175.969inf
622-propene-1-sulfinothioic_acid_S-methyl_ester338.558344.55848.3655176.9842.4853165.7984180.121inf
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_acid380.005384.00547.5006190.0023.3317478.3579192.002inf
78allyl_cis-1-propenyl_disulfide380.009388.00947.5011190.0042.5981772.1248194.004inf
79ethyl_pyruvate380.011386.01147.5014190.0053.2727477.8935193.005inf
802_4-heptadienal380.012386.01247.5015190.0063.4499579.2749193.006inf
81ethyl-pyrazine380.014382.01447.5017190.0073.5139679.7624191.007inf
82Diallyl_disulfide380.015390.01547.5019190.0082.5982272.1261195.008inf
83allyl_trans-1-propenyl_disulfide380.016388.01647.502190.0082.5982272.1262194.008inf
845-hydroxymethyl-5H-furan-2-one380.021384.02147.5026190.013.3306578.3516192.01inf
85D-threitol380.042394.04247.5053190.0213.1120476.6013197.021inf
86erythritol380.046394.04647.5057190.0233.1120776.602197.023inf
87isobutyl_acetate380.134386.13447.5168190.0673.2726277.9093193.067inf
882-cyclopropylthiophene380.377382.37747.5472190.1893.0627776.2397191.189inf
892-Heptanol380.395390.39547.5494190.1983.2736877.9534195.198inf
90butyl-cyclobutane380.469386.46947.5586190.2343.3907478.8819193.234inf
911-heptanol380.503392.50347.5628190.2513.274677.9754196.251inf
92benzyl_alcohol381.344385.34447.668190.6723.5265980.0441192.672inf
93betaine381.373385.37347.6716190.6873.2554877.942192.687inf
942-Heptanone381.387389.38747.6734190.6943.3401778.614194.694inf
95heptanal381.501391.50147.6876190.7513.3411678.6375195.751inf
96hexanoic_acid382.787390.78747.8484191.3943.324378.6814195.394inf
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
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
114Allitridum430.027442.02747.7807206.7352.4115576.4003212.504inf
1151-Deoxy-D-lyxitol430.034444.03447.7816206.7393.1586283.5926213.469inf
116gamma-guanidinooxypropylamine430.134442.13447.7926206.7873.2542584.4408212.556inf
1172-deoxy-D-ribitol430.154446.15447.7949206.7963.1595183.6159214.488inf
118heptenoic_acid430.195438.19547.7994206.8163.3831585.5494210.662inf
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)430.307440.30747.8119206.873.4099485.7895211.677inf
122morillol430.405442.40547.8228206.9173.3570885.357212.686inf
1233-octanol430.459442.45947.8288206.9433.3055384.9248212.712inf
1246-methyl-1-heptanol430.596442.59647.844207.0093.3065884.9519212.778inf
125(S)-3-Ethyl-4-methylpentanol430.599440.59947.8443207.013.306684.9524211.818inf
1264-methyl-1-heptanol430.599442.59947.8444207.0113.306684.9525212.78inf
1271-octanol430.639444.63947.8488207.033.3069184.9604213.76inf
128n-nonane430.667442.66747.8518207.0433.3580285.3995212.812inf
1296-methyl-5-hepten-2-one431.126437.12647.9029207.2643.4164285.9528210.148inf
130methyl_4-methylvalerate431.278439.27847.9197207.3373.3128885.0955211.183inf
1314-hydroxybenzyl_alcohol431.344437.34447.9271207.3693.4748286.4689210.253inf
132beta-phenyl_ethyl_alcohol431.365437.36547.9294207.3783.5311486.9363210.263inf
1332-Ethyl-hexenal431.421439.42147.9357207.4063.4187786.0117211.252inf
1346-methylheptanal431.583441.58347.9536207.4833.3662785.5905212.291inf
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-methoxyphenol432.402436.40248.0446207.8773.4833486.681209.8inf
1404-Octanone432.456442.45648.0507207.9033.3730885.7637212.711inf
1415-hexenyl-oxirane432.532442.53248.0591207.943.4275786.2331212.747inf
142phenylacetaldehyde432.692436.69248.0769208.0173.6014487.6889209.94inf
143Heptanoic_acid432.909442.90948.101208.1213.3513685.639212.928inf
144succinic_acid_methyl_ester433.627441.62748.1808208.4663.3074585.3576212.312inf
145alpha-(methylenecyclopropyl)glycine433.735439.73548.1927208.5183.4386886.4862211.402inf
146methyltartronic_acid433.781439.78148.1979208.543.2844385.1792211.425inf
1472_4-Heptanedione433.856441.85648.2062208.5763.3851186.0508212.422inf
1485-hydroxy-4-oxo-pentanoic_acid434.707444.70748.3008208.9863.3156985.5703213.793inf
149allicin438.584448.58448.7315210.8492.7029780.411215.657inf
1502-propene-1-sulfinothioic_acid_S-(E)-1-propenyl_ester438.592446.59248.7324210.8532.7030280.4125214.699inf
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
189guvacoline480.001484.00148.0001222.7973.4002192.1856224.653inf
1902_6-Dimethyl-2_4_6-octatriene480.003484.00348.0003222.7983.5235393.2871224.654inf
191allo-ocimene480.004484.00448.0004222.7983.5235393.2873224.655inf
192methyl_benzoate480.004484.00448.0004222.7983.5257193.3065224.655inf
193p-mentha-1(7)_2_8-trien480.004482.00448.0004222.7983.5764693.7521223.727inf
194cinnamaldehyde480.007484.00748.0007222.83.6321894.2369224.656inf
195cinnamyl_alcohol480.007486.00748.0007222.83.5776193.7626225.585inf
196(-)-limonene480.01482.0148.001222.8013.5235893.2884223.729inf
197dipentene480.011482.01148.0011222.8013.5235893.2887223.73inf
198beta-Terpinene480.012482.01248.0012222.8023.523693.289223.73inf
1991-methyl-4-(1-methylethyl)-1_4-cyclohexadiene480.013482.01348.0013222.8023.523693.289223.73inf
200cis-alloocimene480.013484.01348.0013222.8023.523693.2891224.659inf

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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