Protein sequence
Chain A:
DWGXDDKNGPEQWSKLXPIANGNNQSPVDIKTSETKHDTSLKPISVSXNPATAKEIIINVGHSFHVNFEDNDNRSVLKGGPFSDDSXRLFQFHFHWGSTNEHGSEHTVDGVKXSAELHVAHWNSAKXSSLAEAASKADGLAVIGVLMKKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTXPGSLTHPPLXESVTWIICKEESISSVSSSEQLAQFRRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF

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.C16H23F3N2O5S21388.141404.1449.5764457.1373.6495191.587462.40649.5764
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_trisulfide230.004234.00446.0008134.5071.8218445.8487136.84646.0008
13ethyl_methyl_disulfide230.01234.0146.002134.5112.1255148.2673136.8546.002
14Isobutanol230.121234.12146.0241134.5753.104754.7827136.91546.0241
151-Butanol230.173236.17346.0346134.6063.1054154.7952138.11546.0346
16butyraldehyde231.163235.16346.2327135.1853.2059755.5391137.52446.2327
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_methyl_disulfide280.004286.00446.6674154.0922.3290256.7328157.39446.6674
21methyl_cis-1-propenyl_disulfide280.004284.00446.6673154.0922.3290256.7327156.29346.6673
22dimethyl_tetrasulfide280.006286.00646.6677154.0931.7687451.7607157.39546.6677
23Allyl_isothiocyanate280.01284.0146.6683154.0952.824160.4982156.29746.6683
24ethyl_acetate280.01284.0146.6683154.0953.1781762.9276156.29746.6683
25ethyl_methyl_trisulfide280.011286.01146.6685154.0961.9961753.891157.39846.6685
262_3-butanediol280.02286.0246.67154.1013.1071962.4572157.40346.67
27methyl_propyl_disulfide280.078286.07846.6797154.1332.2912256.4341157.43546.6797
282-methyl-3-buten-2-ol280.088284.08846.6814154.1393.2519263.4225156.3446.6814
291_3-Butanediol280.124288.12446.6873154.1583.1083462.4803158.56146.6873
30isoamyl_alcohol280.257286.25746.7095154.2313.1794662.9732157.53346.7095
31n-amyl_alcohol280.284288.28446.7141154.2463.1797762.9793158.64946.7141
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
442_4-hexadienal330.002334.00247.1431172.5113.4330872.0397174.60247.1431
45methyl_trans-1-propenyl_trisulfide330.005336.00547.1435172.5122.1670361.7971175.64947.1435
46allyl_methyl_trisulfide330.008338.00847.1439172.5142.1670561.7977176.69647.1439
47methyl_cis-1-propenyl_trisulfide330.01336.0147.1443172.5162.1670761.7983175.65247.1443
482-ethyl-furan330.011332.01147.1444172.5163.4331872.0418173.56147.1444
49diallyl_sulfide330.012338.01247.1445172.5162.8897768.0206176.69847.1445
50ethyl_trans-1-propenyl_disulfide330.013336.01347.1447172.5172.458264.4505175.65447.1447
51ethyl_cis-1-propenyl_disulfide330.015336.01547.145172.5182.4582164.4509175.65447.145
52(Z)-3-hexen-1-ol330.03338.0347.1472172.5263.2951671.0659176.70847.1472
533-hexen-1-ol330.03338.0347.1472172.5263.2951671.0659176.70847.1472
542-hexenal330.077336.07747.1538172.553.3633271.5593175.68747.1538
55methyl_propyl_trisulfide330.08338.0847.1542172.5522.1392161.5408176.73447.1542
56(Z)-3-Hexanol330.237338.23747.1766172.6343.2321670.6395176.81647.1766
572-furanmethanol330.244334.24447.1777172.6383.3664771.6058174.72947.1777
584-methyl-1-pentanol330.367338.36747.1953172.7023.2334470.6675176.88447.1953
591-hexanol330.398340.39847.1997172.7183.2337470.674177.94647.1997
60Hexanal331.391339.39147.3416173.2373.3087571.3589177.41947.3416
613-methyl-butanoic_acid332.616336.61647.5166173.8783.2892571.3939175.96947.5166
622-propene-1-sulfinothioic_acid_S-methyl_ester338.56344.5648.3658176.9852.4853265.7988180.12248.3658
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
68benzaldehyde38038247.51903.5809280.263919147.5
69bicyclo[4.2.0]octa-1_3_5-triene38038047.51903.6487980.767919047.5
70catechol38038447.51903.4511679.282519247.5
71glucosinalbin38038247.51903.5141679.76219147.5
72hydroquinone38038447.51903.4511679.282519247.5
73p-xylene38038047.51903.579580.253419047.5
74Resorcinol38038447.51903.4511679.282519247.5
75styrene38038247.51903.6487980.767919147.5
765-methyl-_2-furancarboxaldehyde380.002382.00247.5002190.0013.4511779.2829191.00147.5002
77allyl_trans-1-propenyl_disulfide380.007388.00747.5009190.0042.5981672.1246194.00447.5009
782_4-heptadienal380.011386.01147.5014190.0063.4499479.2747193.00647.5014
79fumaric_acid380.012384.01247.5015190.0063.331878.3594192.00647.5015
80ethyl_pyruvate380.013386.01347.5016190.0063.2727577.8939193.00647.5016
81allyl_cis-1-propenyl_disulfide380.014388.01447.5017190.0072.5982172.1258194.00747.5017
82ethyl-pyrazine380.014382.01447.5017190.0073.5139679.7624191.00747.5017
83Diallyl_disulfide380.015390.01547.5018190.0072.5982172.126195.00747.5018
845-hydroxymethyl-5H-furan-2-one380.021384.02147.5026190.013.3306578.3516192.0147.5026
85D-threitol380.036394.03647.5045190.0183.1119976.6001197.01847.5045
86erythritol380.038394.03847.5047190.0193.11276.6004197.01947.5047
87isobutyl_acetate380.132386.13247.5165190.0663.272677.909193.06647.5165
882-cyclopropylthiophene380.377382.37747.5472190.1893.0627776.2397191.18947.5472
892-Heptanol380.405390.40547.5507190.2033.2737777.9555195.20347.5507
90butyl-cyclobutane380.472386.47247.559190.2363.3907778.8826193.23647.559
911-heptanol380.508392.50847.5635190.2543.2746577.9765196.25447.5635
92benzyl_alcohol381.344385.34447.668190.6723.5265980.0441192.67247.668
93betaine381.371385.37147.6714190.6863.2554777.9417192.68647.6714
942-Heptanone381.388389.38847.6735190.6943.3401878.6142194.69447.6735
95heptanal381.507391.50747.6883190.7533.3412178.6387195.75347.6883
96hexanoic_acid382.794390.79447.8492191.3973.3243678.6827195.39747.8492
97succinic_acid385.005391.00548.1257192.5033.3169578.9267195.50348.1257
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
105coumaran43043047.7778206.7223.5790487.1434206.72247.7778
106gamma-lactone43043247.7778206.7223.3041384.8525207.68447.7778
107indole43043047.7778206.7223.6706387.8805206.72247.7778
108Maltol43043247.7778206.7223.4097885.7474207.68447.7778
109nor-psi-tropine43043247.7778206.7223.3809385.5049207.68447.7778
110Orcinol43043447.7778206.7223.46486.1995208.64547.7778
111pyrogallic_acid43043647.7778206.7223.4097885.7474209.60747.7778
112thymine43043047.7778206.7223.409585.7451206.72247.7778
113benzoate430.003432.00347.7782206.7243.5505286.9118207.68647.7782
114Allitridum430.018442.01847.7798206.7312.411576.3988212.547.7798
1151-Deoxy-D-lyxitol430.034444.03447.7815206.7393.1586283.5926213.46947.7815
116gamma-guanidinooxypropylamine430.131442.13147.7924206.7863.2542384.4404212.55547.7924
1172-deoxy-D-ribitol430.153446.15347.7948206.7963.159583.6158214.48847.7948
118heptenoic_acid430.192438.19247.7991206.8153.3831385.5489210.66147.7991
1196-hydroxymethyl-3-pyridinol430.244436.24447.8049206.843.4384986.0199209.72447.8049
1205-(hydroxymethyl)-2-furaldehyde430.248436.24847.8053206.8423.4117485.7969209.72647.8053
1212-Octenal_(E)430.297440.29747.8108206.8653.4098685.7876211.67347.8108
122morillol430.399442.39947.8222206.9143.3570485.3558212.68347.8222
1233-octanol430.451442.45147.8279206.9393.3054684.9232212.70847.8279
1246-methyl-1-heptanol430.596442.59647.844207.0093.3065884.9518212.77847.844
125(S)-3-Ethyl-4-methylpentanol430.6440.647.8444207.0113.3066184.9527211.81847.8444
1264-methyl-1-heptanol430.603442.60347.8447207.0123.3066384.9532212.78147.8447
1271-octanol430.638444.63847.8487207.0293.306984.9602213.7647.8487
128n-nonane430.664442.66447.8515207.0423.35885.3989212.81147.8515
1296-methyl-5-hepten-2-one431.126437.12647.9029207.2643.4164385.9529210.14847.9029
130methyl_4-methylvalerate431.283439.28347.9203207.3393.3129285.0965211.18547.9203
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-hexenal431.419439.41947.9355207.4053.4187586.0113211.25147.9355
1346-methylheptanal431.586441.58647.954207.4853.3662985.5911212.29247.954
135octanal431.61443.6147.9566207.4963.3664885.5958213.26547.9566
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-methoxyphenol432.4436.448.0444207.8763.4833386.6806209.79948.0444
1404-Octanone432.448442.44848.0498207.8993.3730285.7622212.70748.0498
1415-hexenyl-oxirane432.529442.52948.0588207.9383.4275486.2325212.74648.0588
142phenylacetaldehyde432.692436.69248.0769208.0173.6014487.6889209.9448.0769
143Heptanoic_acid432.9442.948.1208.1173.351385.6373212.92448.1
144succinic_acid_methyl_ester433.618441.61848.1798208.4623.3073985.3558212.30848.1798
145alpha-(methylenecyclopropyl)glycine433.731439.73148.1923208.5163.4386586.4854211.40148.1923
146methyltartronic_acid433.781439.78148.1979208.543.2844385.1792211.42548.1979
1472_4-Heptanedione433.853441.85348.2059208.5753.3850986.0502212.42148.2059
1485-hydroxy-4-oxo-pentanoic_acid434.71444.7148.3011208.9873.3157185.5707213.79448.3011
149allicin438.579448.57948.7309210.8472.7029480.41215.65448.7309
1502-propene-1-sulfinothioic_acid_S-(E)-1-propenyl_ester438.583446.58348.7314210.8492.7029780.4109214.69548.7314
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
182cinnamaldehyde48048448222.7963.6321394.2355224.65348
183delta3-carene48048048222.7963.523593.2866222.79648
184Salicylic_acid48048448222.7963.5008493.0861224.65348
185Tetramethylpyrazine48048048222.7963.5243393.2939222.79648
186trigonelline48048248222.7963.5001893.0802223.72548
187uracil48048048222.7963.4250592.4095222.79648
1881-(2-Hydroxyphenyl)-ethanone480.001484.00148.0001222.7973.5256893.3059224.65348.0001
1891_3_8-p-menthatriene480.001482.00148.0001222.7973.5764493.7515223.72548.0001
190allo-ocimene480.004484.00448.0004222.7983.5235493.2874224.65548.0004
191p-mentha-1(7)_2_8-trien480.004482.00448.0004222.7983.5764693.7521223.72748.0004
192cis-alloocimene480.006484.00648.0006222.7993.5235593.2877224.65648.0006
1932_6-Dimethyl-2_4_6-octatriene480.008484.00848.0008222.83.5235693.2881224.65748.0008
194cinnamyl_alcohol480.009486.00948.0009222.83.5776293.7628225.58548.0009
195guvacoline480.009484.00948.0009222.83.4002792.1871224.65748.0009
196(-)-limonene480.01482.0148.001222.8013.5235893.2884223.72948.001
197methyl_benzoate480.01484.0148.001222.8013.5257593.3077224.65848.001
198dipentene480.011482.01148.0011222.8013.5235893.2887223.7348.0011
199beta-Terpinene480.012482.01248.0012222.8023.523693.289223.7348.0012
200methyl_nicotinate480.012484.01248.0012222.8023.5002693.0825224.65848.0012

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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