Protein sequence
Chain A:
LEGMLFSLKXLGMTLVEQPKGEELSAAAIKRIVATAKASGKKLQKVTLKVSPRGIILTDNLTNQLIENVSIXRISXCTADKMHDKVFAXIAQSQHNQSLECHAFLCTKRKMAQAVTLTVAQAFKVAFEFWQVS

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_trisulfide230.006234.00646.0012134.5081.8218645.8492136.84846.0012
13ethyl_methyl_disulfide230.008234.00846.0017134.512.1254948.2669136.84946.0017
14Isobutanol230.121234.12146.0241134.5753.104754.7827136.91546.0241
151-Butanol230.175236.17546.0351134.6073.1054454.7958138.11646.0351
16butyraldehyde231.167235.16746.2333135.1873.2060255.5399137.52646.2333
17crotonic_acid28028246.6667154.093.2910263.6623155.19146.6667
18diacetyl28028246.6667154.093.2524963.4129155.19146.6667
19methyl_cis-1-propenyl_disulfide280.002284.00246.667154.0912.32956.7323156.29246.667
20Prenol280.003284.00346.6672154.0923.2509463.4032156.29346.6672
21allyl_methyl_disulfide280.005286.00546.6675154.0932.3290356.733157.39546.6675
22dimethyl_tetrasulfide280.007286.00746.6679154.0941.7687551.7609157.39646.6679
23ethyl_methyl_trisulfide280.008286.00846.668154.0941.9961553.8904157.39646.668
24Allyl_isothiocyanate280.009284.00946.6682154.0952.824160.4981156.29646.6682
25ethyl_acetate280.011284.01146.6685154.0963.1781962.9279156.29746.6685
262_3-butanediol280.02286.0246.67154.1013.1071962.4572157.40346.67
27methyl_propyl_disulfide280.077286.07746.6794154.1322.291256.4338157.43446.6794
282-methyl-3-buten-2-ol280.085284.08546.6808154.1373.2518863.4217156.33846.6808
291_3-Butanediol280.125288.12546.6874154.1583.1083562.4804158.56146.6874
30isoamyl_alcohol280.257286.25746.7094154.2313.1794662.9731157.53346.7094
31n-amyl_alcohol280.282288.28246.7136154.2453.1797462.9787158.64746.7136
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
364-pyridinamine33033047.1429172.513.5062472.5476172.5147.1429
37bicyclo_[3.2.0]_hept-6-ene33033047.1429172.513.5050472.5394172.5147.1429
38cyclohexanol33033247.1429172.513.2948671.0594173.55647.1429
39Fe3O433033847.1429172.511.4251853.7402176.69247.1429
40furfural33033247.1429172.513.4345772.0499173.55647.1429
41phenol33033247.1429172.513.5066172.5502173.55647.1429
42Toluene33033047.1429172.513.5817473.0646172.5147.1429
432-methoxy-1H-pyrrole330.004332.00447.1434172.5123.3980471.7941173.55847.1434
442_4-hexadienal330.006334.00647.1437172.5133.4331372.0407174.60447.1437
45methyl_trans-1-propenyl_trisulfide330.006336.00647.1438172.5132.1670561.7975175.6547.1438
462-ethyl-furan330.011332.01147.1444172.5163.4331872.0418173.56147.1444
47methyl_cis-1-propenyl_trisulfide330.011336.01147.1444172.5162.1670861.7984175.65247.1444
48allyl_methyl_trisulfide330.012338.01247.1446172.5172.1670961.7986176.69947.1446
49diallyl_sulfide330.012338.01247.1445172.5162.8897768.0206176.69847.1445
50ethyl_cis-1-propenyl_disulfide330.014336.01447.1449172.5182.4582164.4507175.65447.1449
51ethyl_trans-1-propenyl_disulfide330.017336.01747.1453172.5192.4582364.4513175.65647.1453
52(Z)-3-hexen-1-ol330.032338.03247.1474172.5273.2951771.0662176.70947.1474
533-hexen-1-ol330.033338.03347.1475172.5273.2951871.0664176.70947.1475
54methyl_propyl_trisulfide330.074338.07447.1534172.5492.1391761.5398176.73147.1534
552-hexenal330.077336.07747.1539172.5513.3633371.5595175.68747.1539
56(Z)-3-Hexanol330.242338.24247.1775172.6373.2322270.6408176.81947.1775
572-furanmethanol330.244334.24447.1777172.6383.3664771.6058174.72947.1777
584-methyl-1-pentanol330.364338.36447.1949172.73.2334170.6668176.88247.1949
591-hexanol330.399340.39947.1999172.7193.2337670.6744177.94647.1999
60Hexanal331.395339.39547.3422173.2393.3087971.3598177.42147.3422
613-methyl-butanoic_acid332.616336.61647.5165173.8773.2892571.3938175.96947.5165
622-propene-1-sulfinothioic_acid_S-methyl_ester338.559344.55948.3656176.9842.4853165.7986180.12148.3656
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
77allyl_trans-1-propenyl_disulfide380.005388.00547.5007190.0032.5981572.1242194.00347.5007
78fumaric_acid380.005384.00547.5007190.0033.3317478.358192.00347.5007
79allyl_cis-1-propenyl_disulfide380.014388.01447.5018190.0072.5982172.1259194.00747.5018
80ethyl-pyrazine380.014382.01447.5017190.0073.5139679.7624191.00747.5017
812_4-heptadienal380.018386.01847.5022190.0093.4579.2761193.00947.5022
82Diallyl_disulfide380.018390.01847.5023190.0092.5982472.1267195.00947.5023
83ethyl_pyruvate380.019386.01947.5023190.0093.2728177.8951193.00947.5023
845-hydroxymethyl-5H-furan-2-one380.021384.02147.5026190.013.3306578.3516192.0147.5026
85D-threitol380.041394.04147.5051190.023.1120376.601197.0247.5051
86erythritol380.041394.04147.5052190.0213.1120376.6011197.02147.5052
87isobutyl_acetate380.133386.13347.5166190.0663.272677.909193.06647.5166
882-cyclopropylthiophene380.377382.37747.5472190.1893.0627776.2397191.18947.5472
892-Heptanol380.409390.40947.5511190.2043.2737977.9562195.20447.5511
90butyl-cyclobutane380.477386.47747.5596190.2383.3908178.8836193.23847.5596
911-heptanol380.514392.51447.5642190.2573.274777.9777196.25747.5642
92benzyl_alcohol381.344385.34447.668190.6723.5265980.0441192.67247.668
93betaine381.371385.37147.6714190.6863.2554777.9417192.68647.6714
942-Heptanone381.386389.38647.6733190.6933.3401678.6139194.69347.6733
95heptanal381.505391.50547.6881190.7533.341278.6384195.75347.6881
96hexanoic_acid382.787390.78747.8484191.3933.324378.6813195.39347.8484
97succinic_acid385.006391.00648.1257192.5033.3169678.9268195.50348.1257
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
114Allitridum430.025442.02547.7806206.7352.4115476.4001212.50447.7806
1151-Deoxy-D-lyxitol430.034444.03447.7816206.7393.1586383.5927213.46947.7816
116gamma-guanidinooxypropylamine430.134442.13447.7926206.7873.2542584.4408212.55647.7926
1172-deoxy-D-ribitol430.152446.15247.7947206.7953.1594983.6155214.48747.7947
118heptenoic_acid430.196438.19647.7996206.8173.3831685.5497210.66347.7996
1196-hydroxymethyl-3-pyridinol430.244436.24447.8049206.843.4384986.0199209.72447.8049
1205-(hydroxymethyl)-2-furaldehyde430.247436.24747.8053206.8413.4117485.7967209.72647.8053
1212-Octenal_(E)430.306440.30647.8118206.8693.4099385.7893211.67747.8118
122morillol430.405442.40547.8228206.9173.3570885.357212.68647.8228
1233-octanol430.453442.45347.8281206.943.3054884.9237212.70947.8281
124(S)-3-Ethyl-4-methylpentanol430.591440.59147.8435207.0073.3065484.951211.81447.8435
1256-methyl-1-heptanol430.6442.647.8445207.0113.3066184.9527212.7847.8445
1264-methyl-1-heptanol430.602442.60247.8446207.0123.3066284.9529212.78147.8446
1271-octanol430.641444.64147.849207.033.3069284.9607213.76147.849
128n-nonane430.674442.67447.8527207.0473.3580885.401212.81647.8527
1296-methyl-5-hepten-2-one431.124437.12447.9026207.2633.4164185.9524210.14747.9026
130methyl_4-methylvalerate431.276439.27647.9196207.3363.3128785.0952211.18247.9196
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-hexenal431.425439.42547.9361207.4073.418886.0124211.25347.9361
1346-methylheptanal431.58441.5847.9533207.4823.3662485.5899212.28947.9533
135octanal431.607443.60747.9563207.4953.3664685.5953213.26447.9563
1363-Methoxyphenol432.107436.10748.0119207.7363.4809786.622209.65948.0119
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-Octanone432.439442.43948.0488207.8953.3729585.7604212.70348.0488
1415-hexenyl-oxirane432.541442.54148.0601207.9443.4276486.2349212.75148.0601
142phenylacetaldehyde432.692436.69248.0769208.0173.6014487.6889209.9448.0769
143Heptanoic_acid432.906442.90648.1007208.123.3513485.6385212.92748.1007
144succinic_acid_methyl_ester433.622441.62248.1803208.4643.3074285.3567212.3148.1803
145alpha-(methylenecyclopropyl)glycine433.735439.73548.1927208.5183.4386886.4862211.40248.1927
146methyltartronic_acid433.781439.78148.1979208.543.2844385.1793211.42548.1979
1472_4-Heptanedione433.859441.85948.2066208.5783.3851486.0514212.42448.2066
1485-hydroxy-4-oxo-pentanoic_acid434.711444.71148.3013208.9873.3157385.5711213.79548.3013
149allicin438.58448.5848.7311210.8472.7029580.4103215.65548.7311
1502-propene-1-sulfinothioic_acid_S-(E)-1-propenyl_ester438.582446.58248.7313210.8482.7029680.4107214.69448.7313
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)-benzene48048248222.7963.6309794.2255223.72548
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
184Tetramethylpyrazine48048048222.7963.5243393.2939222.79648
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
189allo-ocimene480.001484.00148.0001222.7973.5235193.2867224.65348.0001
190cis-alloocimene480.002484.00248.0002222.7973.5235293.287224.65448.0002
191cinnamaldehyde480.004484.00448.0004222.7983.6321594.2362224.65548.0004
192p-mentha-1(7)_2_8-trien480.004482.00448.0004222.7983.5764693.7521223.72748.0004
193methyl_nicotinate480.007484.00748.0007222.83.5002393.0817224.65648.0007
194cinnamyl_alcohol480.009486.00948.0009222.83.5776293.7629225.58548.0009
195guvacoline480.009484.00948.0009222.8013.4002792.1872224.65748.0009
196methyl_benzoate480.009484.00948.0009222.8013.5257593.3075224.65748.0009
197(-)-limonene480.01482.0148.001222.8013.5235893.2884223.72948.001
1982_6-Dimethyl-2_4_6-octatriene480.01484.0148.001222.8013.5235893.2886224.65848.001
199dipentene480.011482.01148.0011222.8013.5235893.2887223.7348.0011
200beta-Terpinene480.012482.01248.0012222.8023.523693.289223.7348.0012

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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