Protein sequence
Chain A:
DIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSXHFIGSLAVADLLGSVIFVXSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLAAIDRXISIHRPLAXKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDKTXLMFWIGVVSVLLLFIVXAXMXILWKAHSHAVAKALIVXGSTTGNTEXTAETIARELADAGXEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGDSSWEXFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAIMDIELAKTLVLILVVLIICWGPLLAIMVXDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIXALRSKDLRHAFRSMFPS

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.lig.pdbqt1288.571300.5749.5603434.963.77399184.362439.01149.5603
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_trisulfide230.002234.00246.0004134.5061.8218345.8483136.84546.0004
13ethyl_methyl_disulfide230.008234.00846.0016134.5092.1254948.2668136.84946.0016
14Isobutanol230.121234.12146.0241134.5753.104754.7827136.91546.0241
151-Butanol230.174236.17446.0348134.6073.1054254.7955138.11546.0348
16butyraldehyde231.162235.16246.2325135.1853.2059655.5389137.52446.2325
17crotonic_acid28028246.6667154.093.2910263.6623155.19146.6667
18diacetyl28028246.6667154.093.2524963.4129155.19146.6667
19dimethyl_tetrasulfide280.001286.00146.6669154.0911.7687151.7598157.39346.6669
20allyl_methyl_disulfide280.002286.00246.6671154.0912.3290156.7324157.39346.6671
21Prenol280.003284.00346.6672154.0923.2509463.4032156.29346.6672
22methyl_cis-1-propenyl_disulfide280.005284.00546.6675154.0932.3290356.7329156.29446.6675
23Allyl_isothiocyanate280.007284.00746.6678154.0942.8240760.4975156.29546.6678
24ethyl_acetate280.009284.00946.6682154.0953.1781662.9274156.29646.6682
25ethyl_methyl_trisulfide280.01286.0146.6684154.0951.9961753.8908157.39746.6684
262_3-butanediol280.02286.0246.67154.1013.1071962.4572157.40346.67
27methyl_propyl_disulfide280.074286.07446.6789154.132.2911856.4332157.43246.6789
282-methyl-3-buten-2-ol280.085284.08546.6808154.1373.2518863.4217156.33846.6808
291_3-Butanediol280.122288.12246.687154.1573.1083262.4799158.5646.687
30isoamyl_alcohol280.254286.25446.709154.233.1794362.9725157.53246.709
31n-amyl_alcohol280.281288.28146.7134154.2443.1797362.9785158.64746.7134
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-hexadienal330.001334.00147.143172.5113.4330872.0396174.60247.143
45methyl_trans-1-propenyl_trisulfide330.004336.00447.1435172.5122.1670361.7971175.64947.1435
46methyl_cis-1-propenyl_trisulfide330.006336.00647.1437172.5132.1670461.7974175.6547.1437
47ethyl_cis-1-propenyl_disulfide330.009336.00947.1442172.5152.4581764.4498175.65247.1442
48diallyl_sulfide330.01338.0147.1443172.5162.8897668.0203176.69847.1443
492-ethyl-furan330.011332.01147.1444172.5163.4331872.0418173.56147.1444
50allyl_methyl_trisulfide330.011338.01147.1444172.5162.1670761.7983176.69847.1444
51ethyl_trans-1-propenyl_disulfide330.011336.01147.1445172.5162.4581964.4502175.65347.1445
52(Z)-3-hexen-1-ol330.028338.02847.1468172.5253.2951471.0654176.70747.1468
533-hexen-1-ol330.029338.02947.147172.5253.2951571.0657176.70747.147
542-hexenal330.075336.07547.1535172.5493.363371.5589175.68647.1535
55methyl_propyl_trisulfide330.077338.07747.1538172.552.1391961.5403176.73247.1538
56(Z)-3-Hexanol330.235338.23547.1764172.6333.2321570.6392176.81547.1764
572-furanmethanol330.244334.24447.1777172.6383.3664771.6058174.72947.1777
584-methyl-1-pentanol330.36338.3647.1942172.6983.2333770.6658176.8847.1942
591-hexanol330.392340.39247.1989172.7153.2336970.6729177.94347.1989
60Hexanal331.386339.38647.3409173.2353.308771.3579177.41747.3409
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
77fumaric_acid380.004384.00447.5005190.0023.3317378.3578192.00247.5005
782_4-heptadienal380.007386.00747.5009190.0043.449979.2739193.00447.5009
79allyl_trans-1-propenyl_disulfide380.007388.00747.5009190.0042.5981672.1246194.00447.5009
80Diallyl_disulfide380.011390.01147.5014190.0062.5981972.1253195.00647.5014
81allyl_cis-1-propenyl_disulfide380.012388.01247.5015190.0062.598272.1255194.00647.5015
82ethyl-pyrazine380.014382.01447.5017190.0073.5139679.7624191.00747.5017
83ethyl_pyruvate380.015386.01547.5019190.0073.2727777.8943193.00747.5019
845-hydroxymethyl-5H-furan-2-one380.021384.02147.5026190.013.3306578.3516192.0147.5026
85D-threitol380.036394.03647.5045190.0183.1119976.6197.01847.5045
86erythritol380.038394.03847.5048190.0193.1120176.6005197.01947.5048
87isobutyl_acetate380.125386.12547.5156190.0623.2725477.9075193.06247.5156
882-cyclopropylthiophene380.377382.37747.5472190.1893.0627776.2397191.18947.5472
892-Heptanol380.397390.39747.5497190.1993.273777.9539195.19947.5497
90butyl-cyclobutane380.472386.47247.5591190.2363.3907878.8827193.23647.5591
911-heptanol380.505392.50547.5631190.2523.2746277.9759196.25247.5631
92benzyl_alcohol381.344385.34447.668190.6723.5265980.0441192.67247.668
93betaine381.371385.37147.6714190.6863.2554777.9417192.68647.6714
942-Heptanone381.385389.38547.6731190.6933.3401578.6136194.69347.6731
95heptanal381.497391.49747.6871190.7493.3411378.6367195.74947.6871
96hexanoic_acid382.783390.78347.8478191.3913.3242678.6804195.39147.8478
97succinic_acid385.005391.00548.1256192.5033.3169578.9267195.50348.1256
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
114Allitridum430.014442.01447.7793206.7292.4114876.3981212.49847.7793
1151-Deoxy-D-lyxitol430.031444.03147.7813206.7383.158683.5921213.46847.7813
116gamma-guanidinooxypropylamine430.131442.13147.7923206.7853.2542384.4403212.55447.7923
1172-deoxy-D-ribitol430.149446.14947.7943206.7943.1594783.615214.48647.7943
118heptenoic_acid430.186438.18647.7984206.8123.3830885.5477210.65847.7984
1195-(hydroxymethyl)-2-furaldehyde430.244436.24447.8049206.843.4117185.7961209.72447.8049
1206-hydroxymethyl-3-pyridinol430.244436.24447.8049206.843.4384886.0199209.72447.8049
1212-Octenal_(E)430.304440.30447.8116206.8693.4099185.789211.67647.8116
122morillol430.397442.39747.8219206.9133.3570285.3553212.68247.8219
1233-octanol430.452442.45247.8279206.943.3054784.9234212.70947.8279
1246-methyl-1-heptanol430.591442.59147.8435207.0073.3065484.9509212.77647.8435
1254-methyl-1-heptanol430.595442.59547.8439207.0083.3065784.9516212.77747.8439
126(S)-3-Ethyl-4-methylpentanol430.597440.59747.8441207.0093.3065884.952211.81747.8441
1271-octanol430.634444.63447.8482207.0273.3068784.9593213.75847.8482
128n-nonane430.67442.6747.8523207.0453.3580585.4002212.81447.8523
1296-methyl-5-hepten-2-one431.12437.1247.9022207.2613.4163885.9516210.14547.9022
130methyl_4-methylvalerate431.278439.27847.9198207.3373.3128985.0957211.18347.9198
1314-hydroxybenzyl_alcohol431.344437.34447.9271207.3693.4748286.4689210.25347.9271
132beta-phenyl_ethyl_alcohol431.364437.36447.9293207.3783.5311486.9363210.26347.9293
1332-Ethyl-hexenal431.418439.41847.9353207.4043.4187486.011211.2547.9353
1346-methylheptanal431.578441.57847.9531207.4813.3662385.5896212.28947.9531
135octanal431.61443.6147.9567207.4973.3664885.596213.26647.9567
1363-Methoxyphenol432.107436.10748.0119207.7353.4809786.6219209.65848.0119
137pyroglutamic_acid432.183434.18348.0203207.7723.3735885.7318208.73348.0203
138L-pyroglutamic_acid432.185434.18548.0206207.7733.373685.7323208.73548.0206
1392-methoxyphenol432.399436.39948.0443207.8763.4833286.6805209.79948.0443
1404-Octanone432.44442.4448.0488207.8953.3729585.7604212.70348.0488
1415-hexenyl-oxirane432.528442.52848.0587207.9383.4275486.2324212.74548.0587
142phenylacetaldehyde432.692436.69248.0769208.0173.6014487.6889209.9448.0769
143Heptanoic_acid432.902442.90248.1003208.1183.3513185.6377212.92548.1003
144succinic_acid_methyl_ester433.614441.61448.1793208.463.3073585.355212.30648.1793
145alpha-(methylenecyclopropyl)glycine433.734439.73448.1927208.5183.4386886.4861211.40248.1927
146methyltartronic_acid433.781439.78148.1979208.543.2844385.1792211.42548.1979
1472_4-Heptanedione433.855441.85548.2061208.5763.385186.0505212.42248.2061
1485-hydroxy-4-oxo-pentanoic_acid434.707444.70748.3008208.9853.3156985.5702213.79348.3008
149allicin438.578448.57848.7309210.8472.7029480.41215.65448.7309
1502-propene-1-sulfinothioic_acid_S-(E)-1-propenyl_ester438.582446.58248.7314210.8482.7029680.4108214.69448.7314
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
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
189cis-alloocimene480.001484.00148.0001222.7973.5235193.2867224.65348.0001
190allo-ocimene480.002484.00248.0002222.7973.5235293.2869224.65448.0002
191guvacoline480.003484.00348.0003222.7983.4002392.1861224.65448.0003
1922_6-Dimethyl-2_4_6-octatriene480.004484.00448.0004222.7983.5235493.2874224.65548.0004
193cinnamaldehyde480.004484.00448.0004222.7983.6321594.2362224.65548.0004
194cinnamyl_alcohol480.004486.00448.0004222.7983.5775893.7618225.58348.0004
195p-mentha-1(7)_2_8-trien480.004482.00448.0004222.7983.5764693.7521223.72748.0004
196methyl_benzoate480.005484.00548.0005222.7993.5257293.3067224.65548.0005
197methyl_nicotinate480.006484.00648.0006222.7993.5002293.0814224.65648.0006
198(-)-limonene480.01482.0148.001222.8013.5235893.2884223.72948.001
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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