Protein sequence
Chain A:
GDTPSNPLRPIADDTIDHASHTPGSVSSAFILEAMVNVISGPKVLMKQIPIWLPLGVADQKTXSFDSTTAAIMLASXTITHFGKATNPLVRVNRLGPGIPDHPLRLLRIGNQAFLQEFVLPPVQLPQXFTFDLTALKLITQPLPAATWTDDPTGSNGALRPGISFHPKLRPILLPNKLTSPEKIQAIMTSLQDFKIVPIDPTKNIMGIEVPETLVHKLTGKKVTSKNGQPIIPVLLPKXIGLDPVAPGDLTMVITQDCDTCHSPAS

Chain B:
GDTPSNPLRPIADDTIDHASHTPGSVSSAFILEAMVNVISGPKVLMKQIPIWLPLGVADQKTXSFDSTTAAIMLASXTITHFGKATNPLVRVNRLGPGIPDHPLRLLRIGNQAFLQEFVLPPVQLPQXFTFDLTALKLITQPLPAATWTDGALRPGISFHPKLRPILLPNLTSPEKIQAIMTSLQDFKIVPIDPTKNIMGIEVPETLVHKLTGKKVTSKNGQPIIPVLLPKXIGGDLTMVITQDCDTCH

Chain C:
DTPSNPLRPIADDTIDHASHTPGSVSSAFILEAMVNVISGPKVLMKQIPIWLPLGVADQKTXSFDSTTAAIMLASXTITHFGKATNPLVRVNRLGPGIPDHPLRLLRIGNQAFLQEFVLPPVQLPQXFTFDLTALKLITQPLPAATWTALRPGISFHPKLRPILLPNPEKIQAIMTSLQDFKIVPIDPTKNIMGIEVPETLVHKLTGQPIIPVLLPKXIDLTMVITDTCHSPASLPA

Chain D:
DTPSNPLRPIADDTIDHASHTPGSVSSAFILEAMVNVIMKQIPIWLPLGVADQKTXSFDSTTAAIMLASXTITHFGKATNPLVRVNRLGPGIPDHPLRLLRIGNQAFLQEFVLPPVQLPQXFTFDLTALKLITQPLPAATWTGALRPGISFHPKLRPILLPNTSPEKIQAIMTSLQDFKIVPIDPTKNIMGIEVPETLVHNGQPIIPVLLPKXIGDLTMVITQDCDTCHSPASLP

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
1548680804063.4962.5756625.450163.496inf
2548680804063.4962.5756625.450163.496inf
3548680804063.4962.5756625.450163.496inf
4000000116313013243.333390.1372.8219236.264191.5237inf
5291513013243.333390.1372.8833836.525591.5237inf
6291413013043.333390.1372.9510636.809190.137inf
7291413013043.333390.1372.9510636.809190.137inf
8797813013043.333390.1372.0293532.489890.137inf
9254513013043.333390.1372.0924532.823290.137inf
10254513013043.333390.1372.0924532.823290.137inf
11000000143818018245113.3932.997445.9653114.653inf
12000000143818018245113.3932.997445.9653114.653inf
13000000143818018245113.3932.997445.9653114.653inf
14000000143818018245113.3932.997445.9653114.653inf
15000000143818018245113.3932.997445.9653114.653inf
164518018045113.3933.0472346.2186113.393inf
17359118018045113.3933.0467246.216113.393inf
18359118018045113.3933.0467246.216113.393inf
19359118018045113.3933.0467246.216113.393inf
20359118018045113.3933.0467246.216113.393inf
21359118018045113.3933.0467246.216113.393inf
22350818018245113.3933.1015246.4915114.653inf
23251618018245113.3931.9110739.5616114.653inf
24251618018245113.3931.9110739.5616114.653inf
25251618018245113.3931.9110739.5616114.653inf
26000000582318018245113.3933.2107347.0309114.653inf
274518018045113.3933.0472346.2186113.393inf
282897180.013186.01345.0032113.4012.9468845.7078117.181inf
292897180.013186.01345.0032113.4012.9468845.7078117.181inf
302897180.013186.01345.0032113.4012.9468845.7078117.181inf
313489180.015186.01545.0038113.4022.9002945.4659117.182inf
32551023023046134.5053.2796255.7733134.505inf
33259023023046134.5052.2076748.8799134.505inf
34259023023046134.5052.2076748.8799134.505inf
35253623023046134.5053.7056158.0905134.505inf
3617223023446134.5053.191755.2704136.844inf
3717223023446134.5053.191755.2704136.844inf
38000000633123023246134.5053.2815955.7845135.674inf
39000000575423023246.0001134.5053.2815955.7846135.675inf
405472230.001232.00146.0002134.5053.1048554.7646135.675inf
415472230.001232.00146.0002134.5063.1048554.7646135.675inf
42172230.001234.00146.0002134.5053.1917155.2706136.845inf
435479230.004234.00446.0008134.5072.6088251.6779136.846inf
442539230.004234.00446.0008134.5071.8218445.8488136.846inf
455479230.006234.00646.0011134.5082.6088451.6783136.847inf
460000003351230.008234.00846.0017134.512.125548.2669136.849inf
470000005787230.121234.12146.0241134.5753.104754.7827136.915inf
480000005817230.175236.17546.035134.6073.1054354.7957138.116inf
490000005817230.176236.17646.0352134.6083.1054554.7959138.116inf
500000004783231.164235.16446.2328135.1863.2059855.5393137.525inf
513486231.336237.33646.2672135.2863.081654.8387138.795inf
523486231.336237.33646.2672135.2863.081654.8387138.795inf
533486231.336237.33646.2672135.2863.081654.8387138.795inf
543486231.336237.33646.2672135.2863.081654.8387138.795inf
553486231.336237.33646.2672135.2863.081654.8387138.795inf
563486231.336237.33646.2672135.2863.081654.8387138.795inf
573490231.336237.33646.2672135.2863.0418154.6017138.795inf
583490231.336237.33646.2672135.2863.0418154.6017138.795inf
593490231.336237.33646.2672135.2863.0418154.6017138.795inf
60551228028246.6667154.093.3288263.9051155.191inf
61000000129928028446.6667154.093.2524963.4128156.291inf
62652128028646.6667154.093.1098762.4721157.392inf
63652128028646.6667154.093.1098762.4721157.392inf
64652128028646.6667154.093.1098762.4721157.392inf
65652128028646.6667154.093.1098762.4721157.392inf
66652128028646.6667154.093.1098762.4721157.392inf
67652128028646.6667154.093.1098762.4721157.392inf
68652128028646.6667154.093.1098762.4721157.392inf
69652128028646.6667154.093.1098762.4721157.392inf
70652128028646.6667154.093.1098762.4721157.392inf
71000000633428028246.6667154.093.2524963.4129155.191inf
72322280.002286.00246.6671154.0912.8240360.4966157.393inf
735497280.004284.00446.6673154.0923.1081162.4609156.293inf
742538280.004286.00446.6674154.0921.7687351.7603157.394inf
750000002175280.005284.00546.6675154.0932.3290356.7329156.294inf
76315280.005284.00546.6675154.0932.8240560.4971156.294inf
775478280.006286.00646.6676154.0932.3290356.7331157.395inf
785478280.006286.00646.6677154.0932.3290456.7332157.395inf
79315280.007284.00746.6678154.0942.8240760.4976156.295inf
80322280.008286.00846.668154.0942.8240960.4978157.396inf
815478280.01286.0146.6683154.0952.3290756.7339157.397inf
822913280.011284.01146.6685154.0963.1781962.9279156.297inf
830000001442280.013286.01346.6689154.0971.9961953.8914157.399inf
840000000635280.02286.0246.67154.1013.1071962.4572157.403inf
852938280.023284.02346.6706154.1032.6872159.5063156.304inf
863481280.024290.02446.6706154.1033.0406362.0085159.606inf
873481280.026290.02646.6709154.1043.0406562.0089159.607inf
883481280.029290.02946.6715154.1063.0406962.0096159.609inf
895826280.075286.07546.6792154.1312.2911956.4335157.433inf
905826280.079286.07946.6799154.1342.2912256.4343157.436inf
915826280.079286.07946.6799154.1342.2912256.4343157.435inf
925511280.085284.08546.6808154.1373.2518863.4217156.338inf
935511280.092284.09246.6819154.143.2519663.4233156.342inf
940000003366280.124288.12446.6873154.1583.1083462.4803158.561inf
955508280.242286.24246.707154.2233.1792962.9697157.525inf
960000005786280.259286.25946.7098154.2323.1794862.9735157.534inf
970000000459280.283288.28346.7138154.2463.1797662.979158.648inf
9848280.548284.54846.758154.3923.1842863.0486156.593inf
9948280.549284.54946.7581154.3923.1842963.0488156.593inf
1005509280.589282.58946.7648154.4143.2577463.5359155.515inf
1015509280.589282.58946.7648154.4143.2577463.5359155.515inf
102263280.788286.78846.798154.5243.1515262.8674157.825inf
103263280.789286.78946.7981154.5243.1515362.8676157.826inf
104264281.101289.10146.8501154.6963.1550362.9375159.098inf
105264281.114289.11446.8524154.7033.1551862.9405159.106inf
1060000001644281.16287.1646.86154.7283.1912363.1861158.03inf
1070000001644281.161287.16146.8602154.7293.1912463.1864158.031inf
1080000001644281.164287.16446.8606154.733.1912763.1869158.032inf
1097519281.337287.33746.8895154.8263.1576862.9904158.128inf
1107519281.337287.33746.8895154.8263.1576962.9904158.128inf
1110000000810281.35287.3546.8917154.8333.2681763.7186158.135inf
112000000204533033247.1429172.513.39871.7933173.556inf
113000000094633033247.1429172.513.2948671.0594173.556inf
114550133033047.1429172.513.5817473.0646172.51inf
115582533033447.1429172.513.1680870.1361174.601inf
116558133033047.1429172.513.3625471.5427172.51inf
117557733033047.1429172.513.361171.5325172.51inf
118000000683933033047.1429172.513.5050472.5394172.51inf
119000000384433033047.1429172.513.5062472.5476172.51inf
120000000344533033047.1429172.513.4315672.0289172.51inf
121000000327633033847.1429172.511.4251853.7402176.692inf
122000000268333033247.1429172.513.5066172.5502173.556inf
123000000268333033247.1429172.513.5066172.5502173.556inf
124000000268333033247.1429172.513.5066172.5502173.556inf
125000000268333033247.1429172.513.5066172.5502173.556inf
12645033033047.1429172.513.4345772.0499172.51inf
1270000002045330.001332.00147.143172.5113.3980171.7934173.556inf
1280000002734330.002336.00247.1432172.5112.1670261.7967175.648inf
1290000003408330.005336.00547.1436172.5132.1670461.7973175.649inf
1305543330.006334.00647.1437172.5132.7379666.8073174.604inf
1315810330.007334.00747.1438172.5143.3626171.5442174.605inf
132318330.009338.00947.1442172.5152.1670661.798176.697inf
133319330.01338.0147.1444172.5162.8897668.0204176.698inf
134319330.011338.01147.1444172.5162.8897668.0205176.698inf
1358079330.012338.01247.1445172.5163.5452372.8173176.698inf
1368079330.012338.01247.1445172.5163.5452372.8173176.698inf
1370000001903330.013336.01347.1448172.5172.458264.4506175.654inf
138319330.014338.01447.1448172.5172.8897968.021176.699inf
139318330.014338.01447.1448172.5172.1670961.7988176.699inf
140319330.014338.01447.1449172.5182.8897968.0211176.7inf
1410000000302330.016336.01647.1452172.5192.4582264.4511175.655inf
1420000001629330.028338.02847.1468172.5253.2951471.0654176.707inf
1430000001629330.028338.02847.1469172.5253.2951471.0654176.707inf
1440000003292330.03338.0347.1472172.5263.2951671.0659176.708inf
1450000001629330.031338.03147.1472172.5263.2951671.066176.708inf
1460000003292330.031338.03147.1473172.5263.2951771.0661176.708inf
1470000001629330.035338.03547.1478172.5283.2952171.0669176.71inf
1480000001629330.035338.03547.1478172.5283.295271.0669176.71inf
1490000003292330.037338.03747.1482172.5293.2952371.0674176.712inf
1500000003292330.038338.03847.1483172.533.2952471.0676176.712inf
1510000003292330.038338.03847.1483172.533.2952471.0676176.712inf
1525829330.076338.07647.1538172.552.1391961.5402176.732inf
1530000001622330.077336.07747.1538172.553.3633371.5593175.687inf
1545481330.098336.09847.1568172.5613.1690270.1568175.698inf
1550000000640330.241338.24147.1773172.6363.2322170.6405176.818inf
156370330.241336.24147.1772172.6363.2024370.4228175.772inf
157370330.271336.27147.1816172.6523.2027270.4294175.789inf
1580000003448330.367338.36747.1954172.7023.2334470.6675176.884inf
1590000003410330.392340.39247.1989172.7153.2336970.6729177.943inf
1600000003410330.398340.39847.1998172.7183.2337470.6741177.946inf
1610000003410330.399340.39947.1998172.7193.2337570.6742177.946inf
162456330.656334.65647.2365172.8533.3027971.2105174.944inf
1630000001651330.72332.7247.2457172.8873.4405572.1965173.932inf
1645518330.742336.74247.2488172.8983.2384470.7573176.034inf
1653479330.797340.79747.2568172.9273.1184369.8801178.154inf
1663479330.797340.79747.2567172.9273.1184369.88178.154inf
1673479330.797340.79747.2567172.9273.1184369.88178.154inf
1683479330.798340.79847.2568172.9273.1184469.8802178.155inf
1693479330.798340.79847.2569172.9273.1184469.8803178.155inf
1703479330.799340.79947.257172.9283.1184569.8804178.155inf
1713479330.799340.79947.257172.9283.1184569.8805178.156inf
172363330.802338.80247.2574172.9293.2078770.5424177.111inf
173363330.85338.8547.2643172.9543.2083370.5527177.136inf
174363330.85338.8547.2643172.9543.2083370.5527177.136inf
1752954331.106337.10647.3009173.0883.24270.8352176.225inf
176364331.107339.10747.301173.0893.2108370.6075177.271inf
177365331.111341.11147.3016173.0913.2108770.6085178.319inf
1782954331.113337.11347.3019173.0923.2420870.8368176.229inf
179364331.124339.12447.3034173.0983.2109970.6111177.28inf
180364331.125339.12547.3036173.0983.21170.6114177.28inf
1810000001716331.223337.22347.3176173.1493.2431570.8602176.286inf
182365331.224341.22447.3178173.153.2119670.6326178.378inf
183365331.225341.22547.3179173.1513.2119870.6328178.378inf
184365331.225341.22547.3179173.1513.2119770.6327178.378inf
185365331.227341.22747.3182173.1523.2119970.6332178.379inf
186365331.227341.22747.3181173.1513.2119970.6331178.379inf
187365331.227341.22747.3181173.1513.2119970.6331178.379inf
188365331.227341.22747.3181173.1513.2119970.6331178.379inf
189365331.228341.22847.3183173.1523.21270.6334178.38inf
190365331.228341.22847.3182173.1523.21270.6333178.38inf
191365331.229341.22947.3184173.1523.2120170.6335178.38inf
192365331.229341.22947.3185173.1533.2120170.6336178.38inf
193365331.229341.22947.3184173.1533.2120170.6336178.38inf
194365331.231341.23147.3188173.1543.2120370.6341178.381inf
195365331.232341.23247.3188173.1543.2120470.6342178.382inf
196365331.233341.23347.319173.1553.2120570.6345178.382inf
1970000002496331.388339.38847.3412173.2363.3087271.3583177.418inf
1980000002496331.391339.39147.3416173.2373.3087571.359177.419inf
1990000002496331.394339.39447.342173.2393.3087871.3595177.421inf
2000000002496331.394339.39447.342173.2393.3087871.3596177.421inf

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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