Protein sequence
Chain B:
DTPSNPLRPIADDTIDHASHTPGSVSSAFILEAMVNVISGPKVLMKQIPIWLPLGVADQKTXSFDSTTAAIMLASXTITHFTNPLVRVNRLGPGIPDHPLRLLRIGNQAFLQEFVLPPVQLPQXFTFDLTALKLITQPLPAATWTDALRPGISFHPKLRPILLPTSPEKIQAIMTSLQDFKIVPIDPTKNIMGIEVPETLVHKLQPIIPVLLPKXIGGDLTMVITQ

Chain C:
DTPSNPLRPIADDTIDHASHTPGSVSSAFILEAMVNVISGPKVLMKQIPIWLPLGVADQKTXSFDSTTAAIMLASXTITHFATNPLVRVNRLGPGIPDHPLRLLRIGNQAFLQEFVLPPVPQXFTFDLTALKLITQPLP

Chain A:
DTPSNPLRPIADDTIDHASHTPGSVSSAFILEAMVNVISGPLMKQIPIWLPLGVADQKTXSFDSTTAAIMLASXTITHFGNPLVRVNRLGPGIPDHPLRLLRIGNQAFLQEFVLPPLPQXFTFDLTALKLITQPLPA

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
33547923023446.0001134.5052.6087851.6771136.844inf
34547223023246.0001134.5053.1048454.7645135.675inf
35259023023046134.5052.2076748.8799134.505inf
36259023023046134.5052.2076748.8799134.505inf
37253623023046134.5053.7056158.0905134.505inf
3817223023446134.5053.191755.2704136.844inf
3917223023446134.5053.191755.2704136.844inf
40000000633123023246134.5053.2815955.7845135.674inf
41000000575423023246.0001134.5053.2815955.7846135.675inf
425472230.001232.00146.0002134.5053.1048554.7646135.675inf
43172230.001234.00146.0002134.5053.1917155.2706136.845inf
445479230.002234.00246.0003134.5062.6087951.6774136.845inf
452539230.006234.00646.0012134.5081.8218645.8491136.847inf
460000003351230.011234.01146.0023134.5112.1255248.2675136.851inf
470000005787230.121234.12146.0241134.5753.104754.7827136.915inf
480000005817230.174236.17446.0349134.6073.1054354.7955138.116inf
490000005817230.175236.17546.0351134.6073.1054454.7957138.116inf
500000004783231.165235.16546.233135.1863.2059955.5395137.525inf
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
7132228028646.6667154.092.8240160.4962157.392inf
72000000633428028246.6667154.093.2524963.4129155.191inf
730000002175280.003284.00346.6672154.0922.3290156.7326156.293inf
74315280.003284.00346.6671154.0912.8240360.4967156.293inf
755497280.004284.00446.6673154.0923.1081162.4609156.293inf
762538280.004286.00446.6673154.0921.7687351.7603157.394inf
77322280.006286.00646.6677154.0932.8240760.4975157.395inf
785478280.008286.00846.6679154.0942.3290556.7335157.396inf
795478280.008286.00846.668154.0942.3290556.7335157.396inf
805478280.009286.00946.6682154.0952.3290656.7338157.397inf
81315280.011284.01146.6684154.0962.8241160.4983156.297inf
820000001442280.014286.01446.6691154.0981.996253.8916157.4inf
832938280.019284.01946.6699154.1012.6871759.5055156.302inf
840000000635280.02286.0246.67154.1013.1071962.4572157.403inf
852913280.023284.02346.6705154.1023.1783262.9305156.304inf
863481280.024290.02446.6706154.1033.0406362.0085159.606inf
873481280.024290.02446.6706154.1033.0406362.0085159.606inf
883481280.028290.02846.6714154.1063.0406862.0095159.609inf
895826280.072286.07246.6787154.132.2911756.4329157.432inf
905826280.077286.07746.6795154.1322.2912156.4339157.434inf
915826280.078286.07846.6796154.1332.2912156.434157.435inf
925511280.085284.08546.6808154.1373.2518863.4217156.338inf
935511280.089284.08946.6815154.1393.2519363.4227156.34inf
940000003366280.124288.12446.6873154.1583.1083462.4803158.561inf
955508280.239286.23946.7065154.2223.1792662.9691157.523inf
960000005786280.255286.25546.7092154.233.1794462.9728157.532inf
970000000459280.284288.28446.714154.2463.1797762.9792158.649inf
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
104264281.101289.10146.8502154.6963.1550462.9375159.098inf
105264281.112289.11246.8521154.7023.1551662.9401159.105inf
1060000001644281.164287.16446.8607154.7313.1912863.1871158.033inf
1070000001644281.164287.16446.8607154.7313.1912863.1871158.033inf
1080000001644281.166287.16646.8611154.7323.191363.1876158.034inf
1097519281.337287.33746.8895154.8263.1576962.9904158.128inf
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
1270000002045330.002332.00247.1432172.5113.3980271.7937173.557inf
128319330.006338.00647.1437172.5132.8897268.0194176.695inf
1295543330.007334.00747.1438172.5142.7379666.8074174.605inf
1305810330.008334.00847.144172.5143.3626271.5444174.605inf
1310000002734330.008336.00847.144172.5142.1670561.7978175.651inf
132319330.009338.00947.1441172.5152.8897468.02176.697inf
133318330.009338.00947.1442172.5152.1670761.7981176.697inf
1340000003408330.009336.00947.1441172.5152.1670661.7979175.651inf
135319330.011338.01147.1445172.5162.8897768.0205176.698inf
1360000000302330.012336.01247.1445172.5162.4581964.4502175.653inf
1378079330.012338.01247.1445172.5163.5452372.8173176.698inf
1388079330.012338.01247.1445172.5163.5452372.8173176.698inf
1390000001903330.013336.01347.1447172.5172.458264.4505175.654inf
140318330.014338.01447.1449172.5182.167161.799176.7inf
141319330.016338.01647.1452172.5192.8898168.0215176.701inf
1420000001629330.029338.02947.147172.5253.2951571.0657176.707inf
1430000001629330.029338.02947.147172.5253.2951571.0657176.707inf
1440000001629330.033338.03347.1475172.5273.2951971.0665176.709inf
1450000001629330.033338.03347.1475172.5273.2951971.0665176.709inf
1460000003292330.034338.03447.1477172.5283.295271.0667176.71inf
1470000001629330.035338.03547.1479172.5293.2952171.067176.711inf
1480000003292330.035338.03547.1478172.5283.295271.0668176.71inf
1490000003292330.036338.03647.148172.5293.2952271.0672176.711inf
1500000003292330.036338.03647.148172.5293.2952271.0671176.711inf
1510000003292330.038338.03847.1482172.533.2952371.0675176.712inf
1525829330.076338.07647.1537172.552.1391961.5402176.732inf
1530000001622330.079336.07947.1542172.5523.3633571.5599175.688inf
1545481330.098336.09847.1568172.5613.1690270.1568175.698inf
1550000000640330.236338.23647.1766172.6343.2321670.6395176.816inf
156370330.241336.24147.1772172.6363.2024370.4228175.772inf
157370330.271336.27147.1816172.6523.2027270.4294175.789inf
1580000003448330.363338.36347.1947172.73.233470.6666176.882inf
1590000003410330.393340.39347.1989172.7153.2336970.6729177.943inf
1600000003410330.397340.39747.1995172.7173.2337370.6737177.945inf
1610000003410330.398340.39847.1997172.7183.2337470.674177.946inf
162456330.656334.65647.2366172.8533.3027971.2106174.944inf
1630000001651330.72332.7247.2457172.8873.4405572.1965173.932inf
1645518330.741336.74147.2488172.8983.2384370.7572176.034inf
1653479330.797340.79747.2567172.9273.1184369.88178.154inf
1663479330.797340.79747.2567172.9273.1184369.88178.154inf
1673479330.798340.79847.2569172.9273.1184469.8803178.155inf
1683479330.798340.79847.2569172.9273.1184469.8803178.155inf
1693479330.798340.79847.2569172.9273.1184469.8803178.155inf
1703479330.8340.847.2571172.9283.1184669.8806178.156inf
1713479330.8340.847.2571172.9283.1184669.8806178.156inf
172363330.8338.847.2571172.9283.2078570.5421177.11inf
173363330.851338.85147.2645172.9553.2083570.553177.137inf
174363330.852338.85247.2646172.9563.2083670.5532177.138inf
175364331.107339.10747.3011173.0893.2108370.6076177.271inf
1762954331.112337.11247.3017173.0913.2420670.8365176.228inf
1772954331.114337.11447.3019173.0923.2420870.8368176.229inf
178365331.115341.11547.3021173.0933.210970.6092178.32inf
179364331.124339.12447.3034173.0983.2109970.6112177.28inf
180364331.125339.12547.3036173.0983.21170.6114177.28inf
1810000001716331.218337.21847.3169173.1473.243170.8592176.283inf
182365331.225341.22547.3179173.1513.2119870.6328178.378inf
183365331.225341.22547.3179173.1513.2119770.6328178.378inf
184365331.227341.22747.3181173.1513.2119970.6331178.379inf
185365331.227341.22747.3181173.1513.2119970.6331178.379inf
186365331.227341.22747.3181173.1513.2119970.6331178.379inf
187365331.228341.22847.3183173.1523.21270.6333178.38inf
188365331.228341.22847.3183173.1523.21270.6334178.38inf
189365331.228341.22847.3183173.1523.21270.6334178.38inf
190365331.229341.22947.3184173.1523.2120170.6335178.38inf
191365331.229341.22947.3185173.1533.2120170.6336178.38inf
192365331.229341.22947.3184173.1533.2120170.6335178.38inf
193365331.23341.2347.3186173.1533.2120270.6338178.381inf
194365331.231341.23147.3187173.1543.2120370.634178.381inf
195365331.233341.23347.319173.1553.2120570.6344178.382inf
196365331.233341.23347.3191173.1553.2120570.6345178.383inf
1970000002496331.391339.39147.3416173.2373.3087571.3589177.419inf
1980000002496331.393339.39347.3419173.2383.3087771.3594177.421inf
1990000002496331.396339.39647.3423173.243.308871.3601177.422inf
2000000002496331.396339.39647.3422173.243.3087971.3599177.422inf

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)
Send an email notice when De novo finished
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