Protein sequence
Chain A:
PDISAKDLRNIMXDHLPGFGTAFHQLVQVICKLGKDNSSLDVIHAEFQASLAEGDSPQCALIQITKRIPIFQDAAPPVIHIRSRGDIPKACQKSLRPVPPSPKIDRGWVCIFQLQDGKTLGLKI

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
1315-50.6052-46.6052-8.4342-27.8491-0.51039-10.9336-25.6478-8.4342
2315-48.5675-44.5675-8.09458-26.7277-0.489838-10.4934-24.5264-8.09458
3365-47.996-37.996-6.85658-25.0903-0.465429-10.235-19.8627-5.33289
4263-46.5911-40.5911-7.76518-25.6401-0.522931-10.4316-22.3381-5.17679
5856-45.8404-39.8404-5.09338-22.0378-0.375249-9.23859-19.1533-4.58404
6489-45.5746-41.5746-4.55746-21.1539-0.334753-8.85911-19.2972-4.55746
70000000169-45.2385-37.2385-4.52385-20.9979-0.32978-8.77163-17.2846-4.52385
83486-44.947-38.947-8.98941-26.2852-0.598735-10.6548-22.7764-5.61838
9364-44.8042-36.8042-6.4006-23.4217-0.434477-9.55435-19.2397-4.97824
100000002683-44.6533-42.6533-6.37905-23.3429-0.47449-9.81699-22.2974-6.37905
1148-44.5022-40.5022-7.41703-24.4905-0.50511-10.0011-22.2892-6.35746
127963-44.22-34.22-5.5275-22.11-0.374466-9.01329-17.11-4.422
13319-43.9198-35.9198-6.27425-22.9594-0.384586-9.05256-18.7773-6.27425
140000003512-43.508-43.508-4.83422-20.9165-0.3714-8.89187-20.9165-4.83422
15455-43.4316-39.4316-3.94833-19.5288-0.293069-8.20718-17.7302-3.94833
1644-43.0648-35.0648-5.3831-21.5324-0.364425-8.77575-17.5324-5.3831
170000002317-42.638-32.638-3.87618-19.1719-0.278356-7.9689-14.6755-3.55317
18192-42.4284-24.4284-4.24284-19.6935-0.278866-7.94761-11.3387-3.5357
190000000192-42.2216-38.2216-4.69128-20.298-0.351425-8.55658-18.375-4.69128
20314-42.1698-32.1698-5.27122-21.0849-0.288321-8.00374-16.0849-5.27122
21491-42.036-36.036-3.82145-18.9012-0.276291-7.87414-16.2034-3.82145
222872-41.9652-27.9652-5.24565-20.9826-0.343639-8.4585-13.9826-4.6628
23297-41.5414-31.5414-4.61571-19.971-0.319058-8.19617-15.1635-4.61571
24589-41.3772-37.3772-4.13772-19.2056-0.293106-7.94661-17.3489-4.13772
25314-41.0557-31.0557-5.13196-20.5279-0.280704-7.79229-15.5279-5.13196
267562-41.0228-41.0228-4.10228-19.0411-0.31274-8.0738-19.0411-3.72934
270000004843-40.6536-26.6536-4.51707-19.5442-0.298603-7.90249-12.8137-4.51707
283580-40.1087-36.1087-4.45652-19.2822-0.323108-8.04034-17.3592-4.01087
296270-39.9108-35.9108-4.43453-19.1871-0.324188-8.02279-17.2641-3.62825
30691-39.1332-27.1332-4.34813-18.8133-0.294-7.66442-13.0443-3.2611
312582-38.1447-28.1447-4.76809-19.0724-0.253804-7.17446-14.0724-4.76809
320000004841-38.0373-20.0373-3.80373-17.6553-0.250005-7.12508-9.30049-3.45794
33591-36.7882-32.7882-3.34438-16.5416-0.237046-6.84568-14.743-3.34438
347469-36.5825-30.5825-3.65825-16.9801-0.264864-7.07712-14.1951-3.04854
35270-36.5788-26.5788-3.65788-16.9784-0.248595-6.92868-12.3368-2.81376
36296-35.7281-33.7281-3.24801-16.0649-0.225944-6.60705-15.1657-2.74832
37672-35.447-25.447-3.93856-17.0411-0.268286-6.95962-12.2336-3.22245
386097-34.5356-26.5356-3.45356-16.03-0.253513-6.7119-12.3167-3.45356
390000001598-33.803-25.803-2.81692-14.7648-0.20587-6.17307-11.2705-2.81692
40496-33.2962-27.2962-2.77468-14.5435-0.202783-6.08052-11.9227-2.77468
410000002208-33.2543-25.2543-2.77119-14.5252-0.201261-6.06017-11.0308-2.77119
420000000507-33.2325-25.2325-3.02113-14.9428-0.219786-6.23794-11.3456-2.76937
43590-32.062-28.062-2.91473-14.4165-0.206593-5.96622-12.6179-2.91473
440000002780-32.0187-30.0187-2.66823-13.9855-0.197478-5.87186-13.1119-2.46298
452476-31.1476-15.1476-2.8316-14.0053-0.19447-5.73545-6.81101-2.59563
46134-30.6567-28.6567-2.78697-13.7846-0.20409-5.7671-12.8853-2.78697
470000001672-29.8518-29.8518-2.7138-13.4227-0.196099-5.59078-13.4227-2.7138
480000001734-28.6364-28.6364-2.60331-12.8762-0.195954-5.43663-12.8762-2.60331
492019-27.9506-11.9506-2.32922-12.2086-0.16418-5.04314-5.21992-2.32922
500000001570-27.7643-23.7643-2.52403-12.4841-0.184834-5.22298-10.6855-2.31369
51415-27.4839-25.4839-2.29033-12.0047-0.169411-5.03926-11.1311-2.11415
520000002064-27.323-17.323-2.48391-12.2856-0.177141-5.09478-7.78918-2.48391
53181-26.9994-26.9994-2.69994-12.532-0.199788-5.26129-12.532-2.69994
540000004120-24.7902-12.7902-2.06585-10.8281-0.140754-4.42257-5.58665-1.90694
55414-24.2305-22.2305-2.0192-10.5836-0.149357-4.44273-9.71005-1.86388
56198-23.4889-11.4889-1.80684-9.9896-0.128212-4.13572-4.88611-1.67778
57664-22.4581-10.4581-1.87151-9.80948-0.127513-4.00652-4.568-1.60415
582722-21.4997-13.4997-1.79164-9.39086-0.13012-3.91805-5.89654-1.65382
590000003391-19.3309-15.3309-1.75735-8.69203-0.128691-3.6365-6.89345-1.75735
600000000672-18.4849-18.4849-1.68044-8.31163-0.121429-3.46193-8.31163-1.68044
61155-18.4366-4.43657-1.53638-8.05291-0.105892-3.30172-1.93785-1.3169
620000007192-17.9532-15.9532-1.38102-7.63534-0.101912-3.20261-6.78476-1.38102
63204-17.7085-13.7085-1.36219-7.53124-0.0994087-3.14723-5.83008-1.26489
64373-16.7651-2.76509-1.39709-7.32283-0.0951837-2.99083-1.20776-1.19751
65458-14.6415-14.6415-1.04582-6.07497-0.0786512-2.56425-6.07497-1.04582
660000000610-14.1906-14.1906-1.01361-5.88787-0.0762288-2.48527-5.88787-1.01361
672389-13.2021-9.20212-1.01555-5.61473-0.0741117-2.34634-3.91357-1.01555
680000004121-11.92940.0705547-0.91765-5.07348-0.0614477-2.060230.0300062-0.795296
69758-9.11351-9.11351-0.650965-3.78132-0.0479285-1.58485-3.78132-0.650965
700000001028-8.613625.38638-0.615259-3.57391-0.0436823-1.479882.23488-0.538351
710000003423-5.78322-3.78322-0.385548-2.34498-0.0285837-0.985112-1.53402-0.385548
720000004581-5.600146.39986-0.466678-2.44609-0.0310849-0.9915532.7954-0.43078
731882-4.97495-4.97495-0.355354-2.06417-0.0261506-0.865007-2.06417-0.331663
740000003824-4.85238-2.85238-0.323492-1.96754-0.0240029-0.826782-1.15658-0.323492
7576012.769576.769570.1978261.149130.01441250.4799412.808780.184638
764493.176773.176770.2269121.318090.01653160.5505061.318090.226912
7700000028033.607925.607920.2405281.462940.01811190.6177692.27390.240528
7800000048464.6482724.64830.332021.928630.02275670.78927910.22690.273428
795148.0672312.06720.5378153.27110.03950341.369924.893020.537815
8072711.420517.42050.815754.738520.06267772.014477.2280.81575
81000000059111.707421.70740.7804944.747120.05621871.975158.801930.780494
82801215.037425.03741.07416.23920.07588112.5792410.38831.0741
8332317.147627.14761.143186.953020.08234242.8929711.00781.14318
84000000079717.456317.45631.091026.927530.08384232.945256.927531.09102
85744118.95430.9541.26367.685470.0946633.2398712.55121.2636
8665419.096727.09671.273117.743320.09170163.2217910.98721.27311
875719.26825.2681.284537.81280.09163733.2402810.24571.28453
8872821.068133.06811.404548.542690.1052223.6012413.40851.40454
89000000386421.102823.10281.318928.374650.0976153.516139.168351.31892
9065924.565232.56521.7546510.19240.1252074.2275613.51171.75465
91299324.782930.78291.548939.835090.1146164.1290412.21621.54893
92000000304925.121325.12131.7943810.42320.1280424.3232610.42321.79438
93759925.751329.75131.7167510.44160.1248914.3588912.06351.71675
94000000376928.749728.74971.9166511.65750.1406944.8810711.65751.91665
9532330.22940.2292.0152712.25730.1451595.0999216.31212.01527
9620110407215340f_ddd33.089735.08972.2059813.41720.1619335.617914.22822.20598
978833.825645.82561.879212.90690.1407965.4411817.48571.8792
98000000106734.032236.03222.1270113.50570.1558785.6518114.29942.12701
9972634.154154.15412.0090713.28290.1470465.5562321.06112.00907
10069935.288847.28882.2055514.00440.1573655.8084618.76662.07581
101000000414235.834445.83442.1079113.93640.1467395.73317.82551.9908
102768436.571136.57112.1512414.22290.1602345.9842614.22292.15124
103000000245136.690636.69062.1582714.26940.1666066.0757514.26942.15827
104750236.825938.82592.0458814.05170.1483065.8589714.81482.04588
10521337.404937.40492.337814.84410.1697586.1929214.84412.3378
10657238.091842.09182.0048314.27510.152196.0443515.77422.00483
10721438.192338.19232.3870215.15660.1733326.3232915.15662.38702
108772938.578648.57862.5719115.64290.1852916.5090219.69772.57191
10921638.67342.6732.4170615.34740.1739226.3834716.93482.27488
11065539.8247.822.6546616.14620.1912146.7180119.392.65466
11172940.709640.70962.5443516.15560.18826.7816916.15562.54435
112611442.548168.54812.6592516.88520.1863176.9609827.20332.50283
11360443.130447.13042.6956517.11630.1976647.1641518.70372.53708
114240443.507249.50722.4170716.60110.1795876.979118.89052.41707
115651445.247851.24782.6616317.59740.1965147.3823719.93082.66163
116000000725245.809349.80932.6946617.81570.1938267.4092319.37142.54496
117790346.705580.70552.3352717.20640.1641857.1016129.73222.22407
118659647.849575.84952.658318.2580.1880887.5515928.9422.6583
11956148.522686.52262.2055717.31690.1552627.150230.87842.10968
12020110411214430f_ddd48.996850.99682.7220418.69580.1973217.7953619.45892.57878
121188449.824755.82472.6223518.67210.1959837.8650720.92072.62235
12215350.322452.32243.1451519.97050.2283838.3316120.76423.14515
123784451.31653.3163.2072520.36480.2328938.4961221.15853.20725
12416451.819953.81993.2387420.56470.2330478.5535321.35843.23874
125665852.293256.29323.2683220.75260.2363098.645522.343.26832
126234153.668553.66853.1569720.87230.2290338.7052120.87233.15697
127186853.81755.8172.9898320.5350.2221828.6334221.29822.98983
128206854.143260.14323.184921.05690.2372258.8596423.39043.1849
12916654.208456.20843.1887321.08220.2313378.7927821.86013.18873
130000000473455.831263.83123.2841921.71340.2304878.956424.82473.28419
13178359.215965.21593.4832923.02970.2505529.5776325.36323.28977
13218259.829869.82983.1489422.42160.2238699.2884426.16922.99149
133000000516560.913176.91313.2059522.82760.2237419.3984428.82373.20595
13477863.51271.5123.175623.3980.235039.8237726.34523.02438
135000000064363.548169.54813.3446423.8150.24996310.031426.06363.34464
13642064.839964.83993.6022224.7410.2675410.399824.7413.60222
13772465.617865.61783.8598725.51950.28245810.674125.51953.85987
138000000283565.644173.64413.2822124.18350.24291910.153527.13073.12591
13934368.298384.29833.4149225.16130.2410310.398331.05583.2523
140798069.76977.7693.4884525.70310.25818410.791628.65033.48845
14172371.480171.48014.2047127.79940.31038611.661627.79944.20471
14278472.81476.8144.0452227.78370.28855311.522629.314.04522
143000000756572.855880.85584.0475527.79970.28881511.530530.85234.04755
14432673.906381.90633.6953227.22730.27349411.431530.17453.51935
14563273.97275.9724.1095628.22560.29790211.768928.98884.10956
14653875.279983.27993.76427.73340.27857711.64430.68063.764
147000000365575.384983.38493.5897627.3240.26520111.465230.22373.58976
148000000757275.639889.63984.2022128.8620.29985111.971134.2044.20221
14932575.762587.76253.7881327.91120.28880211.83532.3323.78813
150000000572576.123286.12323.8061628.0440.27851111.729831.72813.80616
15121578.184482.18444.3435829.83290.31486612.439131.35924.11497
152000000080779.466387.46633.7841128.80340.27955912.085931.70313.78411
153754280.912988.91293.8529929.32770.28260212.276432.22743.85299
15432581.611593.61154.0805830.06590.31109812.748734.48684.08058
15541882.6671112.6673.3066928.27180.23997911.792738.53163.30669
156000000248582.670484.67044.3510730.98120.33035113.118731.73074.35107
157615482.752590.75254.1376230.48630.30396212.768133.43354.13762
158000000725684.094786.09474.9467532.70540.35581813.601533.48324.94675
15957684.6586.654.7027832.30.33815913.431533.06324.45526
16016585.11687.1165.0068233.10250.36013913.766733.88045.00682
16156285.6156115.6163.8916230.55470.28120912.726641.26123.89162
162000000270887.226795.22674.3613332.13460.32278713.491835.08184.36133
163501688.058198.05814.1932431.91750.30764813.361835.54214.19324
164000000076988.2956118.2964.2045532.00360.29576213.211142.87754.20455
16533988.777794.77774.4388832.7060.32847513.73134.91644.43888
16630690.298996.29894.5149433.26640.33410413.966335.47684.51494
167285190.4025130.4023.7667731.34080.26702412.970945.2083.76677
168272791.4168103.4174.3531833.13490.31494613.806937.48444.15531
16977491.4344105.4344.8123434.26560.35664814.39339.51224.81234
170000000327291.9304101.934.1786532.80840.30617313.728736.37723.99697
171000000148293.1217103.1224.4343733.75290.32533914.130137.37754.2328
172797096.0077100.0084.3639934.26350.31957414.334935.6914.36399
173000000277196.0362102.0364.8018135.380.35533214.853737.59044.80181
1745396.141100.1414.8070535.41860.34788114.759936.89224.80705
1752796.1965104.1974.5807934.86740.33841514.630437.76714.58079
17641696.7251130.7253.8690133.07950.27754113.744744.70743.86901
17757397.4717103.4724.6415135.32960.34165914.806437.50444.64151
178000000572397.6473103.6474.6498735.39320.34222314.832337.5684.64987
179000000194297.7019115.7024.6524735.41310.33087214.67241.93734.441
180000000256198.0375104.0374.9018736.11730.36273615.163238.32774.90187
181305101.115107.1155.0557337.2510.37412215.639239.46144.81498
1824653101.324111.3244.8249636.7260.35399615.374840.35064.82496
1830000000684103.37107.374.4943336.34820.32663715.168837.75484.49433
1842351103.87115.874.7213637.06940.34140115.443641.3524.32791
1850000001264104.613106.6134.9815937.91820.36802515.910538.64314.98159
186622106.221116.2215.0581738.50110.3685116.080242.12575.05817
1870000002567106.983118.9834.8628738.18040.35397915.941742.4634.65144
1880000003576107.328111.3285.3663839.53980.40003116.640741.01345.36638
189782107.39109.395.652140.2450.40630316.733740.99465.3695
1900000004340107.562123.5625.12238.98690.36060316.098444.78635.122
191245108.992114.9924.5413437.78540.33389315.829539.86554.35968
1926215113.804119.8045.172940.61460.37628616.954242.75595.1729
193419117.262147.2624.6904740.10290.3424116.760550.36284.69047
194644117.537119.5376.1861544.04770.44811118.361644.79726.18615
1950000005522119.073119.0735.9536643.86690.44882518.531143.86695.95366
196668119.729123.7295.9864444.10850.44789218.586245.58215.98644
197217123.792137.7925.3822443.52930.38889818.130348.45225.15798
1980000002228124.844134.8445.6747244.55460.41579118.643948.12355.67472
1990000005687125.39151.395.4517344.09130.37724418.101553.23375.45173
2006634127.41133.415.7913845.47060.42695319.066247.61195.79138

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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