Protein sequence
Chain A:
LGGXMLGSAMSRPIIHFGSDXEDRXXRENMHRXPNQVXXRPVDEXSNQNNFVHDCVNITIKQHTVTTTTKGENFTETDVKMMERVVEQMCITQXERESQAXXQR

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
1856-48.8918-42.8918-5.43242-23.5047-0.400228-9.85356-20.6202-4.88918
20000005588-46.5561-42.5561-5.81951-23.2781-0.422822-9.71338-21.2781-4.65561
35147-46.4616-34.4616-5.1624-22.3364-0.346501-9.07745-16.5674-4.22378
40000002894-43.7498-37.7498-4.86109-21.0327-0.346923-8.72426-18.1482-4.37498
50000005786-43.011-37.011-7.1685-23.6699-0.487952-9.66449-20.3679-6.14443
60000005111-42.8663-40.8663-4.28663-19.8968-0.314666-8.33095-18.9685-4.28663
72385-42.4643-34.4643-3.86039-19.0938-0.275531-7.92026-15.4967-3.26648
80000004730-42.018-42.018-4.2018-19.503-0.310922-8.18793-19.503-3.5015
93172-41.7653-39.7653-5.96648-21.8332-0.434684-9.11875-20.7876-5.96648
100000005153-41.2592-29.2592-3.75083-18.552-0.254466-7.56642-13.1562-3.43826
114352-40.8097-36.8097-8.16195-23.8657-0.55059-9.7152-21.5265-6.80162
120000000507-40.5527-32.5527-3.68661-18.2343-0.268199-7.612-14.6371-3.11944
130000000507-40.5446-32.5446-3.68587-18.2307-0.268145-7.61048-14.6335-3.11882
147440-40.0713-36.0713-3.33927-17.5027-0.247079-7.34797-15.7556-3.33927
157440-39.9852-35.9852-3.3321-17.4651-0.246548-7.33219-15.718-3.3321
162971-39.471-31.471-3.28925-17.2405-0.240389-7.20815-13.7462-3.03623
170000000525-38.5459-30.5459-3.21216-16.8365-0.233286-7.0245-13.3421-2.96507
183209-38.3626-28.3626-3.19688-16.7564-0.225506-6.92348-12.3885-2.74018
195360-36.5909-34.5909-3.32645-16.4529-0.240502-6.85417-15.5536-3.32645
200000000685-36.3894-34.3894-3.63894-16.8904-0.267121-7.07216-15.9621-3.63894
218076-36.0745-22.0745-3.60745-16.7443-0.240356-6.78815-10.2461-3.00621
220000001707-35.9456-27.9456-3.26778-16.1627-0.237729-6.74722-12.5656-2.99547
238076-35.6766-21.6766-3.56766-16.5596-0.237705-6.71329-10.0614-2.54833
240000000385-35.5524-33.5524-3.55524-16.5019-0.260977-6.90949-15.5736-3.55524
250000002064-35.235-25.235-3.20318-15.8432-0.228437-6.57009-11.3468-3.20318
262722-34.8434-26.8434-2.90362-15.2193-0.210878-6.34976-11.7249-2.68026
272722-34.7298-26.7298-2.89415-15.1696-0.21019-6.32905-11.6753-2.67152
280000001486-34.6155-26.6155-2.88462-15.1197-0.209499-6.30823-11.6254-2.88462
292972-34.0679-26.0679-2.62061-14.4888-0.191154-6.05376-11.0864-2.62061
300000002794-33.6131-23.6131-2.58562-14.2953-0.182537-5.90821-10.0424-2.24087
310000002699-32.9989-30.9989-2.74991-14.4136-0.203471-6.0511-13.54-2.74991
322972-32.5988-24.5988-2.5076-13.864-0.182911-5.79271-10.4616-2.5076
330000003804-32.0392-22.0392-2.28851-13.2935-0.164962-5.53242-9.14434-2.13594
340000003245-31.9969-25.9969-2.66641-13.9759-0.19487-5.84324-11.3552-2.4613
350000005132-30.4031-24.4031-2.3387-12.9301-0.170591-5.40253-10.3784-2.3387
360000000220-29.6329-19.6329-2.6939-13.3243-0.192117-5.5255-8.82783-2.6939
376678-29.4172-25.4172-2.94172-13.6543-0.208323-5.64911-11.7976-2.94172
384413-29.1733-23.1733-2.4311-12.7426-0.177673-5.32759-10.1218-2.2441
395726-29.035-25.035-2.63955-13.0554-0.187038-5.40246-11.2569-2.63955
402082-28.9677-20.9677-2.41397-12.6528-0.168286-5.20744-9.15847-2.22828
416115-27.5316-21.5316-1.96654-11.4232-0.14324-4.77063-8.93373-1.96654
425723-25.773-19.773-1.98254-10.961-0.144612-4.57978-8.40927-1.98254
430000005123-25.5795-17.5795-2.32541-11.5017-0.115762-4.23107-7.90453-2.32541
44323-23.5944-13.5944-1.57296-9.56704-0.113299-3.98059-5.51224-1.57296
450000005113-23.2624-15.2624-1.6616-9.65187-0.119772-4.01687-6.33256-1.6616
466115-22.9682-16.9682-1.64058-9.52981-0.119498-3.97989-7.04033-1.64058
470000000477-21.9171-11.9171-1.99246-9.85489-0.142094-4.08677-5.35844-1.99246
482931-21.3537-9.35371-1.52526-8.85994-0.107755-3.66264-3.88098-1.52526
490000005141-18.5194-16.5194-1.68358-8.32715-0.120066-3.45322-7.42786-1.68358
500000001411-17.1416-13.1416-1.55833-7.70764-0.111133-3.19632-5.90907-1.42847
510000005137-16.9086-8.90856-1.12724-6.85609-0.0808094-2.84812-3.61224-1.12724
520000006835-15.6051-15.6051-1.56051-7.24323-0.114551-3.0328-7.24323-1.56051
530000000851-15.2337-5.23365-1.17182-6.47872-0.0845591-2.69726-2.22582-1.01558
540000000195-13.7321-9.73209-1.24837-6.17456-0.0890284-2.56055-4.37598-1.24837
555649-12.9159-4.91592-0.993533-5.49302-0.072053-2.2907-2.09069-0.993533
560000001376-12.1086-4.10861-0.931431-5.14967-0.0675493-2.14752-1.74735-0.931431
570000003589-11.0105-11.0105-1.10105-5.1106-0.0808238-2.13985-5.1106-1.10105
580000001677-10.1822-10.1822-1.01822-4.72614-0.0747436-1.97887-4.72614-1.01822
590000002176-7.44133-7.44133-0.744133-3.45396-0.0546241-1.4462-3.45396-0.744133
602723-4.8935-2.8935-0.349536-2.03038-0.0255904-0.849386-1.20055-0.349536
6100000051171.4791613.47920.09861040.5997690.007001730.2483585.465530.0986104
6200000006721.849211.849210.168110.8314890.01214770.3463290.8314890.16811
6300000038363.2705811.27060.2515831.390950.01824530.5800524.793270.251583
6400000013733.4465815.44660.2651221.46580.01793540.5972596.569280.229772
6500000028496.5229218.52290.5017632.774140.03394421.130367.877620.465923
6600000051086.737976.737970.6125433.029690.04426241.261923.029690.612543
6700000005916.7890516.78910.4526032.752830.03260081.145386.807630.452603
6820110407174557f_ddd10.446422.44640.8035664.442730.05436111.810259.546220.696424
69000000502013.992921.99291.076375.951030.07806082.48179.353351.07637
70000000510320.50622.5061.281638.137810.0966383.437988.931511.28163
71000000458120.890132.89011.740849.124590.1159563.6987714.36611.60693
72207727.045731.04571.6903510.73310.1195544.4386712.32051.69035
73000000511643.380843.38082.711317.21570.2072867.306717.21572.55181
74611444.850870.85082.8031817.79910.1964017.3377328.11722.80318
75611446.330172.33012.8956318.38610.2028797.5797428.70422.7253
76000000510253.47457.4743.1455320.79660.2343368.7506622.35233.14553
77000000513557.603765.60373.6002322.860.242819.3051326.03483.38845
78000000352258.61958.6193.6636923.2630.2709439.7645323.2633.66369
79000000502959.500865.50083.718823.61290.2700399.8512325.9943.7188
80000000513867.265581.26553.5402925.20820.25937410.54830.45483.54029
81000000552268.833968.83393.4416925.35860.25945710.712525.35863.44169
82000000032170.199686.19963.6947226.30770.25973510.857632.30383.69472
8385571.33881.3383.9632227.22050.29939711.50731.03633.96322
8485573.609683.60964.0894228.08730.30893111.873431.9034.08942
85000000516476.445686.44563.8222828.16280.28176911.808631.84683.82228
86000000003278.2096110.213.9104828.81270.27689511.920140.60163.91048
87000000308080.035896.03584.2124129.99390.29612812.378935.994.21241
88000000516582.424598.42454.3381330.88910.30275512.717536.88524.12123
89382182.9454112.9454.6080831.64960.3234813.05643.09674.60808
90000000512083.1709101.1714.3774231.16880.31227812.926937.91444.15854
91492784.5084114.5084.2254231.13320.30134712.910942.18534.22542
92000000516286.226896.22684.1060431.25380.30219813.097634.87843.9194
93212788.628798.62874.4314432.65110.32667413.690636.33514.22042
94653990.81190.8114.3243332.91540.3299213.960332.91544.32433
950000001167100.253132.2535.0126736.93370.3549415.279848.72265.01267
960000005154110.254124.2545.5126840.61780.37721916.613445.77545.25017
970000002227110.47128.475.2604940.04110.3728216.570346.56535.02137
9820110407171703f_ddd113.445131.4455.4021541.11930.3828617.016547.64365.1566
990000005185118.663118.6635.650643.01040.42481818.152843.01045.6506
1000000001266125.039133.0395.6835844.62420.41377818.633147.47935.68358
1010000000191125.239137.2395.9637545.3940.43146818.915149.74355.69267
1020000005177126.651130.6516.03145.90590.45016819.328547.35586.031
1030000001489129.293149.2936.4646747.63210.46452319.802555.00026.46467
1040000005129130.088144.0885.4203545.09910.39613718.855649.95265.42035
1050000001266134.377142.3776.1080547.95690.44468120.024750.8126.10805
1060000005028134.579154.5795.8512547.32240.41766119.630254.35515.85125
10720110407172028f_ddd135.829155.8295.9056147.76210.41622419.72954.79485.90561
1080000005131138.411166.4115.3234846.72090.38617119.485356.17245.32348
1090000005101140.777152.7776.3989850.24110.46579620.977554.52376.39898
1100000005577146.192158.1926.9615352.98880.50365622.079757.33836.96153
1110000005148146.284180.2845.8513750.02850.40378320.520261.65635.62631
1120000005180147.885151.8856.7220652.77770.50068122.20654.20526.72206
1130000003308148.934168.9346.4753852.37020.45638221.632459.40286.47538
1140000002567149.137161.1376.7789453.22430.49345422.223157.50696.77894
1150000005130151.234177.2346.0493751.72130.44166521.617160.61326.04937
1160000001045153.967163.9676.9985154.94820.49292822.692458.51716.99851
1170000005167155.777159.7777.0807755.59410.53102423.444457.02167.08077
1180000005142156.632168.6326.2652853.56740.45480722.345857.67136.26528
119611157.478167.4786.8468855.37470.50250923.184358.8916.84688
1200000005098157.837177.8376.8624855.50080.47504422.788662.53356.86248
1210000005121159.695169.6956.6539555.36310.48929723.194558.82996.65395
1220000002163160.812182.8126.4324654.99680.4538822.726162.52075.95599
1230000005140162.018174.0186.4807155.40930.47044623.114259.51336.48071
1240000005126162.392166.3926.4956955.53740.4771223.258756.90546.49569
1254866164.504174.5046.8543557.03050.50403423.89360.49736.85435
1260000005139164.714176.7146.5885856.33160.47827623.498960.43556.58858
1270000005136165.489179.4896.3649755.86140.42295422.626160.58716.36497
12820110407174744f_ddd168.068192.0686.4641656.73190.46902623.662264.83326.46416
1290000005114170.838176.8387.1182559.22620.52669324.864361.30637.11825
130611173.93183.937.5621561.15950.55500525.606464.67587.56215
1310000005166178.93188.937.7795862.9180.57096326.342666.43437.77958
1320000000575179.165201.1657.1665861.27340.5056825.319868.79737.16658
1330000000549180.738202.7387.2295361.81160.51012225.542269.33557.22953
1347993186.229202.2297.4491863.68960.51970626.219169.16157.44918
1350000000842190.867242.8676.5816262.12480.4669325.71879.05016.58162
1360000000425190.967212.9677.6386965.30990.53899326.987872.83387.63869
1370000005119191.512203.5127.3658464.64550.53734827.011568.69617.36584
1380000005125192.227206.2277.119564.07550.51340126.670368.74226.86523
1390000005115195.5203.57.5192465.99170.55165927.626268.69217.51924
1400000003812195.704205.7048.5088868.81630.62248528.781372.33268.50888
1417993202.471218.4718.0988469.24410.56503128.505874.7167.78735
14220110407171758f_ddd206.051228.0518.2420470.46840.58156629.119477.99237.92504
1430000000521210.29232.298.4115871.9180.59352929.718479.44198.41158
1440000006597218.567236.5678.0950872.85570.56279329.957578.85577.80597
1450000000238231.148251.1488.2552876.12090.57157731.257382.70727.70493
1460000005155238.194258.1948.5069578.44150.5861432.157985.02788.2136
1476679241.63251.638.3320578.64730.60351632.784181.90228.33205
1481629241.714259.7148.9523680.57120.62239333.130186.57128.95236
1492071242.344260.3448.9757180.78140.62401733.216586.78148.3567
1500000005065242.982264.9828.6779380.0180.62229733.244187.2638.67793
1510000000238248.846268.8468.8873481.94910.61533933.650588.53548.88734
1520000005122251.98267.988.9992982.98130.49879131.638688.25048.99929
1531375256.914280.9148.0285680.92280.5717133.541688.48248.02856
1545771261.998281.9989.0344285.27710.62320634.973891.78689.03442
1552071265.482283.4829.8326688.49390.68359436.387894.49399.48149
1560000005088266.407292.4079.1864386.71190.63674535.619395.17468.88022
1570000005068284.813288.81310.171993.79370.74090639.170695.11110.1719
15820110407172932f_ddd290.568310.5688.805190.58930.62839737.57696.82468.54612
1590000006934291.278313.2789.1024591.74690.64963838.056598.67658.56701
1600000001786293.439315.4399.1699792.42750.65445738.338899.3578.89209
1610000001524297.663345.6638.754891.88240.6297338.2122106.6998.7548
1620000005056299.476307.47610.695698.62250.77498641.1155101.25710.6956
1632293304.385336.3858.9525193.95740.62842838.7586103.8358.95251
1640000007390305.534319.53410.184598.32980.73321240.9056102.83510.1845
1650000005038310.888318.88810.7203101.190.77633842.178103.79410.7203
1660000002623313.748327.74810.4583100.9730.75292442.0053105.47910.4583
1670000005057314.039322.03911.2157103.4180.81267243.1149106.05311.2157
1680000002623314.053328.05310.4684101.0720.75365742.0462105.57710.4684
1690000001463314.652336.6529.8328899.10930.70176941.1104106.0399.53492
1700000005062317.268323.26810.9403103.2670.79235543.0452105.2210.9403
1710000004561317.575339.5759.92421100.030.70828741.4923106.9599.92421
1720000001292321.937345.9379.75565100.3690.69327641.5734107.8519.75565
1730000000693322.225346.2259.76439100.4590.69389641.6106107.9419.76439
1740000005096323.949349.9499.81664100.9960.69609941.8031109.1029.81664
17520110407162717f_ddd327.203351.2039.91523102.0110.70461642.2534109.4939.62361
1760000002369328.347352.3479.94991102.3670.70708142.4012109.859.65727
1770000001632330.571350.57110.0173103.0610.7149142.7491109.29610.0173
1780000000077332.559356.55910.0775103.6810.71615142.9451111.1639.78115
1790000005060336.09346.0911.203108.1640.80702845.0056111.38211.203
1800000005184336.434360.4349.89513103.850.70331743.018111.2599.89513
1810000002012338.254362.2549.94865104.4120.70712143.2507111.829.6644
1820000005039339.435351.43511.3145109.240.81497845.452113.10211.3145
1830000005063340.193354.19310.974108.2940.7865844.9846112.75110.974
18420110406183204f_ddd346.095372.0959.61374104.8160.6780943.3071112.699.61374
1850000002351348.651372.65110.2544107.6210.72885644.5801115.0310.2544
1860000005176349.14375.1410.2688107.7720.72681444.5801115.79810.2688
1870000007390353.25367.2511.775113.6860.84772147.294118.19211.775
1880000004563358.235384.23510.5363110.5790.74574745.7413118.60510.5363
1890000005080361.622375.62211.6652115.1160.83224947.7442119.57211.6652
1900000005036369.787381.78711.9286117.7150.85508948.8995121.53511.9286
1910000005037375.667387.66712.1183119.5860.86868649.6771123.40612.1183
1920000003273387.779439.77910.7716117.440.77441948.8332133.18910.7716
19320110407235928f_ddd394.375400.37511.9508122.9530.86356351.2119124.82311.9508
1940000002275400.293406.29312.1301124.7980.88032552.0554126.66812.1301
1950000005188400.557410.55711.4445122.4550.81966550.8536125.51211.4445
1960000005061400.671416.67112.521126.2030.89336552.3441131.24312.521
1970000002275407.892413.89212.3604127.1670.89703953.0437129.03812.3604
1980000003043409.923415.92312.4219127.80.89760853.2309129.67112.0566
19920110407235928f_ddd413.468419.46812.5293128.9050.90537153.6913130.77612.5293
2000000003043414.147420.14712.5499129.1170.90685753.7794130.98812.5499

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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