Protein sequence
Chain A:
HMTSPFKLPDESPSWTEWRLHNDETNSNQDNPLGFKESWGFGKVVFKRXLRXDRTEASLHRVLGSWTGDSVNXAASRFFGFDQIGCTXSIRFRGVSITVSGGSRTLQHLCEMAIRSKQELLQLAP

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
1350880822050.39681.3784520.662951.6568inf
2704480.007684.007620.001950.40161.3313720.426252.9214inf
3704881.09683.09620.27451.08731.3963320.940952.3472inf
4547913013426.000176.02471.4745329.208878.3639inf
5547913013426.000176.02471.4745329.208878.3639inf
654721301322676.02451.7549130.953877.1941inf
725361301302676.02452.0944832.833876.0245inf
8228413013426.000176.02471.4415728.989578.3639inf
956891301322676.02451.80431.239877.1941inf
106433130.02136.0226.00476.03611.7541830.952779.5449inf
111027131.101135.10126.220176.66811.8182231.498279.0074inf
126521178.347184.34729.724498.14791.9808439.7917101.45inf
132913180.009184.00930.001499.06252.0431440.454101.264inf
142938180.019184.01930.003299.06831.7275338.2549101.27inf
156706180.026188.02630.004499.07232.0423640.4515103.475inf
165511180.083184.08330.013999.10372.0908340.7776101.305inf
174355180.557184.55730.092899.36422.0493640.5772101.565inf
184559181.097185.09730.182899.66152.102641.0071101.863inf
196704181.11187.1130.185199.66892.1027641.0102102.971inf
200000001644181.16187.1630.193499.69632.0562140.7128102.998inf
21558123023032.8571120.2342.3435949.8631120.234inf
22000000268323023232.8571120.2342.44450.5653121.28inf
23319230.003238.00332.8576120.2362.0140447.4073124.418inf
24319230.003238.00332.8575120.2362.0140347.4072124.418inf
253786230.039238.03932.8627120.2552.2958449.5277124.437inf
260000000640230.233238.23332.8904120.3562.2533849.2482124.538inf
270000003410230.388240.38832.9126120.4372.254949.2814125.665inf
280000003410230.389240.38932.9127120.4382.2549149.2815125.665inf
294560231.097237.09733.0138120.8082.2627749.4397123.944inf
302954231.105237.10533.015120.8122.2628549.4415123.948inf
315721231.109235.10933.0156120.8142.3074949.7651122.905inf
326705231.111239.11133.0158120.8152.2629149.4427124.997inf
33365231.223241.22333.0319120.8742.2422349.3077126.101inf
340000002496231.385239.38533.055120.9582.3102549.8245125.14inf
350000002496231.387239.38733.0553120.9592.3102649.8249125.141inf
360000000949280282351402.5893858.772141inf
376632280280351402.4972358.0664140inf
385579280280351402.496358.0592140inf
396443280.049290.04935.0061140.0242.4517557.7184145.024inf
400000005613280.395290.39535.0494140.1972.4130857.4606145.197inf
410000002322281.381291.38135.1726140.6912.4224457.6697145.691inf
420000003172281.488291.48835.1861140.7442.4652658.0222145.744inf
430000003172281.49291.4935.1862140.7452.4652758.0226145.745inf
440000003172281.494291.49435.1867140.7472.4653158.0233145.747inf
457963282.21292.2135.2763141.1052.3898357.5225146.105inf
46000000067133033436.6667158.6472.702366.5152160.57inf
47000000008433033033153.1722.4224164.1345153.172inf
48000000008433033033153.1722.4224164.1345153.172inf
49557633033036.6667158.6472.6141965.7842158.647inf
50000000493633033236.6667158.6472.5946765.62159.609inf
51398033033436.6667158.6472.702366.5152160.57inf
52862133033033153.1722.4224164.1345153.172inf
536339330.065342.06536.6739158.6792.5736165.4506164.448inf
546450330.066342.06636.674158.6792.5744665.458164.448inf
55297330.098340.09836.6776158.6952.5353265.1288163.502inf
56297330.1340.136.6778158.6952.5353365.1291163.503inf
576449330.126342.12636.6806158.7082.5749265.4697164.477inf
580000000126330.45342.4536.7167158.8642.5375565.1941164.633inf
590000001160330.624344.62436.736158.9472.5388865.2284165.678inf
606913330.788334.78836.7543159.0262.5611165.44160.949inf
613580331.067335.06736.7853159.1612.6670166.3671161.084inf
623580331.067335.06736.7853159.1612.6670166.3671161.084inf
633580331.068335.06836.7853159.1612.6670266.3672161.084inf
640000003750331.601343.60136.8445159.4172.5864365.7623165.186inf
650000003750331.601343.60136.8446159.4172.5864365.7624165.186inf
668415332.046334.04633.2046154.1222.4374364.5322155.051inf
670000002704332.06334.0633.206154.1292.4375364.5348155.057inf
687432332.062334.06233.2062154.132.4375564.5353155.058inf
697432332.062334.06233.2062154.132.4375564.5353155.058inf
706447332.219342.21936.9132159.7142.5912565.8848164.522inf
711191333.157333.15733.3157154.6382.4455864.748154.638inf
720000002862333.165333.16533.3165154.6412.4456464.7496154.641inf
732525334.799338.79933.4799155.42.4576465.0672157.257inf
740000003108334.854336.85433.4854155.4262.4580465.0779156.354inf
750000000719335.069337.06933.5069155.5252.4596265.1197156.454inf
760000002862336.136336.13633.6136156.022.4674565.327156.02inf
770000002176360.445360.44536.0445167.3042.6458970.0514167.304inf
780000006835364.839364.83936.4839169.3432.6781570.9053169.343inf
790000006835367.784367.78436.7784170.712.6997671.4776170.71inf
800000002176369.112369.11236.9112171.3272.7095271.7358171.327inf
810000001677372.157372.15737.2157172.742.7318772.3275172.74inf
820000003589372.619372.61937.2619172.9542.7352672.4174172.954inf
830000001677373.299373.29937.3299173.272.7402572.5495173.27inf
840000003589375.79375.7937.579174.4262.7585473.0337174.426inf
85000000241238038038176.382.7894473.8519176.38inf
86000000171238038438176.3812.8754474.6032178.237inf
87000000139438038038176.382.7487673.4911176.38inf
88000000139438038038176.382.7487673.4911176.38inf
89000000139438038038176.382.7487673.4911176.38inf
90000000015138038638176.382.7512773.5135179.165inf
91825038038038176.382.7894473.8519176.38inf
92825038038038176.382.7894473.8519176.38inf
93825038038038176.382.7894473.8519176.38inf
94825038038038176.382.7894473.8519176.38inf
95613838038038176.382.9649575.3694176.38inf
96613838038038176.382.9649575.3694176.38inf
9718138038038176.382.811974.0495176.38inf
9818138038038176.382.811974.0495176.38inf
9918138038038176.382.811974.0495176.38inf
100000000493538038438176.382.6539372.636178.237inf
101000000493438038438176.382.6539372.636178.237inf
102000000493338038438176.382.6539372.636178.237inf
103117438038234.5455170.8652.4636370.8567171.764inf
104398138038638176.382.7512773.5135179.165inf
105398238038638176.382.7512773.5135179.165inf
1061427380.001384.00138.0001176.3812.8754474.6033178.237inf
1071429380.001386.00138.0001176.3812.8322474.2278179.166inf
1084903380.005382.00538.0005176.3822.7894773.8527177.311inf
1090000000385380.009382.00938.0009176.3852.7895173.8537177.313inf
1100000000385380.01382.0138.001176.3852.7895273.8538177.313inf
1118244380.012382.01238.0012176.3862.7895373.8543177.314inf
1128244380.012382.01238.0012176.3862.7895373.8543177.314inf
1138244380.012382.01238.0012176.3862.7895373.8543177.314inf
114550380.018390.01838.0018176.3892.5312671.5015181.03inf
115192380.046398.04638.0046176.4022.497971.1895184.757inf
1166341380.072396.07238.0072176.4142.6348272.4705183.841inf
1170000005111380.135382.13538.0135176.4432.7904373.8781177.371inf
1180000000685380.154382.15438.0154176.4522.7905773.8818177.38inf
1191861380.72382.7238.072176.7152.8367174.3604177.643inf
1201861380.72382.7238.072176.7152.8367174.3604177.643inf
1211861380.72382.7238.072176.7152.8367174.3604177.643inf
1221861380.72382.7238.072176.7152.8367174.3604177.643inf
1231861380.72382.7238.072176.7152.8367174.3604177.643inf
1240000000530381.007389.00738.1007176.8482.7568973.6934180.561inf
1250000000841381.096385.09638.1096176.8892.7992174.08178.746inf
1266097381.366389.36638.1366177.0142.7994774.1173180.728inf
1276097381.367389.36738.1367177.0152.7994874.1176180.728inf
1286097381.367389.36738.1367177.0152.7994874.1176180.728inf
1296097381.368389.36838.1368177.0162.7994974.1178180.729inf
1306097381.369389.36938.1369177.0162.7994974.1179180.729inf
1310000003517381.609393.60938.1609177.1272.6829673.1056182.697inf
1320000006602381.652385.65238.1652177.1472.7627173.8284179.004inf
1330000001843381.84387.8438.184177.2342.8459474.5869180.019inf
1340000003447382.076386.07634.7342171.7982.4770971.2437173.597inf
1355685382.205394.20538.2205177.4042.6153372.5615182.974inf
1360000000655382.329394.32938.2329177.4612.6161872.585183.031inf
1371175382.962384.96234.8148172.1972.4828471.4091173.096inf
1380000000980389.913393.91338.9913180.9822.9504576.5493182.838inf
1396121408.686412.68637.1533183.7642.684776.5406185.562inf
1401377409.751409.75137.2501184.2422.7278277.0818184.242inf
1416118412.556416.55637.5051185.5032.674776.9272187.302inf
1426918423.324423.32438.484190.3452.8181879.6352190.345inf
1430000002639426.289428.28938.7536191.6792.7637479.488192.578inf
1440000001831429.923431.92339.0839193.3132.7872980.1656194.212inf
1450000002639429.997431.99739.0906193.3462.7877780.1793194.245inf
146000000183143043239.0909193.3472.7877980.1799194.246inf
147000000183143043239.0909193.3472.7877980.1799194.246inf
148000000119643043839.0909193.3472.7900780.2018196.944inf
149000000119643043839.0909193.3472.7900780.2018196.944inf
150000000067243043039.0909193.3472.8247180.5323193.347inf
151000000067243043039.0909193.3472.8247180.5323193.347inf
152000000173443043039.0909193.3472.9424281.6358193.347inf
153000000173443043039.0909193.3472.9424281.6358193.347inf
154237943043639.0909193.3472.8262780.5471196.045inf
155237943043639.0909193.3472.8262780.5471196.045inf
156000000358643043039.0909193.3472.8247180.5323193.347inf
157000000510843043039.0909193.3472.8247180.5323193.347inf
158000000493243043639.0909193.3472.7012879.3418196.045inf
159000000493143043639.0909193.3472.7012879.3418196.045inf
160142543043039.0909193.3472.7877980.1799193.347inf
161305843043239.0909193.3472.7877980.1799194.246inf
162434743043239.0909193.3472.7877980.1799194.246inf
163434843043239.0909193.3472.7877980.1799194.246inf
1640000000629430.001436.00139.091193.3472.9023981.2639196.045inf
1651428430.001436.00139.091193.3472.9023981.264196.045inf
1660000001562430.003434.00339.0912193.3492.7525979.8414195.147inf
1670000005775430.003432.00339.0912193.3492.8247380.533194.248inf
1680000002746430.003432.00339.0912193.3492.8626480.8916194.248inf
1693309430.003440.00339.0912193.3492.7878180.1805197.845inf
1708246430.004434.00439.0912193.3492.7878280.1806195.147inf
1710000003739430.004432.00439.0912193.3492.8247380.533194.248inf
1720000003391430.012434.01239.092193.3522.862780.8933195.151inf
1734460430.013432.01339.0921193.3532.7878880.1824194.252inf
1740000003811430.015440.01539.0923193.3542.6353278.6925197.85inf
1751476430.019438.01939.0926193.3562.8248480.5359196.953inf
1764008430.02436.0239.0927193.3562.9025281.2675196.054inf
1775310430.021434.02139.0929193.3572.7519679.8376195.155inf
1781475430.023438.02339.093193.3572.8248680.5366196.954inf
1796919430.023432.02339.093193.3572.8248680.5367194.257inf
1800000001209430.029438.02939.0935193.362.824980.5377196.957inf
1816258430.032440.03239.0938193.3612.78880.1858197.858inf
1826258430.032440.03239.0938193.3612.78880.1858197.858inf
1838248430.08434.0839.0982193.3832.7883180.1948195.181inf
1848248430.08434.0839.0982193.3832.7883180.1948195.181inf
1858248430.08434.0839.0982193.3832.7883180.1948195.182inf
1868248430.08434.0839.0982193.3832.7883180.1948195.181inf
1878248430.08434.0839.0982193.3832.7883180.1948195.181inf
1888248430.08434.0839.0982193.3832.7883180.1948195.181inf
1898731430.081446.08139.0982193.3832.7875680.1877200.578inf
1900000003871430.12432.1239.1018193.4012.7885780.2023194.3inf
1911474430.12438.1239.1018193.4012.825580.5548196.998inf
1928245430.15434.1539.1046193.4152.7887780.208195.213inf
1938245430.15434.1539.1046193.4152.7887780.208195.213inf
1948245430.15434.1539.1046193.4152.7887780.208195.213inf
1958245430.15434.1539.1046193.4152.7887780.208195.213inf
1960000005814430.154434.15439.1049193.4162.7887980.2086195.215inf
1970000001664430.161434.16139.1055193.4192.7528579.8635195.218inf
1980000001664430.161434.16139.1055193.4192.7528579.8634195.218inf
1990000000536430.162434.16239.1056193.422.7888480.2101195.218inf
2000000003821430.178434.17839.1071193.4272.7889580.2131195.226inf

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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