Protein sequence
Chain A:
SGLVKMSAPSGAVENCIVQVTCGSMTLNGLWLDNTVWCPRHIMCPADQLTDPNXDALLISKTNHSFIVQKHIGAQANLRVVAHSMVGVLLKLTVDVANPSTPAXTFSTVKPGASFSVLACXNGKPTGVFTVNLRHNSTIKGSFLCGSCGSVGXTENGGVINFVXMHQMELSNGTHTGSSFDGVMXGAFEDKQTHQLQLTDKXCTINVVAWLXAAVLNGCKWFVKPTRVGIVTXNEWALSNQFTEFVGTQSIDMLAHRTGVSVEQMLAAIQSLHAGFQGKTILGQSTLEDEFTPDDVNMQVMGVVMQSGLVKMSAPSGAVENCIVQVTCGSMTLNGLWLDNTVWCPRHIMCPADQLTDPNXDALLISKTNHSFIVQKHIGAQANLRVVAHSMVGVLLKLTVDVANPSTPAXTFSTVKPGASFSVLACXNGKPTGVFTVNLRHNSTIKGSFLCGSCGSVGXTENGGVINFVXMHQMELSNGTHTGSSFDGVMXGAFEDKQTHQLQLTDKXCTINVVAWLXAAVLNGCKWFVKPTRVGIVTXNEWALSNQFTEFVGTQSIDMLAHRTGVSVEQMLAAIQSLHAGFQGKTILGQSTLEDEFTPDDVNMQVMGVVMQ

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
15508280.238286.23846.7064154.2213.1792562.969157.52346.7064
20000001629330.027338.02747.1468172.5243.2951371.0653176.70647.1468
30000003292330.032338.03247.1474172.5273.2951871.0662176.70947.1474
4852380.72384.7247.59190.363.5208279.9131192.3647.59
5000000351243043047.7778206.7223.6706387.8805206.72247.7778
6856430.741436.74147.8601207.0783.5260386.8106209.96347.8601
70000000192431.816435.81647.9796207.5963.5941587.5114209.51947.9796
80000000317480.001484.00148.0001222.7973.5256993.3059224.65348.0001
90000003249530.002536.00248.182238.3123.4835699.2794241.0148.182
108248530.08534.0848.1891238.3473.4366398.8413240.14648.1891
110000000477530.277540.27748.207238.4363.4379198.878242.93248.207
120000003042530.301542.30148.2092238.4473.483699.3172243.84348.2092
130000002085530.519542.51948.229238.5453.3951198.496243.94148.229
140000000121530.521542.52148.2292238.5463.3951298.4963243.94148.2292
150000000890531.346535.34648.3042238.9173.5373199.9562240.71548.3042
162971581.768589.76848.4807254.1113.54313106.242257.60548.4807
170000002841582.524592.52448.5437254.4413.4217105.105258.80948.5437
180000000851630.002640.00248.4617267.9343.49702111.548272.18748.4617
190000000851630.006640.00648.462267.9353.49704111.548272.18848.462
200000000851630.007640.00748.4621267.9363.49705111.549272.18948.4621
210000000851630.009640.00948.4623267.9373.49706111.549272.1948.4623
220000003315630.044642.04448.4649267.9523.45696111.125273.05548.4649
230000000052681.154693.15448.6539282.623.50558117.603287.59948.6539
24000000202173073048.66672963.57244123.93829648.6667
25000000190573073048.66672963.57244123.93829648.6667
26000000009173073048.66672963.57244123.93829648.6667
27000000576573073048.66672963.57244123.93829652.1429
280000003075730.022732.02248.6681296.0093.57255123.942296.8248.6681
290000003302730.187732.18748.6791296.0763.50421123.165296.88748.6791
300000003729731.183741.18348.7456296.483.47746122.962300.53548.7456
310000000690731.806743.80648.7871296.7333.58276124.261301.59948.7871
320000000446780.321796.32148.7701309.6713.5093128.802316.0248.7701
33853780.734788.73448.7958309.8343.67861130.887313.00948.7958
34000000064393093648.9474348.5233.65811146.805350.77248.9474
35000000270898098849361.0353.62654151.582363.98249
362948982.5931014.5949.1296361.993.45414149.404373.77957.7996
3750161030104049.0476373.3343.59851156.29376.95949.0476
3854661081.031091.0349.1376385.83.60035161.438389.36949.1376
3900000025671083.581095.5849.2538386.7133.5853161.467390.99549.2538
4000000025671083.581095.5849.2538386.7133.5853161.467390.99549.2538
4100000025671083.581095.5849.2538386.7133.5853161.467390.99549.2538
4200000025671083.581095.5849.2538386.7133.5853161.467390.99549.2538
4300000005491230.511252.5149.2204420.8293.47304173.898428.35349.2204
4400000005211230.511252.5149.2204420.8293.47304173.898428.35349.2204
4500000005211230.511252.5149.2205420.8293.47304173.898428.35349.2205
4600000001011230.511252.5149.2202420.8273.47302173.897428.35149.2202
4700000005491230.511252.5149.2204420.8283.47303173.897428.35249.2204
4800000005751230.521252.5249.2209420.8333.47307173.899428.35753.501
4900000005211230.521252.5249.2208420.8323.47306173.899428.35651.2717
5000000005211230.521252.5249.2208420.8323.47307173.899428.35649.2208
5120110407171758f_ddd1230.521252.5249.221420.8343.47308173.9428.35749.221
5200000005751230.531252.5349.2212420.8363.47309173.9428.3649.2212
5300000005751230.531252.5349.2212420.8353.47309173.9428.35951.2721
5400000005751230.531252.5349.2214420.8373.4731173.901428.36149.2214
5500000005491230.531252.5349.2211420.8343.47308173.9428.35851.2719
5620110407171758f_ddd1230.531252.5349.221420.8343.47308173.9428.35851.2719
5720110407171758f_ddd1230.531252.5349.221420.8343.47308173.9428.35849.221
5800000005491230.541252.5449.2217420.8393.47313173.902428.36349.2217
5920110407171758f_ddd1230.551252.5549.2219420.8413.47314173.903428.36549.2219
6000000021631230.631252.6349.2252420.873.47338173.915428.39449.2252
6100000021631230.641252.6449.2254420.8713.47339173.915428.39549.2254
6200000021631230.641252.6449.2255420.8723.47339173.915428.39649.2255
6300000021631230.641252.6449.2256420.8733.4734173.916428.39751.2767
6400000000261231.421253.4249.2567421.1393.49507174.35428.66349.2567
6500000004251246.521268.5249.8608426.3043.51822176.16433.82749.8608
6600000004251246.521268.5249.8608426.3043.51822176.16433.82849.8608
6700000004251246.521268.5249.8606426.3033.51821176.159433.82649.8606
6800000004251246.531268.5349.8611426.3063.51824176.161433.8349.8611
6900000032321280.071298.0749.2334432.0913.41957177.615438.16751.2027
7000000001171280.171300.1749.2372432.1243.40152177.311438.87649.2372
7100000032691280.191300.1949.2382432.1333.40158177.314438.88451.2077
7220110412111417f_ddd1280.41300.449.246432.2023.40213177.343438.95349.246
7300000004031280.521304.5249.2508432.2443.47656178.638440.34551.2208
7400000031711330.051350.0549.2612443.353.4244182.295450.01749.2612
7500000031711330.051350.0549.2612443.3513.42441182.295450.01849.2612
7600000031711330.051350.0549.2611443.353.4244182.295450.01749.2611
7700000003701330.071346.0749.2617443.3553.44231182.613448.68953.2026
7800000031711330.071350.0749.2617443.3563.42444182.297450.02249.2617
7900000003701330.081346.0849.2622443.363.44234182.615448.69349.2622
8000000003701330.091346.0949.2626443.3633.44237182.616448.69649.2626
8100000003701330.091346.0949.2627443.3643.44238182.617448.69849.2627
8200000016431330.11348.149.2628443.3653.42489182.307449.36549.2628
8300000027191330.191350.1949.2662443.3963.40743182.005450.06249.2662
8400000023291331.491355.4949.3144443.833.42848182.498451.8349.3144
8500000002381380.081400.0849.2886454.4843.41263186.623461.0749.2886
8600000002381380.081400.0849.2887454.4853.41264186.624461.07149.2887
8700000034961380.081400.0849.2886454.4843.41299186.63461.07149.2886
8800000002381380.091400.0949.289454.4873.41266186.625461.07449.289
8900000002381380.091400.0949.2889454.4863.41265186.624461.07349.2889
9000000016251381.321407.3249.3329454.8923.41569186.791463.45449.3329
9100000000901385.691411.6949.489456.3323.44367187.695464.89449.489
9200000000901385.721411.7249.49456.3413.44374187.698464.90349.49
9300000000901385.761411.7649.4916456.3553.44385187.704464.91849.4916
9400000000901385.81411.849.4927456.3663.44393187.709464.92849.4927
9500000037411430.721458.7249.3353465.6833.4861192.524474.79652.9898
9600000037411430.741458.7449.3357465.6863.48613192.525474.849.3357
9700000037411430.761458.7649.3364465.6933.48618192.528474.80655.0291
9800000004241431.331457.3349.356465.8783.4207191.366474.34149.356
9900000019791480.271504.2749.3422476.3943.43896196.051484.11849.3422
10077571480.751494.7549.3584476.553.57075198.567481.05649.3584
10100000006701481.481509.4849.3825476.7833.41016195.609485.79449.3825
10200000003041481.721507.7249.3908476.8633.42663195.945485.2349.3908
10300000003041481.751507.7549.3916476.8713.42669195.948485.23849.3916
10400000003041481.761507.7649.392476.8743.42671195.95485.24249.392
10500000003041481.761507.7649.3921476.8763.42673195.95485.24349.3921
10679331490.31502.349.6765479.6213.61131200.172483.48349.6765
10700000004531580.591602.5949.3935497.8563.5252206.51504.78549.3935
10800000004531580.591602.5949.3933497.8533.52518206.509504.78349.3933
10900000009421580.61602.649.3939497.8593.52522206.512504.78949.3939
11000000004531580.61602.649.3938497.8593.52522206.511504.78849.3938
11100000004531580.61602.649.3937497.8573.52521206.511504.78749.3937
11200000009421580.611602.6149.3941497.8613.52524206.512504.79149.3941
11300000009421580.611602.6149.3941497.8623.52524206.513504.79150.9875
11400000009421580.621602.6249.3944497.8643.52526206.514504.79449.3944
11500000029001580.651602.6549.3955497.8753.52534206.518504.80549.3955
11600000029001580.651602.6549.3954497.8753.52533206.518504.80449.3954
11700000029001580.661602.6649.3957497.8773.52535206.519504.80749.3957
11800000029001580.661602.6649.3955497.8763.52534206.518504.80550.9889
11900000005611582.021606.0249.4382498.3063.4357204.871505.86549.4382
12000000031821582.41614.449.4499498.4233.43651204.919508.50349.4499
12100000014271631.711653.7149.4457508.7113.52881211.011515.5758.2752
12200000014271631.731653.7349.4465508.7193.52887211.014515.57849.4465
12300000014271631.731653.7349.4463508.7173.52886211.013515.57658.276
12400000014271631.731653.7349.4463508.7173.52885211.013515.57649.4463
12500000001231632.061664.0649.4563508.823.43959209.247518.79749.4563
12600000001231632.061664.0649.4564508.8213.43959209.247518.79749.4564
12700000001231632.271664.2749.4628508.8873.44005209.275518.86451.0086
12800000001231632.271664.2749.4628508.8873.44004209.275518.86449.4628
12920110407162717f_ddd1635.631659.6349.5644509.9323.52225211.217517.41551.1133
13020110407162717f_ddd1635.631659.6349.5646509.9343.52226211.218517.41649.5646
13100000000771635.641659.6449.5649509.9383.52228211.219517.4249.5649
13220110407162717f_ddd1635.641659.6449.5647509.9363.52227211.218517.41851.1136
13300000006931635.651659.6549.5651509.943.5223211.22517.42251.114
13400000000771635.651659.6549.565509.9393.52229211.22517.42149.565
13500000000771635.651659.6549.5652509.943.5223211.22517.42349.5652
13620110407162717f_ddd1635.651659.6549.565509.9393.52229211.22517.42149.565
13700000023691635.661659.6649.5655509.9433.52232211.222517.42551.1144
13800000023691635.661659.6649.5655509.9433.52232211.222517.42651.1144
13900000006931635.661659.6649.5656509.9443.52233211.222517.42749.5656
14000000006931635.661659.6649.5654509.9423.52232211.221517.42549.5654
14100000000771635.661659.6649.5654509.9433.52232211.221517.42551.1143
14200000023691635.671659.6749.5658509.9463.52234211.223517.42951.1147
14300000023691635.671659.6749.5659509.9473.52235211.223517.4351.1148
14400000006931635.671659.6749.5657509.9463.52234211.223517.42849.5657
14500000012921635.671659.6749.5657509.9463.52234211.223517.42849.5657
14600000012921635.681659.6849.5662509.9513.52237211.225517.43349.5662
14700000012921635.681659.6849.5662509.953.52237211.225517.43349.5662
14800000012921635.691659.6949.5664509.9533.52239211.226517.43551.1153
14900000011781782.021822.0249.5004539.693.4363221.805551.80449.5004
15000000021791830.781862.7849.4805549.4173.54498228.189559.0252.308
15100000021791830.811862.8149.4814549.4263.54504228.193559.02949.4814
15200000021791830.821862.8249.4817549.433.54507228.195559.03349.4817
15300000003161830.821862.8249.4818549.4313.54507228.195559.03449.4818
15400000003161830.831862.8349.482549.4333.54509228.196559.03750.8565
15500000003161830.831862.8349.482549.4333.54509228.196559.03649.482
15600000001571830.831862.8349.482549.4333.54509228.196559.03649.482
15700000028021830.851862.8549.4824549.4383.54512228.198559.04149.4824
15800000001571830.861862.8649.4826549.443.54514228.199559.04349.4826
15900000028021830.861862.8649.4828549.4433.54515228.2559.04649.4828
16000000028021830.871862.8749.4829549.4443.54516228.201559.04759.0603
16100000032811833.771867.7749.5613550.3143.49629227.387560.51850.938
16200000018881842.811874.8149.8058553.0283.56829229.689562.63149.8058
16300000025491847.021879.0249.9195554.2913.57643230.214563.89449.9195
16400000025491847.111879.1149.9218554.3173.5766230.224563.9249.9218
16500000015151880.781912.7849.4941559.4263.5455232.337568.94449.4941
16600000012851880.891912.8949.4971559.4593.54571232.35568.97749.4971
16700000014361880.921912.9249.498559.4693.54578232.354568.98849.498
16800000010581883.131919.1349.556560.1263.50317231.601570.83457.0645
16900000027861883.761917.7649.5726560.3133.49806231.54570.42649.5726
17000000002771930.311962.3149.4951569.213.54515236.39578.64656.7738
17100000002771930.331962.3349.4957569.2163.54519236.393578.65249.4957
17200000022471930.391962.3949.4972569.2333.54529236.4578.66949.4972
17300000034721930.811966.8149.508569.3573.54606236.451579.97349.508
17400000009121930.851966.8549.5089569.3673.54613236.456579.98362.2853
17500000027971930.851966.8549.509569.3693.54614236.456579.98549.509
17600000027181930.871966.8749.5094569.3743.54617236.458579.98949.5094
17700000011131930.881966.8849.5098569.3783.5462236.46579.99449.5098
17800000034751984.232002.2349.6058580.1933.68512243.9585.45652.2166
17900000038921984.242002.2449.6059580.1943.68513243.901585.45849.6059
18077602030.892056.8949.534588.9693.52078243.971596.50949.534
18100000027272031.262069.2649.5428589.0743.54776244.621600.09449.5428
18200000033602035.472073.4749.6456590.2963.50609243.997601.31649.6456
18300000055072082.12112.149.5738598.9893.50221247.618607.61949.5738
18400000055072082.162112.1649.5752599.0053.50231247.625607.63649.5752
18500000055072082.192112.1949.5759599.0143.50236247.628607.64549.5759
18600000055072082.212112.2149.5765599.0213.5024247.631607.65156.276
18700000008882082.692112.6949.5879599.1593.50321247.688607.7953.4024
18800000008882082.692112.6949.5879599.1593.50321247.688607.7949.5879
18900000008882082.732112.7349.5888599.173.50327247.693607.80149.5888
19000000008882082.772112.7749.5898599.1813.50334247.697607.81250.7993
19100000037362131.762161.7649.5757608.4823.50309251.56617.04554.6604
19200000050912135.662167.6649.6664609.5963.49815251.749618.7349.6664
19300000050912135.662167.6649.6666609.5983.49816251.749618.73256.2017
19400000050912135.672167.6749.6668609.63.49818251.751618.73454.7608
19500000028422135.72167.749.6675609.6083.49822251.754618.74249.6675
19600000028422135.712167.7149.6676609.613.49823251.755618.74449.6676
19700000050912135.722167.7249.6679609.6133.49825251.756618.74749.6679
19800000028422135.722167.7249.668609.6153.49826251.757618.74949.668
19900000028422135.722167.7249.6679609.6143.49826251.756618.74854.762
20000000016652136.162168.1649.6782609.743.49898251.808618.87449.6782

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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