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
14518018045113.3933.0472346.2186113.393inf
2172230.001234.00146.0002134.5053.1917155.2706136.845inf
33486231.336237.33646.2672135.2863.081654.8387138.795inf
4652128028646.6667154.093.1098762.4721157.392inf
5315280.003284.00346.6671154.0912.8240360.4967156.293inf
6322280.008286.00846.668154.0942.8240860.4978157.396inf
7315280.01284.0146.6683154.0952.824160.4982156.297inf
848280.548284.54846.758154.3923.1842863.0486156.593inf
948280.549284.54946.7581154.3923.1842963.0488156.593inf
10263280.789286.78946.7981154.5243.1515362.8676157.826inf
11264281.1289.146.8501154.6953.1550362.9374159.098inf
12000000268333033247.1429172.513.5066172.5502173.556inf
1345033033047.1429172.513.4345772.0499172.51inf
14318330.014338.01447.1449172.5172.167161.7989176.7inf
15319330.017338.01747.1453172.5192.8898268.0218176.701inf
16370330.241336.24147.1772172.6363.2024370.4228175.772inf
17456330.663334.66347.2376172.8573.3028671.2121174.948inf
183479330.798340.79847.2569172.9273.1184469.8803178.155inf
19363330.805338.80547.2579172.9313.207970.5432177.113inf
20365331.113341.11347.3018173.0923.2108870.6088178.319inf
21364331.114339.11447.3019173.0923.2108970.609177.274inf
22000000558838038447.51903.4511679.2825192inf
2337438038247.51903.4822179.5196191inf
2437538038247.51903.4822179.5196191inf
2537638038247.51903.4822179.5196191inf
2649438038247.51903.5141679.7621191inf
27314380.013390.01347.5016190.0062.598272.1257195.006inf
28317380.018390.01847.5023190.0092.0614666.7721195.009inf
29314380.02390.0247.5025190.012.5982572.1271195.01inf
30320380.027390.02747.5034190.0142.5629771.8195.014inf
31628380.029392.02947.5036190.0143.2170477.4515196.014inf
322872380.037394.03747.5046190.0183.11276.6003197.018inf
3344380.041388.04147.5052190.0213.21677.4449194.021inf
342582380.154390.15447.5193190.0772.5294471.5014195.077inf
35371381.359391.35947.6699190.683.3123678.3915195.68inf
367963382.219392.21947.7774191.113.2367377.9071196.11inf
3782943043447.7778206.7223.5211886.6713208.645inf
38627043043447.7778206.7223.4928186.4379208.645inf
39626843043247.7778206.7223.520986.6689207.684inf
40000000451043043647.7778206.7223.4097885.7474209.607inf
41000000411243043247.7778206.7223.4097885.7474207.684inf
42000000351243043047.7778206.7223.6706387.8805206.722inf
4349430.001432.00147.7778206.7233.5790487.1435207.684inf
44297430.009440.00947.7788206.7273.3026884.8413211.534inf
45316430.011442.01147.779206.7281.9870871.6239212.497inf
460000004843430.032444.03247.7814206.7383.1586183.5923213.468inf
47395430.043440.04347.7825206.7433.303484.8519211.551inf
48856430.741436.74147.8601207.0783.5260386.8106209.963inf
49369430.83444.8347.87207.1213.2357284.3712213.852inf
50307430.854440.85447.8727207.1333.284684.7971211.941inf
513580431.072435.07247.8969207.2383.4726386.4144209.161inf
520000000192431.816435.81647.9796207.5963.5941587.5114209.519inf
53672431.904441.90447.9893207.6383.2689384.7994212.445inf
54691431.908443.90847.9898207.643.2448584.5913213.409inf
55224432.41444.4148.0456207.8813.3210785.3146213.65inf
56000000241248048048222.7963.523593.2866222.796inf
57756248048048222.7963.6593294.4701222.796inf
5818148048048222.7963.5518793.5362222.796inf
5918148048048222.7963.5518793.5362222.796inf
6036248048448222.7963.5001893.0802224.653inf
61589480.001484.00148.0001222.7973.4002192.1857224.653inf
627469480.002486.00248.0002222.7973.475392.8594225.582inf
63489480.008484.00848.0008222.83.5257493.3073224.657inf
64310480.009484.00948.0009222.83.5235793.2882224.657inf
652572480.011482.01148.0011222.8013.5235893.2887223.73inf
66550480.018490.01848.0018222.8053.1973590.3168227.446inf
67101480.043488.04348.0043222.8163.2832991.1219226.529inf
680000004841480.065498.06548.0065222.8273.155389.925231.182inf
69192480.177498.17748.0177222.8783.1560389.9459231.233inf
70560480.178498.17848.0178222.8793.1560489.9461231.234inf
711861480.72482.7248.072223.133.581893.892224.059inf
720000000169480.74488.7448.074223.143.504593.2142226.853inf
730000001991480.741488.74148.0741223.143.479692.993226.853inf
746678481.124485.12448.1124223.3183.4071592.3921225.174inf
756097481.375489.37548.1375223.4343.533693.5537227.148inf
768076481.585495.58548.1585223.5323.2086990.6201230.03inf
770000006602481.652485.65248.1652223.5633.4865993.1729225.42inf
78270481.757491.75748.1757223.6123.274191.2535228.254inf
79270482.004492.00448.2004223.7273.2757891.3003228.368inf
80000000183153053248.1818238.3113.4361298.8264239.211inf
81000000167253053048.1818238.3113.4816299.2608238.311inf
82000000067253053048.1818238.3113.4816299.2608238.311inf
83000000013853053048.1818238.3113.5283599.7029238.311inf
84000000173453053048.1818238.3113.62671100.621238.311inf
85000000358653053048.1818238.3113.4816299.2608238.311inf
8617453053048.1818238.3113.6002100.375238.311inf
8759053053448.1818238.3113.4150898.6244240.11inf
88134530.001532.00148.1819238.3123.5283599.703239.211inf
890000002746530.003532.00348.1821238.3133.5283799.7035239.212inf
905490530.006534.00648.1823238.3143.5062199.4947240.113inf
91455530.008534.00848.1825238.3153.5764100.154240.114inf
92454530.017534.01748.1833238.3193.57646100.156240.118inf
93591530.021534.02148.1838238.3213.4152298.6283240.12inf
94491530.022536.02248.1838238.3213.4836899.2831241.019inf
950000003391530.026534.02648.1842238.3233.5285299.7077240.122inf
96640530.027538.02748.1843238.3243.4362998.8316241.921inf
970000003871530.12532.1248.1928238.3663.436998.8489239.265inf
980000001664530.161534.16148.1964238.3843.3928198.4294240.182inf
990000000477530.289540.28948.2081238.4413.4379998.8802242.938inf
1000000002085530.519542.51948.229238.5453.3951198.496243.941inf
101482530.567540.56748.2333238.5663.2722897.2994243.063inf
1020000002608530.72534.7248.2473238.6353.5331499.8383240.434inf
1030000001570530.72534.7248.2473238.6353.5331499.8383240.434inf
104321530.725538.72548.2478238.6383.5341699.8486242.235inf
105321530.729538.72948.2481238.6393.5341999.8493242.236inf
1060000002317530.739540.73948.249238.6443.4648599.1932243.14inf
1070000000507530.741538.74148.2491238.6443.510199.6234242.242inf
1080000002337530.745538.74548.2496238.6473.5101399.6243242.244inf
109298530.829544.82948.2572238.6843.6569101.005244.979inf
110641531.038537.03848.2762238.7783.4884499.4552241.476inf
111296531.126533.12648.2842238.8183.3588398.2188239.717inf
112396531.135545.13548.285238.8223.3566498.1985245.117inf
113296531.195533.19548.2905238.8493.3592798.2316239.748inf
1140000002064531.49541.4948.3173238.9823.4457899.1043243.478inf
1155534531.623545.62348.3293239.0413.3597398.2887245.336inf
1162894531.687537.68748.3352239.073.58773100.472241.768inf
1172013531.85547.8548.35239.1433.4036298.7431246.338inf
118361531.94547.9448.3582239.1843.3007497.749246.378inf
119378532.404542.40448.4004239.3933.4312899.0786243.889inf
1202476532.558548.55848.4144239.4623.3250498.0642246.656inf
121379532.637542.63748.4215239.4973.3253298.0766243.993inf
122624958058048.3333253.3383.48952105.489253.338inf
123624858058048.3333253.3383.48952105.489253.338inf
124247958058448.3333253.3383.44942105.083255.085inf
125235258058048.3333253.3383.4477105.066253.338inf
126000000458158059248.3333253.3383.21943102.694258.58inf
127000000278058058248.3333253.3383.5772106.365254.212inf
128769358059048.3334253.3393.33047103.861257.706inf
12930958058248.3333253.3383.4477105.066254.212inf
13036858058248.3333253.3383.55501106.145254.212inf
13151580.01586.0148.3342253.3433.49046105.5255.964inf
132661580.019582.01948.3349253.3473.44782105.069254.22inf
1330000004120580.034592.03448.3362253.3533.29333103.478258.595inf
134664580.044592.04448.337253.3583.29338103.48258.599inf
1350000005574580.496602.49648.3747253.5553.25712103.152263.164inf
136414580.704582.70448.392253.6463.57947106.474254.519inf
137415580.713582.71348.3927253.653.57952106.475254.523inf
138421580.716582.71648.393253.6513.62458106.921254.525inf
1390000001114580.729592.72948.3941253.6573.43265105.001258.898inf
140234580.729586.72948.394253.6573.71747107.828256.277inf
1410000002208580.748588.74848.3957253.6653.51479105.834257.159inf
1422722580.777588.77748.3981253.6783.51496105.839257.172inf
143277581.171593.17148.4309253.853.45467105.278259.091inf
1444584581.357587.35748.4465253.9313.53973106.158256.552inf
1452019581.421597.42148.4518253.9593.41522104.906260.948inf
146554581.505587.50548.4588253.9963.49946105.772256.616inf
1472971581.77589.7748.4808254.1113.54314106.242257.606inf
148373581.808595.80848.484254.1283.30321103.792260.243inf
1490000003418581.811597.81148.4843254.1293.30226103.783261.118inf
150496581.817587.81748.4848254.1323.54343106.251256.753inf
1510000001598581.842589.84248.4868254.1433.54358106.255257.637inf
152595582.155598.15548.5129254.283.34165104.235261.268inf
153595582.265598.26548.5221254.3283.34228104.254261.316inf
154156582.648596.64848.554254.4953.34648104.344260.61inf
155155582.991596.99148.5826254.6453.34845104.405260.76inf
156295583.145591.14548.5954254.7123.31061104.029258.206inf
1576131585.708589.70848.809255.8313.56713106.961257.579inf
158155593.229607.22949.4357259.1173.40725106.239265.232inf
159238963063448.4615267.9333.53658111.967269.634inf
16020463063448.4615267.9333.53658111.967269.634inf
161000000338563063448.4615267.9333.7459114.133269.634inf
16220463063448.4615267.9333.53658111.967269.634inf
1630000003523630.033642.03348.4641267.9473.24455108.799273.05inf
16474630.116646.11648.4705267.9823.41953110.731274.787inf
1650000007192630.603632.60348.5079268.1893.57964112.491269.04inf
1662531630.72632.7248.5169268.2393.55857112.284269.09inf
167597630.721640.72148.517268.2393.38806110.461272.492inf
1683563630.722634.72248.517268.243.6198112.924269.941inf
169198630.737642.73748.5182268.2463.44281111.055273.35inf
170313630.744638.74448.5188268.253.5391112.081271.652inf
1710000004121630.788642.78848.5222268.2683.24914108.938273.372inf
17274630.822646.82248.5248268.2833.42336110.855275.087inf
173372632.021648.02148.617268.7923.32363109.907275.597inf
1742972632.877640.87748.6829269.1573.55106112.46272.559inf
1756250633.835641.83548.7566269.5643.4405111.393272.966inf
176000000061068068048.5714282.1413.65281119.092282.141inf
177666968068248.5714282.1413.61268118.654282.971inf
178000000519868068048.5714282.1413.53864117.838282.141inf
179553568068048.5714282.1413.75218120.162282.141inf
180188268068048.5714282.1413.5744118.233282.141inf
181000000304968068048.5714282.1413.46592117.025282.141inf
1823068068248.5714282.1413.53864117.838282.971inf
18320168068248.5714282.1413.42994116.619282.971inf
18444968068048.5714282.1413.53864117.838282.141inf
18545868068048.5714282.1413.65281119.092282.141inf
18672768068648.5714282.1413.73196119.946284.631inf
1870000004793680.004682.00448.5717282.1433.5746118.236282.972inf
1885527680.016690.01648.5725282.1473.50199117.431286.297inf
18992680.074684.07448.5767282.1723.46481117.021283.831inf
19047680.08690.0848.5771282.1743.46485117.022286.323inf
191481680.097694.09748.5784282.1813.26643114.746287.99inf
1920000001989680.223686.22348.5873282.2333.50154117.45284.723inf
1930000003636680.224686.22448.5874282.2343.50154117.45284.723inf
1940000004846680.326700.32648.5947282.2763.33069115.52290.575inf
195659680.386688.38648.599282.3013.46789117.091285.62inf
1967601680.671684.67148.6193282.4193.54213117.954284.079inf
1976115680.728686.72848.6234282.4433.54166117.955284.933inf
19892680.828684.82848.6306282.4853.46866117.151284.144inf
19950681.115689.11548.651282.6033.4716117.217285.923inf
200279681.202697.20248.6573282.643.47056117.215289.278inf

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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