Protein sequence
Chain A:
EVETFAFQAEIAQLMSLIINTFXSNKEIFLRELISNSSDALDKIRXETLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFXSAXLVAEKVTVITKHNDDEQXAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEXLEERRIKEIVKKHSQFIGXPITLFVE

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
  Con.2CCT.A 1263.831275.8350.5532432.2243.4453176.55436.328inf
15543330.015334.01547.145172.5182.7380366.8091174.609inf
2000000451043043647.7778206.7223.4097885.7474209.607inf
34121430.714436.71447.8571207.0663.4154485.8898209.95inf
44164430.788436.78847.8653207.1013.2851584.7931209.986inf
58076481.587495.58748.1587223.5333.2086990.6203230.031inf
62876481.592495.59248.1592223.5353.2298790.8199230.034inf
7000000119653053848.1818238.3113.4389298.8533241.909inf
8872558058248.3333253.3383.5772106.365254.212inf
90000001184580.003588.00348.3336253.3393.53328105.928256.834inf
108410580.05590.0548.3375253.363.36812104.257257.728inf
112169580.077594.07748.3398253.3723.36827104.262259.487inf
122633580.258602.25848.3548253.4513.18522102.359263.06inf
130000007402596.01604.0149.6675260.3313.6308108.852263.825inf
141066630.007640.00748.4621267.9363.49705111.549272.189inf
150000000851630.01640.0148.4623267.9373.49707111.549272.19inf
161594630.01638.0148.4623267.9373.53581111.959271.339inf
172961630.077646.07748.4675267.9663.34759109.945274.77inf
182961630.132646.13248.4717267.9893.34788109.954274.794inf
196325630.243650.24348.4802268.0363.34698109.957276.542inf
200000000222631.046641.04648.542268.3783.502111.724272.631inf
218409730.752746.75248.7168296.3053.41135122.13302.793inf
222875731.753747.75348.7835296.7113.41602122.297303.199inf
231067737.839747.83949.1893299.1793.5438124.489303.234inf
24296478078048.75309.5433.57264129.537309.543inf
25471078078048.75309.5433.50852128.757309.543inf
260000001036780.017790.01748.7511309.553.47837128.389313.518inf
272634780.85786.8548.8031309.8813.4517128.151312.262inf
286911782.027790.02748.8767310.3483.68471131.104313.522inf
29148888088048.8889335.7833.51424139.615335.783inf
30374093093248.9474348.5233.54564145.285349.273inf
31807793093248.9474348.5233.5186144.914349.273inf
323283981.885989.88549.0942361.7293.63352151.874364.677inf
3300000001911030.721042.7249.0819373.5953.551155.672377.944inf
3400000055771030.721042.7249.0818373.5943.55099155.672377.944inf
3546531033.591043.5949.2187374.6363.61106156.836378.261inf
3646531033.61043.649.2189374.6383.61107156.836378.262inf
3741221080108249.0909385.4343.66983162.367386.147inf
3828691080.061082.0649.0939385.4573.6324161.82386.17inf
3900000025671083.581095.5849.2538386.7133.5853161.467390.995inf
4000000025671083.581095.5849.2538386.7133.5853161.467390.995inf
4144551130.081154.0849.134397.3753.30148161.551405.814inf
4247091130.941150.9449.1714397.6773.40338163.279404.71inf
4387611130.961158.9649.1724397.6863.57373165.961407.531inf
4400000018651180.071200.0749.1696409.1073.4074168.04416.041inf
4529621180.131208.1349.1722409.1293.36836167.402418.836inf
4629621180.131208.1349.1722409.133.36837167.402418.837inf
4729631180.131208.1349.172409.1283.36835167.401418.835inf
4829631180.191208.1949.1745409.1483.36852167.41418.855inf
497341181.591201.5949.2327409.6333.41177168.256416.566inf
5000000015171182.171204.1749.2572409.8363.45325168.991417.463inf
5164851182.321194.3249.2632409.8873.57972171.043414.047inf
5220561185.971203.9749.4155411.1543.63376172.254417.394inf
5300000005211230.521252.5249.221420.8343.47308173.9428.357inf
5400000005751230.531252.5349.2212420.8363.47309173.9428.359inf
5500000005491230.541252.5449.2216420.8393.47312173.902428.362inf
5620110407171758f_ddd1230.551252.5549.222420.8423.47315173.903428.366inf
5720110407171758f_ddd1230.551252.5549.222420.8423.47315173.903428.366inf
5800000021631230.641252.6449.2258420.8743.47341173.916428.398inf
5927791230.881242.8849.235420.9543.6154176.277425.058inf
6000000004251246.521268.5249.8607426.3033.51821176.16433.827inf
6100000020131280.081302.0849.2339432.0953.41961177.617439.522inf
6232821280.121302.1249.2355432.113.41972177.623439.536inf
6380141280.121286.1249.2354432.1093.61169180.886434.134inf
6455421280.551302.5549.2517432.2523.47663178.642439.678inf
6500000045071281.851299.8549.3019432.6923.57683180.464438.768inf
6600000030691283.441295.4449.3629433.2283.58126180.687437.278inf
6727781283.51295.549.3656433.2513.58145180.697437.302inf
6800000023891283.531295.5349.3664433.2583.58151180.7437.309inf
6900000009011283.541295.5449.3668433.2623.58154180.702437.313inf
7000000023891283.551295.5549.3673433.2663.58157180.703437.317inf
7124841285.141309.1449.4286433.8043.45133178.634441.906inf
7200000000571330.081352.0849.2622443.363.42485182.305450.693inf
7300000000571330.091352.0949.2625443.3623.42486182.306450.696inf
742521330.131350.1349.2642443.3783.4073181.998450.045inf
7518451332.551352.5549.3537444.1833.54032184.559450.85inf
7664811332.631352.6349.3568444.2123.54055184.571450.878inf
7700000045031334.131360.1349.4122444.7093.54452184.778453.376inf
782521334.871354.8749.4398444.9583.41944182.647451.625inf
792521334.871354.8749.4395444.9553.41942182.646451.622inf
8084081381.571405.5749.3418454.9743.52089188.712462.878inf
8169091382.121394.1249.3616455.1573.57667189.754459.109inf
8200000045051384.141412.1449.4335455.823.52744189.063465.041inf
8352591384.621398.6249.4507455.9793.56492189.774460.589inf
8400000008421433.451485.4549.4294466.5713.50675193.148483.496inf
8552611446.541468.5449.8806470.833.61263196.258477.991inf
8618461480148249.3333476.3083.59566198.961476.952inf
8777581480.341494.3449.3447476.4183.56976198.512480.924inf
8844561480.721500.7249.3573476.5393.50604197.358482.976inf
8977571480.791494.7949.3595476.5613.57083198.572481.067inf
9046541484.071504.0749.4691477.6193.54749198.432484.055inf
9100000045081484.371538.3749.4789477.7133.49486197.471495.092inf
9213611530153249.3548487.0473.55279202.605487.684inf
9387231530.591564.5949.3738487.2343.58704203.306498.057inf
9484981530.791588.7949.3803487.2983.48861201.447505.761inf
9584991530.981586.9849.3866487.363.48906201.473505.187inf
9600000045111533.811589.8149.4777488.263.46466201.249506.086inf
9749441585.141601.1449.5357499.2883.55031207.396504.328inf
9820110408181639f_ddd1630163649.394508.1793.56921211.665510.05inf
9921701630163649.394508.1793.56921211.665510.049inf
10037251730.241756.2449.4354528.9533.49911218.805536.901inf
10187241730.341762.3449.4382528.9823.38961216.506538.765inf
10280101785.681811.6849.6021540.7983.51219223.732548.672inf
10332791880.151914.1549.4777559.243.41534229.407569.353inf
10464831883.861915.8649.5752560.3433.49814231.55569.861inf
10564841883.961915.9649.578560.3743.49833231.563569.892inf
10641631884.221910.2249.5847560.453.51195231.884568.183inf
10741621884.231910.2349.5851560.4543.51198231.886568.188inf
10829601937.621963.6249.6826571.3653.51948236.413579.032inf
10929601937.641963.6449.683571.3713.51951236.415579.037inf
11014871985.762025.7649.6441580.643.49263239.701592.336inf
11124851999.742021.7449.9934584.7273.63177243.98591.159inf
112372033.082061.0849.5874589.6043.50189243.709597.724inf
11380092038.752066.7549.7256591.2483.51165244.388599.368inf
114372038.812066.8149.727591.2643.51174244.395599.384inf
115372038.872066.8749.7285591.2833.51185244.402599.403inf
11600000028422135.742167.7449.6685609.6213.49829251.759618.755inf
11700000050912135.862167.8649.6711609.6533.49848251.772618.787inf
11869082382.922418.9249.6441655.6853.49066270.63665.591inf
11920552383.272425.2749.6515655.7823.49117270.669667.339inf
12064822434.062478.0649.6747665.173.4739274.048677.194inf
12152602486.872524.8749.7374675.0413.48945278.412685.355inf
12252602488.82526.849.7761675.5663.49217278.629685.88inf
12349432584.092624.0949.6941692.323.47929285.344703.037inf
12480133398.213456.2149.9737832.5563.50718343.415846.766inf

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
Email :