Protein sequence
Chain 0:
X

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
10000004252-83.1257-43.1257-3.61416-29.2298-0.254561-12.0713-15.1644-3.61416
20000001853-80.6778-54.6778-4.03389-29.7219-0.271807-12.0945-20.1435-3.66717
30000000804-79.8626-53.8626-4.20329-29.929-0.30438-12.4748-20.1853-3.99313
42259-79.8602-43.8602-2.85215-26.2993-0.204485-10.9255-14.4439-2.85215
50000000644-78.7174-50.7174-3.93587-28.9997-0.282772-12.0557-18.6845-3.74845
62948-78.3769-46.3769-3.91885-28.8743-0.275521-11.9173-17.0854-3.91885
70000003425-78.335-54.335-4.35194-29.8904-0.317946-12.4955-20.7327-4.12289
80000002242-77.3239-39.3239-3.51472-27.5956-0.24896-11.4179-14.034-3.51472
92471-77.0846-45.0846-2.75302-25.3853-0.197378-10.5458-14.8471-2.75302
106610-76.7691-54.7691-4.26495-29.2929-0.314161-12.2793-20.8983-4.26495
116611-75.0992-47.0992-3.75496-27.6668-0.269774-11.5016-17.3515-3.4136
120000003765-74.7922-38.7922-3.56153-27.1092-0.252198-11.2155-14.0606-3.56153
130000000741-74.5629-50.5629-2.66296-24.5548-0.185301-10.0997-16.6512-2.57113
140000001456-74.2798-40.2798-3.71399-27.3649-0.262904-11.32-14.8392-3.71399
150000001912-73.3886-51.3886-3.86256-27.5028-0.281872-11.4931-19.2582-3.66943
160000001927-73.3098-49.3098-3.66549-27.0075-0.265267-11.2547-18.1659-3.49094
170000002917-73.1494-45.1494-4.30291-28.4486-0.304209-11.7634-17.5591-4.30291
185698-73.0988-43.0988-3.8473-27.3942-0.270294-11.3037-16.1515-3.8473
190000004797-72.1862-48.1862-3.60931-26.5936-0.261202-11.0823-17.7519-3.43744
200000000972-72.0162-48.0162-2.57201-23.7162-0.178972-9.75473-15.8126-2.3231
210000003001-71.4494-55.4494-2.10145-22.0549-0.149878-9.1463-17.1161-2.04141
220000000141-69.635-49.635-3.665-26.0961-0.269542-10.9335-18.601-3.665
230000001399-69.4846-49.4846-2.67249-23.4548-0.186563-9.65757-16.7037-2.5735
240000001115-69.3361-43.3361-4.33351-27.5161-0.306212-11.3758-17.198-4.33351
251930-68.9252-42.9252-1.6811-19.9886-0.11949-8.27997-12.4485-1.6811
268530-65.9857-45.9857-5.07582-28.0631-0.361887-11.6365-19.5573-5.07582
273821-65.8325-35.8325-3.65736-25.1198-0.256741-10.3624-13.6726-3.65736
280000003746-65.3975-43.3975-4.67125-27.1343-0.329658-11.2132-18.0062-4.67125
290000000905-65.3613-3.3613-0.860017-15.4306-0.0596768-6.34087-0.79354-0.947265
300000001284-65.1116-47.1116-1.47981-18.4434-0.104537-7.62422-13.3447-1.58809
316693-64.7359-40.7359-4.31573-26.2491-0.304775-10.8498-16.5176-4.31573
320000000968-63.8048-39.8048-1.45011-18.0732-0.102772-7.47928-11.275-1.82299
330000000297-62.5985-48.5985-1.89692-19.5161-0.135872-8.10499-15.1513-2.15857
340000002605-62.5746-50.5746-3.2934-23.4502-0.244198-9.85173-18.9532-3.2934
350000001764-62.414-36.414-1.35683-17.4192-0.0956039-7.19471-10.1629-1.45149
360000002536-62.0978-36.0978-1.32123-17.2072-0.0931189-7.10772-10.0026-1.44414
370000002567-62.0415-50.0415-2.82007-22.1416-0.205279-9.24492-17.859-2.69746
380000001207-60.8049-56.8049-3.04024-22.4007-0.223242-9.38032-20.9271-3.04024
397485-60.7873-32.7873-1.35083-17.09-0.0951502-7.05795-9.21795-1.35083
400000000292-60.6488-34.6488-1.37838-17.1793-0.0973722-7.10166-9.81456-1.63916
410000003634-59.7548-39.7548-3.98365-24.2294-0.276297-9.95499-16.1198-3.73467
426402-59.5566-7.5566-0.888904-14.6635-0.0618361-6.03069-1.86052-1.02684
430000003019-59.044-31.044-1.31209-16.5999-0.0924214-6.85554-8.72784-1.37312
440000003600-58.1841-30.1841-1.29298-16.3581-0.0910755-6.75569-8.48608-1.35312
450000003253-58.1006-24.1006-1.09624-15.4676-0.0771636-6.38643-6.41608-1.23618
467933-57.6567-45.6567-1.92189-18.5556-0.139715-7.74427-14.6937-2.05917
470000000280-57.4989-37.4989-1.47433-16.9553-0.103658-6.99799-11.0577-1.59719
480000003430-56.8325-46.8325-1.89442-18.2904-0.137034-7.62092-15.0721-1.95974
490000001509-56.7728-22.7728-1.3203-16.2051-0.0929924-6.69231-6.5002-1.35173
500000002003-56.2451-54.2451-3.51532-22.3209-0.255263-9.3122-21.5272-3.51532
510000000620-55.6213-39.6213-4.63511-24.2948-0.31931-9.95936-17.3062-4.27856
520000004110-55.14232.85774-0.73523-13.0757-0.051093-5.37580.677646-0.787747
536340-55.1269-39.1269-5.01154-24.7875-0.348389-10.1921-17.5932-4.59391
540000000629-55.1231-49.1231-5.01119-24.7858-0.372066-10.4175-22.0879-4.59359
550000000806-55.0195-49.0195-3.23644-21.3977-0.230827-8.87373-19.0642-3.23644
560000000416-54.8564-38.8564-1.61342-16.933-0.115072-7.02222-11.9942-1.8916
570000003478-54.3521-50.3521-3.19718-21.1381-0.228027-8.7661-19.5825-3.01956
580000003664-54.1179-46.1179-4.50982-23.6382-0.321854-9.80498-20.1438-4.16291
590000004785-54.0904-52.0904-3.60602-21.9326-0.267343-9.21374-21.1216-4.1608
600000000452-54.0788-52.0788-3.37993-21.4612-0.245432-8.95355-20.6675-3.37993
610000001996-53.9643-49.9643-3.17437-20.9873-0.2264-8.70356-19.4317-2.84023
622715-53.9313-43.9313-5.39313-25.0327-0.384625-10.381-20.3911-5.39313
630000002796-52.9957-24.9957-1.17768-14.8994-0.0829541-6.15328-7.0274-1.51416
640000003303-52.7256-20.7256-1.12182-14.6102-0.0785945-6.02299-5.74303-1.38752
658338-51.889-51.889-3.45927-21.0399-0.253932-8.8096-21.0399-3.45927
660000006964-51.851-45.851-3.05006-20.1654-0.217534-8.36271-17.832-3.05006
672498-51.8413-49.8413-3.45608-21.0206-0.253751-8.8021-20.2096-3.98779
685720-51.5128-49.5128-5.15128-23.9101-0.372622-9.96245-22.9818-5.15128
690000001414-51.4166-21.4166-1.11775-14.35-0.078516-5.92091-5.97721-1.42824
700000000492-50.76467.23542-0.676861-12.0376-0.0470368-4.949031.71571-0.805787
7149-50.0239-48.0239-5.55821-24.049-0.416366-10.1378-23.0875-5.55821
720000003312-49.8821-45.8821-2.93424-19.3997-0.209274-8.04517-17.8441-2.93424
732711-49.7238-37.7238-5.52487-23.9047-0.381956-9.81102-18.1357-4.97238
740000002216-49.1989-35.1989-4.09991-21.4896-0.279327-8.7769-15.3746-3.51421
750000002199-49.1272-15.1272-0.926928-13.0787-0.0650717-5.39525-4.02716-1.11653
760000001205-48.8896-22.8896-1.11113-13.8484-0.0784926-5.72471-6.48365-1.25358
770000003494-48.2341-16.2341-1.04857-13.4617-0.073656-5.55442-4.5308-1.17644
781869-48.2091-48.2091-3.21394-19.5478-0.235924-8.18484-19.5478-3.21394
790000001219-48.043-8.04304-0.857911-12.5574-0.0599791-5.17313-2.10228-1.04441
800000004131-47.8668-43.8668-4.78668-22.2178-0.334401-9.1505-20.3611-4.35152
816608-47.7936-41.7936-1.44829-14.9004-0.103738-6.18811-13.0298-1.54173
821828-47.7464-47.7464-3.6728-20.3061-0.261917-8.42071-20.3061-3.6728
830000001361-47.6915-37.6915-5.29906-22.9277-0.360988-9.36393-18.1202-4.76915
840000003200-47.01294.98714-0.701684-11.5751-0.0489147-4.763841.22789-0.783548
850000003458-45.7734-9.77341-1.0403-12.9657-0.0730609-5.34939-2.7684-1.11642
868534-44.7854-28.7854-3.73211-19.5618-0.251287-7.95819-12.5732-3.73211
870000004346-44.4697-16.4697-0.988215-12.5024-0.0696083-5.16332-4.63035-1.11174
880000002260-43.51162.48841-0.7502-11.2408-0.052109-4.62070.642854-0.820973
890000002071-43.5004-13.5004-0.925541-12.0539-0.065227-4.97895-3.74094-1.27942
900000002045-42.8278-40.8278-6.11825-22.3886-0.440996-9.31741-21.343-5.35347
910000002985-42.1695-16.1695-0.958399-11.9449-0.0677035-4.93783-4.58015-1.13972
920000004174-41.332-5.33203-0.765408-10.9351-0.0536104-4.50755-1.41068-0.826641
930000001648-41.01920.980831-0.719635-10.6585-0.0502073-4.38780.254861-0.759614
940000000619-40.72039.27966-0.616975-10.0762-0.0429931-4.146432.29624-0.714392
956609-40.493-32.493-1.19097-12.4993-0.0849416-5.18354-10.0299-1.26541
960000002913-40.0298-0.0297546-0.714817-10.4629-0.049975-4.31029-0.00777724-0.690168
970000003204-39.8764-13.8764-0.906281-11.2953-0.0640219-4.66932-3.9306-1.13933
986331-38.7686-36.7686-9.69214-24.4227-0.667043-10.0085-23.1627-9.69214
990000001495-38.725-2.72501-0.71713-10.2454-0.050229-4.22324-0.720948-0.823936
1000000004169-37.23542.7646-0.664918-9.73255-0.0464864-4.00940.722607-0.702555
1010000001531-36.8347-2.8347-0.694994-9.80615-0.0487896-4.04527-0.754655-0.856621
1020000004098-36.6951.30501-0.667182-9.64908-0.0467455-3.977870.343158-0.692358
1030000002471-36.1295-0.12949-0.821125-10.234-0.0576679-4.22233-0.0366791-1.12905
1040000004169-36.03363.96643-0.643457-9.41842-0.044986-3.879991.03674-0.655156
1050000001197-33.73842.26159-0.613426-8.87163-0.0429791-3.657370.594694-0.661537
1060000002214-33.6982.30204-0.61269-8.861-0.0429276-3.652980.605329-0.687714
1070000000612-33.15192.84805-0.602763-8.71742-0.042232-3.593790.748906-0.73671
1080000002713-32.69125.30884-0.594385-8.59626-0.041645-3.543841.39598-0.641003
1090000004350-27.76544.2346-0.495811-7.25729-0.0346636-2.98971.10683-0.555308
1100000003071-27.660524.3395-0.412843-6.81033-0.0287794-2.802855.99267-0.476905
1110000002615-26.459811.5402-0.481088-6.95771-0.033707-2.868343.03453-0.499242
1120000001202-25.805220.1948-0.403205-6.45129-0.0281375-2.656035.04871-0.48689
1130000000664-25.52786.47218-0.455854-6.67244-0.0318701-2.748761.69169-0.510556
1140000001141-25.184412.8156-0.457899-6.62234-0.0320823-2.730093.3699-0.484316
1150000004161-22.38129.61883-0.399664-5.84997-0.0279417-2.409942.51416-0.486547
1160000002837-0.26575543.7342-0.00421833-0.0667884-0.000294275-0.02749410.9911-0.00511067
11700000008200.025775950.02580.0003905440.006378222.72146e-050.0026246812.37880.000452209
11800000010594.8426270.84260.06289121.138280.004357790.4675316.65190.0701829
11900000028925.0536663.05370.06738211.198360.004682550.4926814.95170.0828469
12063985.3581753.35820.08243341.332640.005742270.54832613.27080.094003
12164007.8957659.89580.1178471.944030.008197970.79952414.7470.138522
122000000142410.762476.76240.1362332.508220.009463181.0310617.88980.14161
123000000338720.160566.16050.3150085.040130.02198272.0750516.54010.380387
124000000237921.48283.4820.2826575.071490.01961372.0840219.70860.29836
125000000261322.492970.49290.3460455.594240.02410532.301817.53240.387809
126000000417322.795770.79570.3561835.698930.0248562.3462817.69890.414468
127000000251025.332875.33280.3838316.268570.02674682.5795618.6410.477978
128000000191026.63880.6380.3649056.373740.02538832.6214819.29440.429646
129000000152926.697476.69740.4045066.606240.02818752.7185118.97870.494396
130000000289627.379381.37930.3750596.551110.02609482.6944319.47180.448841
131000000366128.772280.77220.4294367.084050.02987352.9134719.88710.479537
132000000221231.054189.05410.4140547.363730.02882643.029321.1170.463493
133000000127832.717180.71710.503348.137120.03506253.3480920.07530.519319
134000000260636.327288.32720.5421978.944180.03771763.6784921.74720.595528
135000000162138.610390.61030.5762739.506290.04008813.9096722.30930.702005
136000000211340.314492.31440.6017079.925870.04185744.0822322.72890.732989
137000000144540.474992.47490.5865939.868160.0409184.0622122.54620.642459
138000000156744.544990.54490.67492311.02260.04743714.5488822.40520.768015
139000000160044.5774102.5770.59436610.57050.04130394.3458424.32380.707578
140000000116945.205197.20510.67470311.130.04693534.5774623.9330.837132
141000000318745.2884101.2880.61200610.78720.04259434.437224.12580.767601
142000000379746.9732100.9730.69078211.50840.04797414.7304524.73830.770052
143000000310448.6881110.6880.60860111.29950.04236164.6480725.68840.695544
144000000037648.801108.8010.62565411.42170.04375984.7059225.46450.697157
145000000158649.4697113.470.65091711.67890.04516734.7991826.78810.810978
146000000416351.9024103.9020.77466312.7790.0538895.2556325.5820.879702
147000000133754.7856116.7860.71150112.87760.04938845.292427.4510.856025
148000000356161.7616113.7620.92181515.20640.06412556.2539728.00941.02936
149000000307362.3811126.3810.81014514.6630.05613586.0225729.70650.878608
150000000337163.1203111.120.95636815.6190.06664336.4273427.49661.08828
151000000308863.7512117.7510.87330415.25390.06076036.2738228.17461.08053
152000000273268.6331126.6330.91510916.27470.06359326.6910330.0281.08942
153000000361174.509156.5090.76813416.21630.05316146.6579134.06291.03485
154000000690478.0951140.0951.0142218.35660.07027657.5396732.93011.2396
155000000465181.6949143.6951.0609719.20280.07351597.8872133.77621.33926
156000000417283.2834153.2830.96841118.8680.06708857.7491634.72661.173
157000000207285.52153.521.0825319.93080.07493338.1834535.77851.20451
158000000024687.7899151.791.0973720.37420.07625178.3761835.22731.37172
159000000248287.8938157.8941.0220219.91250.07080248.1781435.77111.1565
160000000087189.6094159.6091.0419720.30110.07218448.3377736.15981.24457
161000000201492.7832154.7831.1744721.62350.08202198.9047736.07291.38482
1620000000225101.725155.7251.4327424.56630.10020110.121437.60721.78464
1630000002906110.289172.2891.4323225.92390.099246910.647840.49731.5108
1646401118.205192.2051.3432426.57510.093115210.916843.21191.44152
1650000001711118.845192.8451.277926.23130.088460310.770542.56451.56375
1660000000798126.075202.0751.4491428.45260.10106311.711645.60431.57594
1670000003305137.144207.1441.5946931.07010.11047512.760646.92871.80452
1680000001987139.937215.9371.4886930.77670.10293412.63247.49161.84127
1690000003595147.348225.3481.5510432.29270.10727913.255749.38711.88908
1700000000474151.732217.7321.8063334.64580.12525614.233749.71592.1676
1710000000198155.299229.2991.7647634.91460.12214614.335251.55141.94123
1720000001532164.197234.1971.9547237.4920.13351815.325853.47552.48783
1730000000464165.227243.2271.7577336.33880.12171314.922253.49361.85648
1740000003212201.84279.842.1246344.23490.14695218.157861.32932.46146
1750000001577259.175335.1752.7571857.00110.19091923.40773.7162.97902

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 :