Protein sequence
Chain A:
LGGXMLGSAMSRPIIHFGSDXEDRXXRENMHRXPNQVXXRPVDEXSNQNNFVHDCVNITIKQHTVTTTTKGENFTETDVKMMERVVEQMCITQXERESQAXXQR

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
11798-49.5371-39.5371-6.19214-24.7686-0.434125-10.2131-19.7686-4.95371
2856-49.4123-43.4123-5.49026-23.755-0.404488-9.95846-20.8705-4.94123
3365-48.6566-38.6566-6.95095-25.4356-0.471835-10.3759-20.2081-6.08208
4321-48.5731-40.5731-4.41574-21.8406-0.323454-9.13836-18.2435-3.73639
50000001991-47.3514-39.3514-4.73514-21.9786-0.342729-9.1595-18.2653-4.30467
60000005588-46.5751-42.5751-5.82189-23.2876-0.422995-9.71734-21.2876-4.65751
71706-45.1912-43.1912-5.6489-22.5956-0.417919-9.48564-21.5956-5.02125
8829-44.8537-40.8537-4.98375-21.5634-0.367298-9.04076-19.6404-4.48537
9829-44.6912-40.6912-4.96569-21.4853-0.365967-9.00801-19.5623-4.46912
100000000192-43.9311-39.9311-4.88124-21.1199-0.365654-8.90304-19.1969-4.88124
110000004510-43.8986-37.8986-4.87762-21.1042-0.348103-8.75393-18.2197-3.99078
121429-43.7168-37.7168-4.37168-20.2915-0.325831-8.53944-17.5066-3.97425
132894-43.2778-37.2778-3.93434-19.4596-0.292031-8.1781-16.7617-3.93434
142338-42.8513-36.8513-4.76126-20.6008-0.324351-8.41359-17.7163-4.76126
153479-42.84-32.84-6.11999-22.3949-0.403853-9.04983-17.1673-4.75999
160000002683-42.2749-40.2749-6.03927-22.0995-0.449216-9.29408-21.054-5.28436
171685-42.2289-42.2289-4.6921-20.3015-0.357484-8.60648-20.3015-4.6921
18494-42.1151-40.1151-5.26439-21.0575-0.389471-8.83996-20.0575-5.26439
192268-42.1125-40.1125-4.67917-20.2456-0.344732-8.48727-19.2841-4.21125
20181-42.0271-42.0271-4.20271-19.5073-0.310989-8.1897-19.5073-3.50226
210000006602-41.9792-37.9792-4.19792-19.485-0.30388-8.12065-17.6284-3.81629
22560-41.8762-23.8762-4.18762-19.4372-0.275237-7.84416-11.0823-3.48968
2349-41.7023-39.7023-4.63358-20.0484-0.347102-8.45134-19.0869-4.63358
241702-41.393-41.393-5.17413-20.6965-0.365902-8.55867-20.6965-4.59923
25828-41.0452-39.0452-5.13064-20.5226-0.386788-8.6696-19.5226-5.13064
26450-40.9083-40.9083-5.84404-21.3851-0.425764-8.93162-21.3851-5.84404
272385-40.744-32.744-3.704-18.3203-0.264369-7.5994-14.7231-3.13415
280000003391-40.4405-36.4405-3.67641-18.1838-0.269223-7.60762-16.3853-3.67641
290000000507-40.3916-32.3916-3.67196-18.1619-0.267133-7.58176-14.5647-3.10705
302518-40.2099-34.2099-5.02624-20.105-0.34324-8.21778-17.105-5.02624
310000002608-40.2081-36.2081-3.65528-18.0793-0.267676-7.56389-16.2808-3.35068
321221-39.7243-35.7243-3.6113-17.8618-0.260953-7.43974-16.0632-3.31036
332971-39.6537-31.6537-3.30448-17.3204-0.241503-7.24153-13.826-3.05029
34181-39.5996-39.5996-3.95996-18.3805-0.293026-7.71666-18.3805-3.29996
35455-39.5724-35.5724-3.59749-17.7935-0.267028-7.47792-15.9949-3.59749
361430-39.5723-35.5723-3.95723-18.3678-0.299441-7.76898-16.5112-3.95723
372284-39.5319-35.5319-7.90637-23.1184-0.438366-8.81544-20.7792-7.90637
381040-39.459-33.459-6.57651-21.7152-0.447869-8.86777-18.4132-6.57651
391164-39.4555-29.4555-4.93194-19.7277-0.339677-8.08649-14.7277-4.38394
40491-39.4018-33.4018-3.58199-17.7168-0.258977-7.38071-15.0189-3.28349
41172-39.2091-35.2091-7.84181-22.9296-0.544102-9.42217-20.5904-6.53484
422233-38.788-28.788-4.8485-19.394-0.328322-7.90494-14.394-4.30978
432582-38.5674-28.5674-4.82093-19.2837-0.256617-7.25396-14.2837-4.82093
441258-38.2429-30.2429-3.47663-17.1957-0.252922-7.17843-13.5985-3.18691
450000002085-38.1932-26.1932-3.47211-17.1734-0.244421-7.09094-11.7776-3.18277
461700-37.5735-29.5735-4.17484-18.0635-0.28651-7.39551-14.2175-3.75735
47296-37.0728-35.0728-3.37026-16.6696-0.234448-6.85571-15.7703-3.0894
48296-36.9453-34.9453-3.35866-16.6122-0.233642-6.83214-15.713-3.07878
49307-36.8901-26.8901-4.0989-17.7349-0.281231-7.26041-12.9274-3.68901
502516-36.8885-34.8885-9.22213-23.2383-0.391648-8.10761-21.9784-9.22213
51850-36.8644-30.8644-3.35131-16.5759-0.245485-6.93553-13.878-3.35131
521679-36.8013-28.8013-3.06677-16.0744-0.224188-6.72118-12.5801-2.83087
530000001570-36.2577-32.2577-3.29616-16.3031-0.241377-6.82075-14.5045-3.02148
541682-35.9556-35.9556-3.26869-16.1672-0.246039-6.8262-16.1672-3.26869
551482-35.786-23.786-3.25327-16.091-0.229016-6.64401-10.6952-2.98216
56781-35.7345-31.7345-3.9705-17.1794-0.28106-7.10654-15.2564-3.24859
572507-35.4449-31.4449-3.22226-15.9376-0.236032-6.66846-14.139-3.22226
582722-34.7881-26.7881-2.89901-15.1951-0.210544-6.33969-11.7008-2.67601
591754-34.7642-30.7642-3.16038-15.6315-0.234582-6.56931-13.8329-3.16038
601476-34.0801-26.0801-3.09819-15.3239-0.223875-6.38267-11.7268-3.09819
612515-33.2992-33.2992-4.1624-16.6496-0.296763-6.90387-16.6496-4.1624
621259-33.2826-27.2826-3.02569-14.9653-0.223092-6.27537-12.2675-2.77355
631680-33.1828-25.1828-2.76524-14.4939-0.202145-6.06033-10.9996-2.55253
648076-33.0298-19.0298-3.30298-15.3311-0.220069-6.21523-8.83284-3.00271
652519-32.961-24.961-3.66233-15.846-0.257006-6.53604-12-3.66233
661428-32.774-26.774-2.97945-14.7366-0.221216-6.19381-12.0388-2.73116
671748-32.7552-26.7552-3.63947-15.7471-0.251673-6.46347-12.8626-2.7296
681594-32.3976-24.3976-2.49212-13.7784-0.181825-5.7574-10.3761-2.31411
692523-32.0138-26.0138-2.4626-13.6152-0.177661-5.66791-11.0634-2.2867
702506-31.4238-27.4238-3.14238-14.5856-0.230742-6.10775-12.729-2.85671
711474-29.9159-21.9159-2.71963-13.4515-0.196521-5.60279-9.85438-2.71963
720000002780-29.7908-27.7908-2.48257-13.0123-0.183738-5.46329-12.1388-2.2916
732525-29.3854-25.3854-2.93854-13.6395-0.215707-5.71096-11.7829-2.93854
74204-28.307-24.307-2.17746-12.0387-0.158905-5.03085-10.3375-1.88713
751908-27.3463-23.3463-2.10356-11.6301-0.153512-4.86012-9.92897-1.95331
76896-27.1915-25.1915-3.02128-13.0723-0.218976-5.45031-12.1108-2.71915
771030-26.2849-20.2849-1.87749-10.9059-0.135305-4.53846-8.41646-1.87749
781808-26.2297-26.2297-2.62297-12.1747-0.184508-5.02574-12.1747-2.62297
792012-25.5036-17.5036-1.96182-10.8464-0.115386-4.21813-7.44412-1.82169
80373-24.3461-10.3461-2.02884-10.6341-0.138225-4.34324-4.51906-1.739
818012-24.0459-14.0459-1.71756-9.97696-0.12134-4.12441-5.82783-1.50287
822247-23.7341-23.7341-1.8257-10.0939-0.14112-4.29976-10.0939-1.8257
832476-23.5458-7.54582-2.14053-10.5872-0.147009-4.33568-3.39294-1.96215
84595-23.4376-7.43764-1.95314-10.2373-0.134535-4.19651-3.24869-1.8029
85204-23.3493-19.3493-1.7961-9.93023-0.131074-4.14975-8.22907-1.66781
861529-22.8257-16.8257-1.63041-9.47068-0.117498-3.94118-6.9812-1.63041
871486-22.7968-8.79684-1.89974-9.95744-0.130123-4.07413-3.84237-1.62835
881475-22.7378-14.7378-2.06707-10.2239-0.149367-4.25844-6.62677-2.06707
891193-22.4714-22.4714-1.87262-9.81529-0.136857-4.1037-9.81529-1.87262
90101-21.8804-13.8804-2.18804-10.156-0.149653-4.15335-6.44271-2.18804
917601-21.8294-17.8294-1.55924-9.05731-0.113598-3.78284-7.39766-1.45529
921910-21.8175-17.8175-1.55839-9.05236-0.113536-3.78077-7.3927-1.55839
931484-19.8589-15.8589-1.32392-8.05237-0.0963134-3.36149-6.43045-1.32392
942015-19.4982-9.49818-1.62485-8.51662-0.114531-3.51806-4.14871-1.62485
950000002064-19.376-9.37601-1.76146-8.71231-0.125619-3.61295-4.21587-1.76146
962019-19.2177-3.21768-1.60147-8.39409-0.112883-3.46745-1.40545-1.60147
97482-18.6202-8.62017-1.69274-8.37245-0.11484-3.41471-3.87601-1.43232
98882-18.5123-14.5123-1.68294-8.32397-0.116295-3.41582-6.52539-1.5427
992188-18.2147-18.2147-1.30105-7.55754-0.0978183-3.18974-7.55754-1.30105
1000000002803-17.9492-15.9492-1.19661-7.27803-0.0901053-3.07336-6.46706-1.19661
1011465-17.6116-13.6116-1.35474-7.49002-0.0945831-3.08416-5.78886-1.1741
1021028-17.369-9.36904-1.579-7.80989-0.108437-3.19823-4.21273-1.33608
1032348-17.2583-11.2583-1.07865-6.84898-0.079079-2.86651-4.46788-1.07865
1041480-16.3891.61102-1.26069-6.97008-0.0853042-2.840260.685149-1.02431
1051374-14.8895-8.8895-1.24079-6.50359-0.0885079-2.69721-3.88285-1.14535
106928-14.6088-4.60876-0.913048-5.79749-0.0663004-2.41869-1.82899-0.859339
1070000001672-14.1053-14.1053-1.2823-6.34237-0.0926591-2.64171-6.34237-1.2823
1080000000138-13.6429-13.6429-1.24026-6.13444-0.0908241-2.56648-6.13444-1.24026
109870-13.354-11.354-0.890265-5.41477-0.0660571-2.27534-4.60381-0.890265
1100000000610-13.2331-13.2331-0.945223-5.4906-0.0710854-2.31758-5.4906-0.945223
1111350-13.1322-13.1322-0.938013-5.44872-0.0705273-2.29973-5.44872-0.938013
1122522-12.8497-10.8497-0.917838-5.33153-0.0675626-2.23442-4.5017-0.917838
113869-12.1545-10.1545-0.759656-4.82352-0.056223-2.02518-4.02982-0.759656
1141175-11.9084-9.90838-1.08258-5.35453-0.0772048-2.2205-4.45525-0.992365
1152352-11.3458-11.3458-0.94548-4.95572-0.0674428-2.05526-4.95572-0.94548
1160000003864-10.3088-8.3088-0.6443-4.09105-0.0476853-1.71765-3.29735-0.6443
1171069-9.91348-9.91348-0.708106-4.11323-0.0510478-1.71189-4.11323-0.708106
1181066-9.221090.778913-0.709314-3.92164-0.0511845-1.632680.331264-0.614739
1197729-7.369772.63023-0.491318-2.9883-0.0353966-1.243441.0665-0.491318
120893-6.38624-6.38624-0.425749-2.58949-0.0312527-1.08424-2.58949-0.425749
1217599-5.99521-1.99521-0.39968-2.43094-0.0290761-1.0148-0.809017-0.39968
1221619-2.961259.03875-0.227788-1.25939-0.0154099-0.5131563.84409-0.211518
123943-1.563790.436211-0.142163-0.703149-0.0101384-0.2915920.19614-0.130316
12414810.15605910.15610.01418720.07017120.001011770.02909964.566610.0141872
12500000055740.79962922.79960.06663580.349270.004486650.1420919.958660.0666358
1265494.4734112.47340.2795881.775270.02012940.7385324.950070.279588
1279414.542476.542470.4129522.04250.02944990.8470112.941780.412952
12812205.0316711.03170.3594052.08770.02617280.8718154.577180.359405
12916135.2678721.26790.3762762.185710.02605120.8974978.824320.351191
1303235.3654615.36550.3576972.175590.02576480.9052046.230390.357697
13110596.295798.295790.4197192.552820.03081011.068883.363780.419719
13200000018319.6424511.64240.8765864.335670.06251431.797985.234960.803537
133746612.563422.56340.8375635.094230.05974352.112699.149030.785215
13444915.692615.69261.12096.511070.08166262.719396.511071.1209
1359216.018720.01871.144196.646370.08161152.756368.306031.14419
136170116.948932.94891.303767.208190.08028082.8464114.01281.12993
13765417.05125.0511.136746.913860.08187862.8766710.15771.13674
138000000059117.700627.70061.180047.177230.08499752.9862511.2321.18004
139552718.423528.42351.315967.644130.09487823.1815311.79331.31596
14086718.578924.57891.238597.533380.09092083.154299.966261.23859
14137218.607534.60751.431357.91360.09785193.235814.71821.43135
142207320.697626.69761.592128.80250.1202133.7204711.35421.59212
143163621.289823.28981.419328.63260.1062843.638639.443561.41932
144000000458121.759733.75971.81339.504410.1207823.8527414.74591.8133
145000000519821.77521.7751.555369.034750.1133153.773429.034751.55536
14676422.429442.42941.725349.5390.1191673.9137818.04481.6021
14765522.876430.87641.52519.275940.1098523.8594712.51981.5251
14828823.295127.29511.226068.729990.09163013.6772410.2291.22606
14991423.579335.57931.473719.357460.09651473.7718314.11971.38702
150252024.457130.45711.7469310.14760.1285084.2518612.6371.74693
151000000106624.71226.7121.6474710.02020.1209354.1955510.83121.64747
152235724.813134.81311.550829.847080.1158134.1467313.81561.55082
153000000376925.755325.75531.7170210.44330.126044.3726810.44331.71702
154000000156927.573529.57351.6219710.72360.1197544.4987411.50151.62197
155232128.178530.17851.5654710.75210.1153744.5079811.51531.56547
156148328.570642.57062.0407611.85430.1440814.8994617.66312.04076
157177628.65836.6581.9105311.62020.1416434.8815914.86411.91053
158127228.79128.7911.919411.67420.1408964.8880711.67421.9194
1598430.157832.15781.7739911.72870.1321584.9351212.50651.77399
16092130.158638.15862.0105712.22870.1475895.1202615.47252.01057
161152530.225130.22512.0150112.25570.1479145.1315512.25572.01501
16228630.690434.69041.7050211.71060.1277684.9371413.23691.70502
16386031.2341.231.8370612.14570.1368325.1102716.03481.735
164105731.796333.79632.1197512.89280.1556035.398313.70372.11975
16594631.823435.82342.273113.20390.1621335.4758814.86362.2731
166178632.101940.10192.0063712.73960.1430935.2831615.91442.00637
167784433.281735.28172.0801113.20790.1510465.5102714.00162.08011
16891334.087544.08752.0051513.2570.1436915.5064717.14611.89375
169000000527834.284238.28421.9046813.08190.1392245.4697414.60811.90468
17085334.462842.46282.1539213.67660.162385.7775616.85142.15392
171106734.961644.96162.3307714.17620.1679185.8987518.2312.1851
172177735.787545.78752.3858314.51110.1751356.0759218.56592.38583
17385436.174644.17462.2609114.35590.1704456.0645317.53072.26091
174217936.47438.4742.1455314.18510.156315.9244914.9632.14553
175180237.271753.27172.1924514.49540.147775.8990520.7182.19245
17630538.939144.93911.9469614.34530.1440746.0226216.55571.94696
177000000744139.366851.36682.1870515.02130.1611566.2975119.60012.18705
178112040.143648.14362.5089715.9310.1805366.6262119.10582.50897
179000000304940.305640.30562.8789716.72330.2054356.9364216.72332.87897
180214940.405952.40592.5253716.03510.1850716.7103120.79732.52537
18130140.412740.41272.6941816.38650.197776.8611716.38652.69418
182120140.883456.88342.4049115.90.1701576.576322.12262.15176
183132442.214550.21452.2218115.82010.1646826.6454218.81822.22181
184103242.382454.38242.4930816.4830.1749436.7986621.14992.49308
185189743.393143.39312.4107316.55760.1747546.9038216.55762.41073
186625245.236351.23632.8272717.9520.2092097.5367620.33312.66096
187000000087445.630161.63012.8518818.10830.205217.5318324.45792.85188
188132046.187446.18743.0791618.72810.226037.8415918.72813.07916
189242850.933756.93372.6807219.08770.1972497.998521.33632.68072
190773051.393663.39363.212120.39560.2292258.4597925.15783.2121
19118251.790961.79092.7258419.4090.1937898.0404323.15652.72584
192000000052853.233259.23322.8017519.94950.2077778.3814822.1982.80175
193122753.626353.62633.3516421.28160.2433788.8786221.28163.35164
194000000155154.505254.50523.0280720.79760.2194598.6711520.79763.02807
19592256.194166.19413.5121322.30070.2527199.2755626.26923.30554
196229556.563362.56332.9770221.19750.2224898.9287923.4462.97702
197175956.766660.76663.5479122.52780.2600099.4273824.11523.54791
198138856.801160.80112.9895321.28650.2234248.9663222.78562.98953
199149857.599763.59973.1999821.97840.2387679.2527724.26783.19998
20080758.078970.07893.2266122.16120.2377579.2908826.74013.22661

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 :