Protein sequence
Chain A:
MSTILKWAGNKTAIMSELKKHLPAGPRLVEPFAGSCAVMMETDXPSXLVADINPDLINLXKKVAADCESFISRARVLFEIANREVAXXNIRQEFNXSTEITDFMKAVXFLXLNRHGXRGLCRXNKSGHFNIPXGXXKNPXFPEKELRTFAEKAQRATFVCASFDETLAMLKAGDVVXCDPPXDGTFSGXHTDGFTEDDQXHLASVLEHRSSEGHPVIVSNSDTSLIRSLXRNFTHHXIKAKRSIGVAAGESKSATEIIAVSGPRCWVGFDPSRGVDSSAVXGVRA

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
10000002683-61.7144-59.7144-8.81634-32.2617-0.655782-13.5678-31.2162-7.7143
20000003512-60.478-60.478-6.71978-29.0748-0.516261-12.3601-29.0748-6.71978
33415-60.4738-30.4738-2.41895-20.6817-0.155286-8.28112-10.4219-2.0853
4395-60.4384-50.4384-6.71538-29.0558-0.464261-11.9251-24.2483-6.71538
5494-59.3834-57.3834-7.42292-29.6917-0.549165-12.4646-28.6917-7.42292
6319-59.1439-51.1439-8.44913-30.9179-0.517897-12.1905-26.7359-8.44913
7279-58.4458-42.4458-4.1747-24.2499-0.297767-10.0568-17.6113-3.89639
8192-57.467-39.467-5.7467-26.6738-0.377709-10.7646-18.3189-3.83113
90000005588-57.1688-53.1688-7.1461-28.5844-0.519207-11.9276-26.5844-6.35209
10376-56.496-54.496-7.062-28.248-0.517713-11.8225-27.248-6.27733
11374-56.3962-54.3962-7.04953-28.1981-0.516799-11.8016-27.1981-6.26625
12579-56.2866-48.2866-3.51792-22.3374-0.226684-8.95525-19.1626-3.51792
132019-55.8514-39.8514-4.65428-24.3954-0.328067-10.0773-17.4067-4.65428
14297-55.6419-45.6419-6.18243-26.7498-0.427357-10.9782-21.9423-6.18243
15560-55.4537-37.4537-5.54537-25.7393-0.364477-10.3875-17.3845-3.96098
16369-55.1447-41.1447-6.12719-26.5108-0.414161-10.7992-19.7803-4.2419
177562-55.1344-55.1344-5.51344-25.5911-0.420322-10.8512-25.5911-5.51344
18375-55.089-53.089-6.88612-27.5445-0.50482-11.528-26.5445-6.121
19217-54.925-40.925-2.38804-19.3135-0.17255-8.04423-14.3906-2.28854
20298-54.7573-40.7573-4.97793-24.6213-0.377225-10.419-18.3263-4.5631
21450-54.71-54.71-7.81571-28.6001-0.569409-11.945-28.6001-7.81571
22489-54.3968-50.3968-5.43968-25.2487-0.399553-10.574-23.3921-5.43968
23456-54.2573-50.2573-7.75104-28.3634-0.541955-11.6849-26.2724-6.78216
240000001114-54.1846-42.1846-4.51538-23.6673-0.320281-9.79702-18.4258-3.18733
25322-53.9787-47.9787-8.99645-29.7056-0.544414-11.6625-26.4037-8.99645
260000000192-53.9612-49.9612-5.99569-25.9418-0.449138-10.9357-24.0188-5.99569
275000-53.9283-39.9283-2.83833-20.21-0.208812-8.46831-14.9634-2.56801
28587-53.8836-27.8836-2.56589-19.5307-0.185531-8.1366-10.1067-2.44926
29856-53.4223-47.4223-5.93581-25.6828-0.437314-10.7666-22.7983-5.93581
300000004843-52.9972-38.9972-5.88857-25.4784-0.389267-10.3019-18.7479-4.0767
31156-52.858-38.858-4.40484-23.0879-0.303593-9.46611-16.9728-3.52387
32307-52.8276-42.8276-5.86973-25.3969-0.402729-10.3971-20.5894-4.4023
33455-52.7023-48.7023-4.79112-23.6973-0.355626-9.95904-21.8987-4.79112
34315-52.6228-48.6228-8.77046-28.9594-0.530739-11.3695-26.7581-8.77046
35198-52.5948-40.5948-4.04576-22.3681-0.287084-9.26044-17.2646-3.09381
360000004120-52.5093-40.5093-4.37577-22.9355-0.298138-9.36763-17.6941-3.28183
370000002317-52.3719-42.3719-4.76108-23.5487-0.341902-9.78812-19.0523-3.49146
38270-52.3267-42.3267-5.23267-24.2879-0.355621-9.91162-19.6463-3.27042
39363-52.251-44.251-7.46443-27.3146-0.506691-11.1424-23.1326-6.53138
40615-52.2479-44.2479-3.07341-20.3198-0.223091-8.47631-17.2085-2.74989
41371-52.2257-42.2257-6.52821-26.1128-0.453616-10.7354-21.1128-5.80286
422572-52.1236-50.1236-5.21236-24.1936-0.38262-10.1301-23.2653-5.21236
43672-52.1042-42.1042-5.78936-25.0491-0.394359-10.2301-20.2416-3.72173
44314-51.9074-41.9074-6.48842-25.9537-0.354898-9.85191-20.9537-6.48842
453580-51.6689-47.6689-5.74099-24.8398-0.416235-10.3578-22.9168-5.16689
46277-51.5483-39.5483-4.29569-22.5158-0.306419-9.33788-17.2743-4.29569
47691-51.5423-39.5423-5.72692-24.7789-0.387227-10.0948-19.0099-4.68566
480000004846-51.4653-31.4653-3.67609-21.3536-0.25196-8.73883-13.0554-2.85918
49315-51.4626-47.4626-8.5771-28.321-0.519038-11.1189-26.1197-8.5771
50365-51.4491-41.4491-7.34987-26.8954-0.498914-10.9714-21.6678-6.43113
51321-51.2964-43.2964-4.66331-23.0651-0.341589-9.65071-19.468-4.2747
526693-51.2673-27.2673-3.41782-20.7879-0.241365-8.59247-11.0563-3.41782
530000004121-51.2193-39.2193-3.93994-21.7831-0.263827-8.84562-16.6796-3.20121
54314-51.1971-41.1971-6.39963-25.5985-0.350042-9.71709-20.5985-6.39963
55595-51.1823-35.1823-4.2652-22.3559-0.293794-9.16419-15.3673-3.1989
568076-51.1684-37.1684-5.11684-23.7503-0.340923-9.62838-17.252-3.65488
57664-51.0857-39.0857-4.25715-22.3138-0.290056-9.11368-17.0723-3.40572
5849-51.0725-49.0725-5.67472-24.5531-0.425094-10.3503-23.5916-5.67472
590000003418-51.0178-35.0178-4.25148-22.2841-0.289568-9.10049-15.2954-3.18861
6048-50.9149-46.9149-8.48582-28.0195-0.577895-11.4423-25.8183-8.48582
61305-50.8923-44.8923-2.54461-18.7489-0.1883-7.87139-16.5385-2.42344
62728-50.8796-38.8796-3.39197-20.6306-0.254111-8.69701-15.7649-3.17997
630000000057-50.7503-28.7503-1.87964-16.9168-0.130678-6.956-9.58343-1.75001
64561-50.7342-12.7342-2.3061-18.1062-0.162339-7.4761-4.54462-2.20584
650000005541-50.6772-34.6772-2.4132-18.3685-0.1795-7.72497-12.5691-2.4132
66628-50.6014-38.6014-6.32518-25.3007-0.428354-10.3128-19.3007-6.32518
67370-50.5797-44.5797-7.22567-26.4409-0.490484-10.786-23.3044-6.32246
681903-50.5743-36.5743-3.61245-20.984-0.255207-8.67463-15.1752-3.37162
693479-50.5712-40.5712-7.22446-26.4365-0.476736-10.683-21.2089-7.22446
7088-50.2748-38.2748-2.79304-19.1834-0.209264-8.0872-14.6046-2.79304
71278-50.1074-30.1074-3.13171-19.8851-0.223363-8.24654-11.9481-2.9475
722953-50.0867-40.0867-3.33911-20.3091-0.242866-8.47755-16.2543-3.33911
73378-50.0646-40.0646-4.55133-22.5113-0.32266-9.31684-18.0148-3.57604
74572-50.043-46.043-2.63384-18.7539-0.199939-7.94075-17.2549-2.63384
752013-50.0005-34.0005-4.5455-22.4824-0.319983-9.28308-15.2881-4.5455
762357-49.9736-39.9736-3.12335-19.832-0.233247-8.35152-15.8635-2.93962
77270-49.6978-39.6978-4.96978-23.0677-0.337754-9.41366-18.4261-3.10611
78372-49.6537-33.6537-3.81952-21.1173-0.261116-8.63467-14.3126-3.10336
797652-49.6027-41.6027-3.30685-20.1129-0.238191-8.36845-16.8691-3.10017
800000001028-49.5773-35.5773-3.54124-20.5703-0.251422-8.51771-14.7615-2.60933
817693-49.5727-39.5727-4.13106-21.6529-0.284655-8.87704-17.285-3.30485
820000005574-49.4507-27.4507-4.12089-21.5996-0.277464-8.7872-11.9902-3.09067
83234-49.4444-43.4444-4.12036-21.5968-0.316513-9.18068-18.9761-4.12036
846521-49.4292-43.4292-8.2382-27.2019-0.548994-11.0284-23.9-8.2382
857653-49.1612-41.1612-3.07258-19.5096-0.219227-8.09182-16.3348-2.73118
865534-49.1072-35.1072-4.46429-22.0808-0.310345-9.07915-15.7857-4.46429
8748-49.0656-45.0656-8.1776-27.0018-0.556906-11.0267-24.8006-8.1776
88155-48.9761-34.9761-4.08134-21.3923-0.281297-8.7709-15.2772-3.26507
89829-48.8862-44.8862-5.4318-23.502-0.400319-9.85356-21.579-4.88862
907963-48.8778-38.8778-6.10972-24.4389-0.41391-9.96268-19.4389-5.43086
910000004510-48.8727-42.8727-5.4303-23.4955-0.387546-9.74583-20.611-4.44297
92458-48.7506-48.7506-3.48219-20.2273-0.261878-8.53794-20.2273-3.48219
935527-48.6934-38.6934-3.4781-20.2035-0.250764-8.40883-16.0544-3.24623
940000002780-48.6727-46.6727-4.05606-21.2598-0.300193-8.92601-20.3862-3.74406
950000006353-48.6654-40.6654-2.3174-17.6393-0.169361-7.37481-14.7396-2.3174
967601-48.6079-44.6079-3.47199-20.1681-0.25295-8.42331-18.5084-3.24053
970000000169-48.6073-40.6073-4.86073-22.5615-0.354337-9.42482-18.8482-3.73902
98373-48.5549-34.5549-4.04624-21.2083-0.27567-8.66201-15.0932-3.23699
992894-48.4669-42.4669-4.40608-21.7929-0.327046-9.15869-19.095-4.40608
1002722-48.4661-40.4661-4.03884-21.1695-0.293325-8.83232-17.6752-3.46186
1017469-48.4474-42.4474-4.84474-22.4873-0.350769-9.37247-19.7024-4.03729
102498-48.4283-36.4283-2.20129-17.2832-0.162894-7.25607-13.0007-2.10558
103335-48.4191-42.4191-2.84818-18.8307-0.2085-7.87734-16.4973-2.84818
104204-48.3297-44.3297-3.71767-20.5542-0.271305-8.58938-18.853-3.45212
1050000006602-48.3277-44.3277-4.83277-22.4317-0.349836-9.34872-20.5751-4.39343
10684-48.3269-46.3269-2.84276-18.7949-0.21178-7.90838-18.017-2.84276
107318-48.3193-40.3193-6.90276-25.2593-0.317298-9.04835-21.0773-6.90276
108515-48.176-46.176-2.2941-17.4619-0.171262-7.3526-16.737-2.2941
109321-48.1225-40.1225-4.37477-21.638-0.320453-9.05358-18.0408-4.01021
11044-48.0823-40.0823-6.01028-24.0411-0.406884-9.79821-20.0411-6.01028
111233-48.0721-48.0721-2.67067-18.3429-0.201709-7.75361-18.3429-2.67067
112589-48.0274-44.0274-4.80274-22.2924-0.340215-9.22382-20.4357-4.36613
1135001-48.0122-38.0122-3.00076-19.0537-0.224092-8.02374-15.0852-2.82425
114487-47.9922-35.9922-1.91969-16.4131-0.142677-6.90078-12.3092-1.91969
115379-47.9334-37.9334-4.35758-21.553-0.299254-8.82617-17.0565-3.68718
116421-47.9317-45.9317-3.99431-20.9361-0.299169-8.82512-20.0625-3.68705
117590-47.9217-43.9217-4.35652-21.5477-0.308786-8.91745-19.7492-4.35652
1187530-47.8945-25.8945-2.52076-17.9488-0.174-7.36275-9.70413-2.08237
1196610-47.8847-25.8847-2.66026-18.2714-0.195958-7.65923-9.87685-2.66026
1202582-47.846-37.846-5.98075-23.923-0.318354-8.99912-18.923-5.98075
121595-47.8344-31.8344-3.9862-20.8936-0.274576-8.56474-13.9049-2.98965
122320-47.8065-37.8065-5.97582-23.9033-0.322416-9.03227-18.9033-5.97582
123364-47.7592-39.7592-6.82275-24.9665-0.463133-10.1845-20.7844-5.9699
1240000004841-47.7463-29.7463-4.77463-22.1619-0.313819-8.94375-13.807-3.41045
1250000004159-47.7345-41.7345-2.65192-18.2141-0.197037-7.65722-15.9247-2.38673
126131-47.7193-43.7193-2.98246-18.9374-0.218695-7.9264-17.35-2.98246
1276550-47.7114-35.7114-2.1687-17.0274-0.156797-7.0935-12.7448-1.98797
1284-47.6743-37.6743-2.97964-18.9195-0.218437-7.91829-14.951-2.80437
12997-47.6615-45.6615-2.97884-18.9145-0.226711-8.0156-18.1208-2.97884
1300000006730-47.5986-33.5986-2.97491-18.8895-0.210406-7.81176-13.3336-2.79992
1310000002337-47.5982-39.5982-4.32711-21.4023-0.314795-8.93448-17.8051-3.6614
132289-47.5851-35.5851-2.37925-17.5305-0.173476-7.32364-13.1097-2.26596
133204-47.5206-43.5206-3.65543-20.2101-0.266763-8.44559-18.5089-3.39433
1346669-47.4758-45.4758-3.39113-19.6983-0.252228-8.28411-18.8685-3.16505
1352389-47.4119-43.4119-3.64707-20.1638-0.266153-8.42626-18.4627-3.38656
1362872-47.2527-33.2527-5.90659-23.6264-0.386937-9.52426-16.6264-5.90659
1370000003576-47.211-43.211-2.36055-17.3927-0.175965-7.31988-15.9191-2.36055
138414-47.1759-45.1759-3.93133-20.606-0.290793-8.64984-19.7324-3.62892
139562-47.1735-17.1735-2.14425-16.8354-0.154944-7.01224-6.12892-2.05102
140264-47.1339-39.1339-7.85566-25.9388-0.529024-10.5531-21.5362-6.73342
141552-47.1018-25.1018-2.77069-18.3184-0.202681-7.66118-9.76236-2.77069
1420000007441-47.0078-35.0078-2.61154-17.9368-0.192436-7.51984-13.358-2.61154
143550-47.0042-37.0042-4.70042-21.8174-0.31309-8.84398-17.1758-3.35744
144527-46.9608-44.9608-3.13072-19.0417-0.241792-8.10907-18.2307-3.13072
1450000002799-46.8735-42.8735-2.92959-18.6018-0.212731-7.7606-17.0144-2.75727
146306-46.8495-40.8495-2.34248-17.2595-0.173342-7.24611-15.0491-2.34248
1476558-46.8032-36.8032-2.22873-16.9643-0.162349-7.0849-13.3397-2.12742
1487700-46.7988-26.7988-2.33994-17.2408-0.169339-7.18471-9.87278-2.33994
149597-46.7892-36.7892-3.59917-19.899-0.251339-8.19439-15.6461-3.11928
1506268-46.7764-44.7764-5.19738-22.4878-0.383011-9.42805-21.5263-5.19738
151263-46.763-40.763-7.79383-25.7347-0.524861-10.4701-22.4327-6.68043
15274-46.7299-30.7299-3.5946-19.8738-0.253595-8.21189-13.0691-3.5946
1530000001991-46.6053-38.6053-4.66053-21.6323-0.337329-9.01519-17.919-3.88378
1542971-46.5499-38.5499-3.87916-20.3326-0.283502-8.5009-16.8382-3.58076
155172-46.4929-42.4929-9.29858-27.1892-0.645179-11.1725-24.85-7.74882
156415-46.3916-44.3916-3.86596-20.2634-0.285958-8.50603-19.3898-3.86596
157518-46.3294-46.3294-2.31647-17.0679-0.17463-7.21015-17.0679-2.31647
1580000000610-46.3083-46.3083-3.30774-19.2139-0.248758-8.11021-19.2139-3.30774
1593025-46.2561-46.2561-2.01114-16.2652-0.152481-6.88418-16.2652-2.01114
1600000002561-46.2471-40.2471-2.31236-17.0376-0.171113-7.15294-14.8272-2.31236
1610000004112-46.2042-44.2042-5.13381-22.2127-0.366386-9.21371-21.2512-5.13381
1627420-46.1803-46.1803-2.0991-16.481-0.159611-6.9822-16.481-2.00784
1636678-46.133-42.133-4.6133-21.413-0.326698-8.8591-19.5564-4.6133
1640000002451-46.0721-46.0721-2.71012-17.9179-0.209206-7.62927-17.9179-2.71012
165361-45.9577-29.9577-4.17797-20.6646-0.285172-8.44516-13.4703-3.53521
166661-45.9079-43.9079-3.82566-20.0521-0.272891-8.31613-19.1785-3.82566
1675535-45.8552-45.8552-3.27537-19.0259-0.253025-8.10301-19.0259-3.27537
168281-45.8044-7.80443-2.18116-16.6023-0.150467-6.80903-2.8288-1.9915
1696270-45.7872-41.7872-5.08747-22.0122-0.371921-9.20406-20.0892-4.16247
170211-45.7722-25.7722-2.40907-17.1534-0.171248-7.10575-9.6583-2.17963
1711861-45.6571-43.6571-4.56571-21.1922-0.340187-8.91754-20.2639-4.56571
172317-45.6207-35.6207-5.70259-22.8103-0.247476-8.0159-17.8103-5.70259
173524-45.5786-39.5786-2.39887-17.0809-0.1779-7.17627-14.8323-2.17041
1746080-45.5084-41.5084-2.67696-17.6987-0.202046-7.47958-16.1431-2.67696
175496-45.4837-39.4837-3.79031-19.8668-0.277009-8.30618-17.2461-3.79031
176308-45.4451-33.4451-3.02967-18.4271-0.213127-7.60683-13.5613-2.67324
177309-45.3062-43.3062-3.77551-19.7893-0.269314-8.20713-18.9157-3.48509
1780000001000-45.2913-31.2913-1.88714-15.7016-0.135475-6.52574-10.8481-1.81165
1797467-45.2759-27.2759-2.2638-16.6798-0.158156-6.86974-10.0485-1.8865
1807733-45.268-33.268-3.01787-18.3553-0.215334-7.61317-13.4895-2.82925
1810000004157-45.1983-33.1983-2.51102-17.2464-0.185028-7.23038-12.6675-2.51102
182491-45.1978-39.1978-4.10889-20.3229-0.297073-8.4664-17.6251-3.76648
183134-45.1958-43.1958-4.10871-20.322-0.30088-8.50217-19.4227-4.10871
1843486-45.1359-39.1359-9.02718-26.3956-0.601251-10.6996-22.8868-9.02718
1850000002608-45.0983-41.0983-4.09985-20.2782-0.300231-8.48384-18.4796-4.09985
1860000003824-44.995-42.995-2.99967-18.2446-0.222573-7.66656-17.4336-2.81219
187473-44.9868-42.9868-2.64628-17.4959-0.197106-7.36134-16.718-2.64628
188554-44.9818-38.9818-3.74848-19.6476-0.270697-8.18187-17.0269-3.46014
1890000001734-44.9696-44.9696-4.08814-20.2203-0.30772-8.53751-20.2203-4.08814
190174-44.947-44.947-4.08609-20.2102-0.305318-8.51238-20.2102-3.74559
191224-44.9368-32.9368-4.99298-21.6034-0.345132-8.86605-15.8344-3.20977
1920000002771-44.883-38.883-2.24415-16.535-0.166066-6.94195-14.3246-2.24415
193295-44.8731-36.8731-3.73942-19.6001-0.254752-8.00504-16.1058-3.20522
1942476-44.8566-28.8566-4.07787-20.1695-0.280063-8.2598-12.9752-3.45051
195659-44.834-36.834-3.20243-18.6022-0.228517-7.71574-15.2829-3.20243
196482-44.8198-34.8198-4.07452-20.153-0.276426-8.21939-15.6565-4.07452
1973563-44.7782-40.7782-3.44448-19.0438-0.256989-8.01708-17.3426-3.44448
1984584-44.7371-38.7371-3.72809-19.5407-0.272392-8.16914-16.92-3.72809
1990000001570-44.7041-40.7041-4.06401-20.101-0.297607-8.40968-18.3024-3.72534
2000000000528-44.6937-38.6937-2.3523-16.7492-0.174446-7.03695-14.5007-2.12827

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)
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