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
1572-83.949-79.949-4.41837-31.4604-0.335404-13.3209-29.9614-4.41837
2527-83.2337-81.2337-5.54892-33.7496-0.428554-14.3726-32.9387-5.20211
32433-82.9699-78.9699-4.14849-30.5664-0.304808-12.8023-29.0928-3.95095
4529-82.6105-82.6105-5.16316-32.784-0.396777-13.9382-32.784-5.16316
55492-82.3816-82.3816-4.84598-32.0391-0.370704-13.6007-32.0391-4.84598
6326-81.9018-73.9018-4.09509-30.1729-0.303082-12.6682-27.2257-3.72281
70000000528-81.7479-75.7479-4.30252-30.6355-0.319074-12.8711-28.387-4.0874
8286-81.0348-77.0348-4.50194-30.9206-0.337358-13.036-29.3943-4.50194
9524-80.8214-74.8214-4.25376-30.2883-0.315457-12.7252-28.0398-4.04107
1097-79.7637-77.7637-4.98523-31.6542-0.379411-13.4145-30.8605-4.69198
11286-79.7405-75.7405-4.43003-30.4267-0.33197-12.8278-28.9004-4.43003
12288-79.7103-75.7103-4.19528-29.8719-0.313536-12.5827-28.3729-4.19528
13131-79.6711-75.6711-4.97944-31.6175-0.365129-13.2337-30.0301-4.68653
140000002451-79.4975-79.4975-4.67632-30.9174-0.360985-13.1643-30.9174-4.67632
154-79.3758-69.3758-4.96099-31.5003-0.363689-13.1836-27.5318-4.66917
160000000797-79.2809-79.2809-4.95505-31.4626-0.380785-13.3764-31.4626-4.95505
17579-79.2478-71.2478-4.95299-31.4495-0.319156-12.6084-28.2747-4.66163
186669-78.871-76.871-5.63364-32.7246-0.419023-13.7623-31.8948-5.63364
195001-78.7778-68.7778-4.92361-31.263-0.367688-13.1652-27.2945-4.37654
205000-78.4279-64.4279-4.12778-29.3913-0.303676-12.3154-24.1447-3.92139
21198-77.981-65.981-5.99854-33.1646-0.425651-13.7302-28.0611-4.87381
22498-77.4887-65.4887-3.52221-27.6544-0.260642-11.6102-23.3718-3.09955
234981-77.2889-69.2889-3.86445-28.4735-0.286012-11.9547-25.5263-3.51313
24335-76.8032-70.8032-4.51784-29.8696-0.330726-12.4952-27.5362-4.26685
2584-76.4507-74.4507-4.4971-29.7325-0.335025-12.5107-28.9547-4.4971
262357-76.2831-66.2831-4.7677-30.273-0.356044-12.7483-26.3045-4.48724
271903-76.2613-62.2613-5.44724-31.6418-0.384828-13.0805-25.833-4.76633
287853-76.1016-74.1016-4.75635-30.2009-0.352022-12.68-29.4072-4.75635
29278-76.0918-56.0918-4.75574-30.197-0.339193-12.523-22.26-4.75574
305535-76.0838-76.0838-5.43456-31.5682-0.419824-13.4447-31.5682-5.43456
310000007441-75.8558-63.8558-4.21421-28.9444-0.310531-12.1346-24.3655-3.79279
327997-75.8136-67.8136-3.79068-27.93-0.27647-11.6694-24.9828-3.61017
33287-75.7576-71.7576-3.98724-28.3906-0.297988-11.9587-26.8916-3.78788
346498-75.3721-69.3721-3.96695-28.2461-0.294091-11.8659-25.9976-3.96695
350000001114-75.3396-63.3396-6.2783-32.9076-0.445328-13.622-27.6661-5.02264
36853-75.1523-67.1523-4.69702-29.8242-0.354098-12.599-26.6494-4.69702
372896-74.8929-72.8929-3.74464-27.5908-0.277016-11.5823-26.854-3.56633
380000003824-74.8156-72.8156-4.98771-30.3362-0.370085-12.7476-29.5253-4.98771
393563-74.8135-70.8135-5.75489-31.8175-0.429366-13.3946-30.1163-5.34382
40604-74.7854-70.7854-4.67409-29.6786-0.342738-12.4222-28.0912-4.39914
41615-74.7819-66.7819-4.39894-29.0835-0.319308-12.1321-25.9722-4.15455
42458-74.6986-74.6986-5.33561-30.9934-0.401264-13.0823-30.9934-5.33561
430000000874-74.6172-58.6172-4.66357-29.6118-0.335572-12.3165-23.2622-4.66357
440000004793-74.0564-72.0564-5.28974-30.727-0.389295-12.8766-29.8972-5.28974
45441-74.0038-72.0038-3.52399-26.8234-0.254808-11.1748-26.0985-3.36381
460000000610-73.8776-73.8776-5.27697-30.6528-0.396854-12.9385-30.6528-5.27697
470000002799-73.5845-69.5845-4.59903-29.202-0.333956-12.183-27.6146-4.3285
480000004502-73.3628-69.3628-3.8612-27.4932-0.288569-11.5807-25.9941-3.66814
49321-73.2888-65.2888-6.66261-32.9539-0.488039-13.7883-29.3567-6.1074
50313-73.2088-65.2088-5.63144-31.135-0.410773-13.009-27.7327-5.63144
510000004157-73.1936-61.1936-4.06631-27.9286-0.299632-11.7088-23.3497-3.65968
52382-73.1701-71.1701-4.87801-29.669-0.351273-12.3435-28.8581-4.87801
530000001569-73.1569-71.1569-4.30335-28.4515-0.317726-11.9359-27.6737-4.30335
540000001028-73.1448-59.1448-5.22463-30.3487-0.37094-12.5668-24.54-4.57155
556077-73.1381-65.1381-4.30224-28.4442-0.314944-11.8989-25.3329-4.30224
560000002317-73.1129-63.1129-6.64663-32.8748-0.477307-13.6645-28.3784-5.62407
572953-73.0808-63.0808-4.87205-29.6328-0.354362-12.3695-25.578-4.87205
582389-72.8303-68.8303-5.60233-30.974-0.408842-12.9438-29.2729-5.20217
59309-72.8192-70.8192-6.06826-31.8067-0.43286-13.1911-30.9331-5.60147
600000002485-72.6799-70.6799-3.82526-27.2372-0.290429-11.5334-26.4877-3.634
6174-72.5643-56.5643-5.58187-30.8609-0.393794-12.7518-24.0563-5.58187
627653-72.5078-64.5078-4.53174-28.7747-0.323338-11.9346-25.5999-4.26517
63554-72.4232-66.4232-6.03527-31.6337-0.435838-13.1733-29.013-5.57102
642428-72.4185-66.4185-3.8115-27.1393-0.280453-11.3724-24.8907-3.62092
650000005165-72.4036-56.4036-3.81071-27.1337-0.265947-11.1713-21.1376-3.44779
660000002608-72.3791-68.3791-6.57992-32.5449-0.481847-13.6159-30.7463-6.03159
67122-72.3344-62.3344-4.82229-29.3301-0.350743-12.2431-25.2753-4.82229
680000003385-72.2822-68.2822-5.56017-30.7409-0.429781-13.0949-29.0398-5.56017
690000002917-72.2119-44.2119-4.24776-28.084-0.30031-11.6126-17.1945-4.24776
70473-72.2102-70.2102-4.24766-28.0834-0.316384-11.816-27.3055-4.24766
71321-72.1721-64.1721-6.5611-32.4518-0.480603-13.5782-28.8546-5.5517
727601-72.0908-68.0908-5.14935-29.9114-0.375153-12.4927-28.2518-4.80606
737684-71.9733-71.9733-4.23372-27.9912-0.315346-11.7772-27.9912-4.23372
742993-71.96-65.96-4.4975-28.5573-0.3328-11.9892-26.1762-4.23294
757652-71.9541-63.9541-4.79694-29.1759-0.345521-12.1393-25.9321-4.49713
76234-71.9106-65.9106-5.99255-31.4098-0.460328-13.3521-28.7891-5.99255
773387-71.8439-71.8439-3.5922-26.4675-0.272833-11.2088-26.4675-3.5922
786693-71.6634-47.6634-4.77756-29.0581-0.337389-12.0109-19.3266-4.77756
790000003197-71.6167-65.6167-3.7693-26.8388-0.277348-11.2465-24.5903-3.58083
80279-71.6119-55.6119-5.11514-29.7127-0.364846-12.3223-23.0741-4.77413
811884-71.5275-65.5275-3.7646-26.8054-0.28135-11.291-24.5568-3.57637
82496-71.4464-65.4464-5.95386-31.2071-0.435129-13.0475-28.5863-5.95386
83289-71.3822-59.3822-3.56911-26.2974-0.26023-10.9862-21.8766-3.39915
8430-71.3732-69.3732-5.09809-29.6137-0.371418-12.3683-28.7839-5.09809
8551-71.3519-65.3519-5.94599-31.1658-0.429391-12.9784-28.5451-5.48861
860000002803-71.3043-69.3043-4.75362-28.9125-0.35795-12.2091-28.1015-4.75362
875490-71.0944-67.0944-6.46312-31.9672-0.470319-13.3461-30.1686-5.92453
88290-70.9024-58.9024-3.3763-25.6993-0.245943-10.7329-21.3498-3.08271
892918-70.7585-58.7585-4.71723-28.6912-0.339848-11.9384-23.8254-4.71723
902972-70.6934-62.6934-5.43795-30.0652-0.396659-12.562-26.6629-5.43795
91455-70.6603-66.6603-6.42367-31.772-0.476803-13.3525-29.9734-6.42367
926226-70.5958-68.5958-5.04256-29.2911-0.371104-12.2749-28.4613-5.04256
930000003864-70.4918-68.4918-4.40573-27.9747-0.326073-11.7453-27.181-4.40573
942894-70.3774-64.3774-6.39795-31.6448-0.474894-13.2991-28.9469-6.39795
950000001598-70.3284-62.3284-5.8607-30.7188-0.42832-12.8433-27.2245-5.8607
96474-70.2345-58.2345-3.51172-25.8746-0.257942-10.8361-21.4538-3.19248
970000001036-70.1563-60.1563-4.38477-27.8416-0.312852-11.5476-23.8731-4.38477
980000005574-70.1537-48.1537-5.84614-30.6425-0.393627-12.466-21.0331-5.01098
99454-70.0719-66.0719-6.37018-31.5075-0.472833-13.2413-29.7089-6.37018
1002971-70.038-62.038-5.8365-30.5919-0.426552-12.7903-27.0976-5.8365
1010000003636-70.0162-64.0162-5.00116-29.0506-0.360418-12.0893-26.5612-5.00116
102699-69.9839-57.9839-4.37399-27.7731-0.312083-11.5192-23.0109-4.1167
103633-69.9605-69.9605-4.66403-28.3676-0.339163-11.8405-28.3676-4.66403
1046079-69.9455-67.9455-4.37159-27.7579-0.331097-11.7442-26.9642-4.37159
105182-69.8521-59.8521-3.67642-26.1775-0.26137-10.8444-22.4299-3.03705
106204-69.7817-65.7817-5.36782-29.6775-0.391728-12.4019-27.9763-4.98441
1076514-69.7502-63.7502-4.10295-27.1266-0.30293-11.3801-24.7932-3.87501
108518-69.7311-69.7311-3.48656-25.6892-0.262839-10.8521-25.6892-3.48656
1090000004270-69.69-43.69-4.09941-27.1032-0.287512-11.1772-16.9915-4.09941
1100000001989-69.5884-63.5884-4.9706-28.8732-0.358216-12.0154-26.3837-4.9706
1110000003621-69.562-67.562-3.86456-26.5429-0.294475-11.2529-25.7797-3.66116
1127441-69.5555-57.5555-4.63704-28.2034-0.347385-11.8894-23.3376-4.0915
113591-69.5149-65.5149-6.31954-31.257-0.447923-12.9356-29.4584-6.31954
114514-69.5022-65.5022-4.63348-28.1818-0.340337-11.8024-26.5599-4.34389
1150000007192-69.4027-67.4027-5.33867-29.5163-0.393966-12.3805-28.6657-5.33867
1165527-69.3978-59.3978-4.95698-28.794-0.357389-11.9842-24.6449-4.95698
1170000002780-69.3715-67.3715-5.78096-30.3008-0.427855-12.7219-29.4272-5.33627
118204-69.211-65.211-5.32393-29.4348-0.388525-12.3005-27.7336-4.94365
1197562-69.1247-69.1247-6.91247-32.0849-0.526978-13.6046-32.0849-6.28407
1200000002337-69.0405-61.0405-6.27641-31.0437-0.456605-12.9593-27.4465-5.75337
121277-68.9892-56.9892-5.7491-30.1338-0.410094-12.4973-24.8923-5.7491
1220000002208-68.8228-60.8228-5.73523-30.0611-0.416528-12.5421-26.5668-5.29406
1230000004159-68.6731-62.6731-3.81517-26.2037-0.283466-11.016-23.9143-3.43365
12458-68.5491-56.5491-4.0323-26.6595-0.292643-11.1202-21.9926-4.0323
125174-68.5361-68.5361-6.23055-30.8169-0.465554-12.9799-30.8169-6.23055
1260000001570-68.5345-64.5345-6.23041-30.8162-0.456252-12.8926-29.0176-5.71121
1276114-68.489-42.489-4.28056-27.1799-0.299912-11.205-16.8618-4.28056
128589-68.4882-64.4882-6.84882-31.7894-0.485154-13.1534-29.9328-6.2262
1296115-68.4452-62.4452-4.88894-28.3988-0.356103-11.8601-25.9093-4.88894
130573-68.2769-62.2769-3.25128-24.7476-0.239325-10.3716-22.5729-3.10349
131366-68.2448-64.2448-3.24975-24.736-0.244356-10.4405-23.2862-3.24975
1320000002561-68.2354-62.2354-3.41177-25.1381-0.252469-10.5538-22.9277-3.41177
1332019-68.0948-52.0948-5.67457-29.7431-0.399984-12.2864-22.7545-5.67457
134499-68.004-56.004-2.95669-23.9125-0.218433-10.0337-19.6929-2.72016
1357700-67.9756-47.9756-3.39878-25.0424-0.245966-10.4358-17.6744-3.39878
1360000003418-67.9597-51.9597-5.6633-29.6841-0.385727-12.1226-22.6955-4.53064
137520-67.7928-51.7928-3.98781-26.3654-0.282155-10.9048-20.1428-3.76627
1387599-67.7927-63.7927-4.51951-27.4886-0.328787-11.4752-25.8667-4.51951
1394584-67.6686-61.6686-5.63905-29.557-0.412016-12.3565-26.9362-5.63905
140590-67.6533-63.6533-6.1503-30.4199-0.435927-12.5892-28.6213-6.1503
1414585-67.587-55.587-4.5058-27.4052-0.321439-11.366-22.5394-4.22419
1420000005527-67.5482-53.5482-3.37741-24.885-0.253632-10.4989-19.7273-3.21658
143415-67.5455-65.5455-5.62879-29.5032-0.416352-12.3847-28.6296-5.62879
1440000006602-67.4632-63.4632-6.74632-31.3136-0.488354-13.0504-29.457-6.13302
145134-67.4346-65.4346-6.13042-30.3216-0.44893-12.6857-29.4223-6.13042
1460000002202-67.3767-59.3767-3.20841-24.4214-0.237063-10.2477-21.5217-3.06258
1470000002085-67.3274-55.3274-6.12068-30.2734-0.430868-12.5-24.8777-5.61062
1480000003655-67.2222-59.2222-3.20106-24.3654-0.236485-10.2237-21.4657-3.05556
1490000003423-67.2137-65.2137-4.48092-27.2538-0.332205-11.4492-26.4429-4.48092
1506248-67.1122-67.1122-5.59269-29.314-0.403775-12.2062-29.314-5.59269
1510000001664-67.0518-63.0518-6.09562-30.1495-0.429104-12.4488-28.3509-5.58765
1520000001734-66.9688-66.9688-6.08808-30.1122-0.458257-12.7141-30.1122-6.08808
1536694-66.9636-38.9636-3.93904-26.0429-0.276264-10.7399-15.1534-3.93904
1540000000169-66.9552-58.9552-6.69552-31.0779-0.48809-12.9824-27.3646-5.5796
1550000001991-66.8897-58.8897-6.68897-31.0475-0.484147-12.9389-27.3342-6.08088
156323-66.8324-56.8324-4.45549-27.0992-0.320927-11.2753-23.0444-4.45549
1570000000507-66.7879-58.7879-6.07162-30.0308-0.441707-12.5365-26.4336-5.13753
1582404-66.764-60.764-3.70911-25.4752-0.275586-10.7098-23.1858-3.51389
1591868-66.7111-64.7111-3.70617-25.4551-0.275416-10.7019-24.6919-3.70617
1600000001844-66.4095-60.4095-4.15059-26.3546-0.301565-10.9972-23.9735-4.15059
161155-66.4014-52.4014-5.53345-29.0035-0.38138-11.8915-22.8884-5.1078
162597-66.3748-56.3748-5.10575-28.2285-0.356547-11.6245-23.9756-5.10575
163491-66.205-60.205-6.01864-29.7687-0.435147-12.4015-27.0708-5.51708
1640000002064-66.1674-56.1674-6.01522-29.7518-0.428979-12.3379-25.2554-6.01522
1657502-66.1318-64.1318-3.67399-25.234-0.266328-10.5215-24.4709-3.67399
1661911-66.1043-62.1043-4.72173-27.4275-0.343999-11.4553-25.7679-4.40695
1671882-66.0934-66.0934-4.72096-27.423-0.347418-11.4918-27.423-4.72096
168421-66.0614-64.0614-5.50512-28.855-0.412327-12.1631-27.9814-5.50512
1690000001067-65.9972-63.9972-4.12483-26.191-0.302288-10.9603-25.3973-4.12483
1700000005531-65.9787-53.9787-3.47256-24.7259-0.259481-10.4145-20.2288-3.29893
171414-65.9601-63.9601-5.49668-28.8107-0.406579-12.094-27.9371-5.49668
172549-65.9038-57.9038-4.11898-26.1539-0.296554-10.8803-22.9791-4.11898
1733580-65.8147-61.8147-7.31274-31.6404-0.530191-13.1935-29.7174-6.58147
174396-65.8126-51.8126-5.98296-29.5922-0.41592-12.1677-23.2972-5.98296
1750000005530-65.7874-51.7874-3.13273-23.8453-0.234697-10.0523-18.7709-3.13273
1761861-65.7736-63.7736-6.57736-30.5294-0.490073-12.8466-29.6011-6.57736
1770000006730-65.6659-51.6659-4.10412-26.0595-0.290272-10.7769-20.5036-3.8627
1787469-65.5992-59.5992-6.55992-30.4485-0.474951-12.6906-27.6635-5.96357
1790000007062-65.5906-65.5906-3.12336-23.774-0.23403-10.0227-23.774-3.12336
1806080-65.5284-61.5284-3.85461-25.4847-0.29093-10.77-23.9291-3.85461
1810000002746-65.5254-63.5254-5.95685-29.4631-0.436219-12.3265-28.5638-5.95685
182720-65.4724-55.4724-2.84663-23.0223-0.206349-9.5993-19.506-2.72802
183595-65.4176-49.4176-5.45147-28.5738-0.375506-11.713-21.5851-4.0886
1842531-65.3898-63.3898-5.02999-27.8097-0.368934-11.641-26.9591-5.02999
18566-65.3537-51.3537-3.43967-24.4917-0.247301-10.1841-19.2451-3.43967
186489-65.3526-61.3526-6.53526-30.334-0.480026-12.7037-28.4774-6.53526
1876097-65.2726-57.2726-6.52726-30.2969-0.479143-12.6855-26.5836-6.52726
1882013-65.269-49.269-5.93355-29.3479-0.417695-12.1178-22.1535-5.93355
1897733-65.2586-53.2586-4.35057-26.4611-0.310427-10.9752-21.5953-4.07866
1900000003871-65.1758-63.1758-5.92507-29.3059-0.42255-12.153-28.4066-5.92507
1910000004734-65.106-57.106-3.82977-25.3205-0.268776-10.4443-22.2092-3.617
1920000004160-64.9978-50.9978-3.42094-24.3583-0.249725-10.1801-19.1118-3.24989
1930000002835-64.9272-56.9272-3.24636-23.9194-0.240267-10.0427-20.9722-2.95124
194378-64.9228-54.9228-5.90208-29.1922-0.41842-12.0819-24.6957-4.63735
195829-64.8462-60.8462-7.20513-31.1748-0.531012-13.0705-29.2518-6.48462
196144-64.8366-54.8366-3.24183-23.886-0.234643-9.95443-20.202-3.24183
19774-64.8114-48.8114-4.98549-27.5637-0.35172-11.3894-20.759-4.98549
198304-64.7131-58.7131-3.08157-23.4559-0.22759-9.84115-21.2811-2.9415
1996249-64.6711-64.6711-5.38925-28.2477-0.389088-11.7622-28.2477-5.38925
200643-64.6213-62.6213-3.59007-24.6576-0.258149-10.2535-23.8945-3.40112

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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