Protein sequence
Chain A:
QQFINNLQVAFIKVDNVVASFDPDQKPIVDKNDRDNRQAFDGISQLREEXSNKAIKNPTKKNQXFSDFIDKSNDLINKDNLIDVESSTKSFQKFGDQRXQIFTSWVSHQKDPSKINTRSIRNFMENIIQPPIPDDKEKAEFLKSAKQSFAGIIIGNQIRTDQKFMGVFDESLKERQEAEKNGGPTGGDWLDIFLSFIF

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
10000004263-77.7286-39.7286-3.37951-27.332-0.238033-11.2875-13.9699-3.37951
20000006389-74.5759-56.5759-3.55123-27.0308-0.264111-11.3674-20.5065-3.38981
30000006404-74.1615-60.1615-3.70808-27.3213-0.280543-11.5554-22.1637-3.70808
46551-73.8438-51.8438-3.2106-25.966-0.234866-10.8597-18.23-3.07683
50000006857-71.9186-57.9186-3.78519-26.9519-0.236312-10.6919-21.7053-3.78519
60000002266-71.4774-63.4774-3.40369-25.9077-0.251417-10.8704-23.008-3.24897
70000000013-71.3641-61.3641-3.39829-25.8666-0.252811-10.8789-22.242-3.39829
80000000013-71.3593-61.3593-3.39806-25.8649-0.252794-10.8782-22.2403-3.39806
90000000392-71.2298-65.2298-3.74894-26.6938-0.284598-11.3028-24.4453-3.74894
103023-70.8084-48.8084-2.83234-24.2161-0.208564-10.1501-16.6922-2.83234
110000006710-70.7926-54.7926-3.93292-27.0124-0.278319-11.1731-20.9073-3.37108
120000000909-70.7924-40.7924-3.53962-26.0801-0.252437-10.8154-15.028-3.53962
130000002135-70.4389-58.4389-3.52194-25.9499-0.258653-10.8671-21.5291-3.35423
140000000413-70.3975-62.3975-3.51987-25.9347-0.264372-10.9423-22.9874-3.51987
150000006722-70.3894-58.3894-4.39934-27.934-0.319455-11.654-23.1718-4.14055
160000004262-70.0023-52.0023-5.00017-29.0449-0.35302-12.0044-21.5765-5.00017
170000006433-69.7537-53.7537-3.32161-25.2829-0.24881-10.6578-19.4836-3.32161
18552-69.4083-47.4083-4.08284-26.9937-0.298667-11.2894-18.4376-4.08284
190000006401-69.3913-53.3913-3.30435-25.1516-0.247517-10.6024-19.3522-3.30435
200000000413-69.064-61.064-3.4532-25.4434-0.259364-10.7351-22.4962-3.4532
210000006388-68.957-52.957-3.28367-24.9942-0.245968-10.5361-19.1948-3.13441
220000000054-68.9301-34.9301-3.44651-25.3941-0.23903-10.4333-12.8684-3.28239
230000001098-68.8295-44.8295-3.2776-24.948-0.233813-10.3468-16.2489-3.12861
246692-68.7765-48.7765-4.5851-27.8875-0.336575-11.6767-19.7779-4.5851
250000000592-68.7735-42.7735-3.27493-24.9276-0.232034-10.3149-15.5037-2.99015
260000001250-68.6103-56.6103-4.90073-28.4673-0.349553-11.8059-23.4884-4.90073
270000001250-68.5891-56.5891-4.89922-28.4585-0.349446-11.8022-23.4796-4.89922
280000001250-68.4875-56.4875-4.89196-28.4164-0.348928-11.7847-23.4374-4.89196
290000004261-68.4328-46.4328-4.27705-27.1576-0.302334-11.2289-18.4269-4.27705
306631-68.3785-46.3785-3.41893-25.1909-0.245632-10.4723-17.086-3.41893
310000005135-68.1788-60.1788-4.26117-27.0568-0.287386-11.0134-23.882-4.26117
320000003017-68.1312-56.1312-4.86651-28.2685-0.350639-11.763-23.2896-4.86651
330000001560-68.0816-42.0816-2.96007-23.9398-0.21248-9.9493-14.7973-2.96007
340000006568-68.051-50.051-4.86079-28.2353-0.33645-11.593-20.7668-4.86079
350000001863-68.0419-46.0419-3.78011-25.9628-0.278447-10.8834-17.5683-3.78011
360000003017-67.997-55.997-4.85693-28.2129-0.349948-11.7398-23.2339-4.85693
370000000886-67.9698-47.9698-2.95521-23.9005-0.213474-9.95389-16.8678-2.83208
380000004157-67.8422-55.8422-3.76901-25.8866-0.277725-10.8527-21.3078-3.76901
395804-67.5992-39.5992-3.75551-25.7939-0.263631-10.6405-15.1099-3.75551
405808-67.5947-39.5947-2.50351-22.5315-0.1829-9.41917-13.1982-2.50351
410000000392-67.5251-61.5251-3.55395-25.3055-0.269796-10.7149-23.0569-3.55395
420000004152-67.4553-55.4553-3.96796-26.2341-0.292963-11.0056-21.5672-3.55028
430000003130-67.396-55.396-4.814-27.9635-0.354127-11.7168-22.9845-4.814
440000007517-67.3815-39.3815-2.69526-23.0441-0.193366-9.57533-13.4683-2.69526
450000004798-67.3411-41.3411-4.20882-26.7243-0.297456-11.0491-16.4062-4.20882
460000004808-67.3376-57.3376-4.2086-26.723-0.305605-11.1487-22.7545-4.2086
470000004808-67.2966-57.2966-4.20604-26.7067-0.305419-11.1419-22.7382-4.20604
480000000392-67.274-61.274-3.54074-25.2113-0.268793-10.6751-22.9628-3.54074
492357-67.2627-57.2627-4.20392-26.6932-0.313942-11.2409-22.7247-4.20392
500000001641-67.0798-41.0798-2.91652-23.5875-0.209326-9.80248-14.4451-2.91652
512948-66.9577-34.9577-3.34788-24.6674-0.235379-10.181-12.8785-3.34788
520000005541-66.8257-50.8257-3.18218-24.2217-0.236699-10.1866-18.4223-2.90547
530000000013-66.7866-56.7866-3.18031-24.2075-0.236595-10.1811-20.5829-3.03575
540000003250-66.7415-44.7415-3.51271-25.0118-0.252472-10.3992-16.7672-3.33707
552084-66.7032-66.7032-3.70573-25.452-0.275276-10.6993-25.452-3.70573
560000001167-66.6939-34.6939-3.3347-24.5703-0.236125-10.1649-12.7814-3.1759
577500-66.6788-56.6788-4.16742-26.4615-0.302615-11.0396-22.493-3.92228
587500-66.6641-56.6641-4.16651-26.4557-0.302548-11.0372-22.4872-3.92142
59278-66.6426-46.6426-4.16516-26.4471-0.297071-10.9679-18.5101-4.16516
600000002715-66.6126-58.6126-4.44084-27.0101-0.325986-11.3093-23.7663-4.44084
610000002715-66.6104-58.6104-4.4407-27.0092-0.325975-11.309-23.7654-4.4407
627501-66.5833-56.5833-4.16145-26.4236-0.302182-11.0238-22.4551-4.16145
636114-66.559-40.559-4.15994-26.4139-0.29146-10.8892-16.0958-4.15994
640000006749-66.5585-50.5585-4.43723-26.9881-0.316611-11.1938-20.5005-4.43723
65860-66.5365-56.5365-3.91391-25.8768-0.291525-10.8876-21.9877-3.69647
660000002715-66.535-58.535-4.43567-26.9786-0.325606-11.2962-23.7348-4.43567
670000000214-66.5231-36.5231-3.32616-24.5073-0.237213-10.1631-13.4552-3.32616
680000002242-66.4199-28.4199-3.01908-23.7041-0.213852-9.80776-10.1426-3.01908
690000000907-66.4045-46.4045-3.32023-24.4636-0.240281-10.1946-17.0956-3.32023
701832-66.4016-50.4016-4.1501-26.3515-0.295887-10.9268-20.0019-4.1501
710000006434-66.4008-44.4008-2.65603-22.7087-0.193941-9.49158-15.1848-2.65603
726231-66.3921-44.3921-2.88661-23.3457-0.211166-9.76379-15.6098-2.88661
730000007393-66.3867-26.3867-2.88638-23.3438-0.200871-9.60197-9.27847-2.76611
74853-66.3642-58.3642-4.14776-26.3367-0.312691-11.1257-23.1619-4.14776
750000007392-66.3553-66.3553-4.14721-26.3331-0.328102-11.3046-26.3331-4.14721
760000006413-66.3443-52.3443-2.88454-23.3289-0.215152-9.82014-18.406-2.88454
770000003820-66.3331-64.3331-4.4222-26.8967-0.324618-11.2619-26.0858-4.4222
780000003820-66.3227-64.3227-4.42151-26.8925-0.324567-11.2601-26.0816-4.42151
790000003820-66.3176-64.3176-4.42117-26.8905-0.324542-11.2592-26.0795-4.42117
800000006736-66.2959-52.2959-3.89976-25.7832-0.280508-10.7228-20.3384-3.48926
810000004520-66.2623-34.2623-3.01192-23.6479-0.214797-9.80664-12.2276-3.01192
820000003820-66.2531-64.2531-4.41687-26.8643-0.324227-11.2483-26.0534-4.41687
830000000109-66.236-54.236-3.67978-25.2738-0.27115-10.5958-20.6949-3.67978
840000000109-66.2044-54.2044-3.67802-25.2617-0.271021-10.5907-20.6829-3.67802
850000001742-66.1864-46.1864-3.30932-24.3833-0.236083-10.1127-17.0152-3.30932
860000006724-66.1714-54.1714-3.89243-25.7348-0.277614-10.6724-21.0678-3.4827
870000001250-66.159-54.159-4.72565-27.4503-0.337065-11.3841-22.4713-4.72565
880000000171-66.0599-44.0599-3.14571-23.9441-0.225952-9.95323-15.9699-3.00272
890000000451-66.0175-26.0175-2.87032-23.214-0.199754-9.54856-9.14862-2.75073
906610-65.9826-43.9826-3.6657-25.1771-0.27002-10.554-16.7825-3.6657
910000000877-65.9345-43.9345-3.13974-23.8986-0.225524-9.93435-15.9245-2.99702
920000000712-65.896-51.896-4.70686-27.3411-0.332312-11.3003-21.5324-4.70686
93306-65.8738-59.8738-3.29369-24.2681-0.243732-10.1886-22.0577-3.13685
940000007516-65.8691-33.8691-2.4396-21.9564-0.174943-9.12192-11.2897-2.4396
950000003886-65.8448-41.8448-2.86282-23.1533-0.202972-9.58282-14.7141-2.74354
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970000000909-65.7438-35.7438-3.28719-24.2202-0.234434-10.0441-13.1681-3.28719
980000006969-65.7038-65.7038-4.10649-26.0746-0.306606-10.9796-26.0746-4.10649
990000000214-65.6553-35.6553-3.28277-24.1876-0.234119-10.0306-13.1355-3.28277
1000000000959-65.6531-49.6531-3.28266-24.1868-0.239308-10.1039-18.2924-3.12634
1010000006720-65.6096-55.6096-4.1006-26.0372-0.297762-10.8626-22.0687-4.1006
1020000006424-65.5901-45.5901-2.98137-23.408-0.219831-9.81572-16.2703-2.73292
1030000006379-65.5892-43.5892-2.98133-23.4076-0.218353-9.79356-15.5562-2.8517
1040000000874-65.5834-49.5834-4.09897-26.0268-0.294945-10.8254-19.6772-4.09897
1052535-65.5733-43.5733-4.09833-26.0228-0.284735-10.6979-17.2921-4.09833
1060000003377-65.5455-43.5455-3.27728-24.1472-0.233797-10.0148-16.0423-3.12122
1070000001390-65.5282-41.5282-3.44885-24.5571-0.244082-10.1577-15.5629-3.44885
1080000007222-65.5145-45.5145-2.97793-23.381-0.219578-9.8044-16.2433-2.84846
1090000007441-65.4319-53.4319-3.6351-24.9669-0.267858-10.4671-20.3881-3.6351
1100000005606-65.4262-61.4262-4.08914-25.9644-0.294238-10.7994-24.377-4.08914
1110000005606-65.4225-61.4225-4.08891-25.9629-0.294222-10.7988-24.3755-4.08891
1120000006575-65.4069-53.4069-3.27035-24.0961-0.236743-10.0425-19.6753-3.27035
1132948-65.3946-33.3946-3.26973-24.0916-0.229884-9.94331-12.3027-3.26973
1140000003621-65.3672-63.3672-3.63151-24.9423-0.276717-10.5743-24.1791-3.44038
1150000003940-65.3655-53.3655-3.63142-24.9416-0.349313-11.428-20.3628-3.63142
1160000005606-65.3613-61.3613-4.08508-25.9387-0.293947-10.7887-24.3513-4.08508
1170000000152-65.3452-41.3452-2.97023-23.3206-0.214659-9.71386-14.7554-2.97023
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1190000000520-65.2691-61.2691-3.83936-25.3839-0.288521-10.7118-23.8282-3.62606
120853-65.2647-57.2647-4.07905-25.9003-0.30751-10.9414-22.7255-4.07905
1210000005606-65.2439-61.2439-4.07774-25.892-0.293418-10.7693-24.3046-4.07774
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1230000000961-65.1653-35.1653-3.62029-24.8652-0.254139-10.2573-13.4181-3.62029
1240000000900-65.1265-63.1265-4.34176-26.4075-0.318713-11.057-25.5965-4.34176
1250000000900-65.1202-63.1202-4.34135-26.405-0.318683-11.056-25.594-4.34135
1260000000900-65.1146-63.1146-4.34097-26.4027-0.318655-11.055-25.5917-4.34097
1270000003133-65.111-39.111-2.83091-22.8952-0.201939-9.49531-13.7528-2.83091
1280000003925-65.1022-55.1022-3.82954-25.319-0.273128-10.4999-21.4299-3.82954
1290000002462-65.0925-41.0925-3.25463-23.9803-0.232147-9.94508-15.1386-3.09964
1300000006711-65.0309-49.0309-3.61283-24.8139-0.255667-10.2637-18.7088-3.61283
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1320000001250-64.9565-52.9565-4.63975-26.9513-0.330938-11.1771-21.9724-4.63975
1330000000909-64.9513-34.9513-3.24757-23.9283-0.231609-9.92301-12.8762-3.09292
1340000006814-64.9461-62.9461-4.05913-25.7739-0.292079-10.7202-24.9802-4.05913
1350000004806-64.9452-38.9452-4.32968-26.334-0.302944-10.8514-15.7915-4.05907
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1370000001518-64.9378-36.9378-4.05861-25.7706-0.284309-10.6234-14.6588-4.05861
1380000003729-64.9244-54.9244-4.32829-26.3255-0.308776-10.9182-22.2707-4.32829
1390000007445-64.9227-52.9227-3.41698-24.3302-0.251342-10.1942-19.8331-3.24613
1400000006872-64.8995-36.8995-3.09045-23.5235-0.22192-9.77747-13.3746-3.09045
141860-64.8685-54.8685-3.81579-25.2281-0.284217-10.6146-21.339-3.81579
1420000003344-64.8396-46.8396-3.41261-24.299-0.247083-10.1276-17.5534-3.41261
1430000002048-64.8278-48.8278-2.8186-22.7956-0.199856-9.4351-17.1695-2.59311
1440000006412-64.824-44.824-3.08686-23.4961-0.227947-9.85754-16.2469-2.81844
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1460000001045-64.8008-54.8008-2.94549-23.1263-0.207461-9.55063-19.5575-2.81742
1470000001045-64.798-54.798-2.94537-23.1253-0.207452-9.55023-19.5565-2.81731
1480000001045-64.7628-54.7628-2.94377-23.1127-0.207339-9.54504-19.5439-2.81578
1490000000712-64.7435-50.7435-4.62454-26.8629-0.326499-11.1026-21.0542-4.62454
1502950-64.7352-34.7352-3.40712-24.2599-0.239368-10.0104-13.0172-3.40712
1516693-64.7289-40.7289-4.31526-26.2463-0.304742-10.8487-16.5148-4.31526
1520000001098-64.723-40.723-3.08205-23.4595-0.219864-9.72949-14.7605-2.81404
1530000003913-64.7225-60.7225-3.80721-25.1713-0.271535-10.4387-23.6157-3.5957
1543552-64.7163-42.7163-4.04477-25.6827-0.288485-10.6508-16.952-3.80684
1557566-64.7065-52.7065-3.40561-24.2492-0.25142-10.1726-19.7521-3.40561
1560000005620-64.6876-52.6876-4.31251-26.2295-0.313664-10.9489-21.3638-4.04297
1570000006567-64.6824-46.6824-4.31216-26.2274-0.296352-10.743-18.9288-4.31216
1580000002050-64.6638-54.6638-3.07923-23.4381-0.225849-9.81102-19.8135-3.07923
1590000005825-64.6248-40.6248-4.03905-25.6464-0.285405-10.6028-16.122-4.03905
1600000002451-64.6224-64.6224-3.80132-25.1324-0.29344-10.7011-25.1324-3.80132
1610000005779-64.613-50.613-5.87391-29.0529-0.408339-11.9459-22.7579-5.87391
1620000000428-64.6006-64.6006-4.30671-26.1943-0.31614-10.9678-26.1943-4.30671
1636596-64.5956-36.5956-3.58864-24.6478-0.253914-10.1944-13.9638-3.39977
1640000000428-64.5886-64.5886-4.30591-26.1894-0.316081-10.9657-26.1894-4.30591
1650000002427-64.5409-54.5409-3.58561-24.627-0.264211-10.3246-20.8112-3.39689
1660000007443-64.5356-50.5356-3.22678-23.7751-0.23527-9.93242-18.6175-3.22678
1670000001518-64.5269-36.5269-4.03293-25.6075-0.28251-10.5561-14.4957-4.03293
1680000003100-64.4914-50.4914-3.58286-24.6081-0.252561-10.1654-19.2661-3.58286
1690000001674-64.4897-44.4897-3.3942-24.1679-0.247693-10.0995-16.6728-3.22449
1700000002076-64.4879-54.4879-5.374-28.1677-0.39265-11.7757-23.7998-4.96061
1710000007495-64.4604-52.4604-3.06955-23.3643-0.225106-9.77968-19.0148-3.06955
1720000002101-64.4582-38.4582-2.92992-23.004-0.210352-9.56095-13.7251-2.92992
1730000000452-64.4548-62.4548-4.02843-25.5789-0.292522-10.6714-24.7852-4.02843
1740000000452-64.4542-62.4542-4.02839-25.5787-0.292519-10.6713-24.785-4.02839
1750000002417-64.451-58.451-3.0691-23.3609-0.226635-9.80082-21.1862-3.0691
1760000000452-64.4498-62.4498-4.02811-25.5769-0.292499-10.6706-24.7832-4.02811
1770000000452-64.4448-62.4448-4.0278-25.5749-0.292477-10.6698-24.7812-4.0278
1780000000452-64.4294-62.4294-4.02684-25.5688-0.292407-10.6672-24.7751-4.02684
1790000000452-64.426-62.426-4.02662-25.5675-0.292391-10.6667-24.7738-4.02662
1800000006751-64.4225-58.4225-4.29484-26.1221-0.315268-10.9375-23.6892-4.29484
1810000000452-64.4172-62.4172-4.02607-25.564-0.292351-10.6652-24.7703-4.02607
1820000000452-64.4057-62.4057-4.02535-25.5594-0.292299-10.6633-24.7657-4.02535
1830000000452-64.3978-62.3978-4.02487-25.5563-0.292263-10.662-24.7626-4.02487
1840000000452-64.3909-62.3909-4.02443-25.5535-0.292232-10.6609-24.7598-4.02443
1850000000392-64.3879-58.3879-3.38884-24.1298-0.257262-10.2171-21.8812-3.38884
1860000007086-64.3872-50.3872-2.92669-22.9787-0.214381-9.61454-17.9823-2.79944
1870000003277-64.3508-38.3508-3.06432-23.3246-0.217112-9.65156-13.9006-3.06432
1880000000214-64.3445-34.3445-3.21723-23.7047-0.229445-9.83031-12.6526-3.21723
1890000003377-64.3444-42.3444-3.21722-23.7047-0.229513-9.83127-15.5998-3.21722
1900000000392-64.3406-58.3406-3.38635-24.112-0.257073-10.2096-21.8635-3.38635
191855-64.3339-54.3339-3.57411-24.548-0.270002-10.3773-20.7323-3.57411
1920000003026-64.2899-32.2899-2.92227-22.944-0.208403-9.51473-11.5237-2.92227
1930000002478-64.2897-58.2897-4.59212-26.6747-0.337954-11.1784-24.1852-4.59212
1940000000452-64.28-62.28-4.0175-25.5095-0.291728-10.6425-24.7158-4.0175
1950000004717-64.2752-50.2752-3.3829-24.0875-0.250711-10.1178-18.8409-3.3829
1966153-64.236-62.236-4.01475-25.4921-0.296963-10.7009-24.6984-4.01475
1970000002478-64.2258-58.2258-4.58756-26.6482-0.337619-11.1673-24.1587-4.58756
1980000007447-64.2104-50.2104-3.05764-23.2737-0.222698-9.71946-18.1993-2.91865
1990000000582-64.1853-50.1853-4.27902-26.0259-0.314107-10.8972-20.3491-4.27902
2000000002773-64.1752-44.1752-2.91706-22.903-0.212221-9.5611-15.7654-2.91706

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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