Protein sequence
Chain A:
QQFINNLQVAFIKVDNVVASFDPDQKPIVDKNDRDNRQAFDGISQLREEXSNKAIKNPTKKNQXFSDFIDKSNDLINKDNLIDVESSTKSFQKFGDQRXQIFTSWVSHQKDPSKINTRSIRNFMENIIQPPIPDDKEKAEFLKSAKQSFAGIIIGNQIRTDQKFMGVFDESLKERQEAEKNGGPTGGDWLDIFLSFIF

Chain E:
GPNIQKLLXQRTTIAAMETI

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
12872-59.9954-45.9954-7.49943-29.9977-0.491282-12.0927-22.9977-4.99962
20000004841-59.6603-41.6603-5.96603-27.6919-0.392125-11.1755-19.337-4.58925
3728-58.0494-46.0494-3.86996-23.5379-0.289919-9.92257-18.6721-3.62809
4550-57.9914-47.9914-5.79914-26.9172-0.386275-10.9112-22.2756-4.46088
5560-57.8167-39.8167-5.78166-26.8361-0.380008-10.8301-18.4813-4.12976
6628-57.185-45.185-7.14813-28.5925-0.484086-11.6546-22.5925-5.19864
7192-57.1036-39.1036-5.71036-26.5051-0.375321-10.6965-18.1503-4.07883
80000004843-56.8511-42.8511-6.31679-27.3312-0.417574-11.0511-20.6007-4.73759
9691-56.507-44.507-6.27856-27.1657-0.424527-11.0672-21.3967-4.70892
100000004846-56.254-36.254-4.01814-23.3405-0.275404-9.55195-15.0423-3.30906
11361-56.1167-40.1167-5.10152-25.2325-0.348209-10.312-18.0382-3.74111
12640-55.948-47.948-5.08618-25.1567-0.362724-10.4323-21.5596-4.66234
130000000507-54.9315-46.9315-4.99377-24.6996-0.363294-10.311-21.1025-3.92368
14298-54.6861-40.6861-4.97146-24.5893-0.376735-10.4055-18.2943-3.90615
150000003418-54.504-38.504-4.542-23.8068-0.309355-9.72235-16.8182-3.4065
16307-54.3183-44.3183-6.03536-26.1135-0.414093-10.6905-21.306-4.52652
17672-53.8104-43.8104-5.97893-25.8693-0.407272-10.5651-21.0618-4.13926
180000002085-53.6961-41.6961-4.88146-24.1441-0.343633-9.96919-18.7484-4.47467
19421-53.6391-51.6391-4.46993-23.429-0.334793-9.87597-22.5555-3.83137
200000005574-53.554-31.554-4.46283-23.3919-0.300487-9.51634-13.7825-3.57027
21378-53.5107-43.5107-4.86461-24.0608-0.34487-9.95816-19.5644-4.11621
223479-53.4917-43.4917-7.64167-27.9632-0.504268-11.3-22.7356-5.34917
237469-53.2777-47.2777-5.32777-24.7293-0.38574-10.3069-21.9443-4.4398
24374-53.2245-51.2245-6.65306-26.6122-0.487734-11.1379-25.6122-4.83859
25369-53.0966-39.0966-5.89963-25.5262-0.398779-10.3981-18.7957-4.08436
26270-53.0717-43.0717-5.30717-24.6337-0.360684-10.0527-19.9921-3.79084
273563-52.7596-48.7596-4.05843-22.4381-0.302795-9.44605-20.737-3.76854
280000004510-52.6131-46.6131-5.8459-25.2937-0.417207-10.4917-22.4093-4.38443
292476-52.6036-36.6036-4.78215-23.6529-0.328432-9.68632-16.4586-4.04643
30224-52.5035-40.5035-5.83373-25.2411-0.403247-10.359-19.4721-4.3753
318076-52.4166-38.4166-5.24166-24.3296-0.349239-9.86326-17.8314-4.36805
322722-52.148-44.148-4.34566-22.7777-0.315609-9.5033-19.2834-4.01138
330000000169-52.1135-44.1135-5.21135-24.1889-0.379897-10.1047-20.4757-4.73759
340000001991-52.0865-44.0865-5.20865-24.1764-0.377001-10.0754-20.4631-4.73513
350000004120-51.972-39.972-4.331-22.7009-0.295088-9.27179-17.4594-3.71229
36371-51.7705-41.7705-6.47132-25.8853-0.449662-10.6419-20.8853-5.17705
37373-51.615-37.615-4.30125-22.5449-0.293044-9.20792-16.4299-3.03618
380000006602-51.2541-47.2541-5.12541-23.7901-0.37102-9.91482-21.9334-4.65947
390000002337-51.1825-43.1825-4.65295-23.0139-0.3385-9.60728-19.4168-4.26521
40364-51.1176-43.1176-7.30251-26.7221-0.4957-10.9007-22.5401-5.11176
410000003512-51.105-51.105-5.67833-24.5687-0.43625-10.4445-24.5687-5.1105
42856-51.0449-45.0449-5.67165-24.5398-0.417853-10.2875-21.6553-5.67165
430000005588-50.9297-46.9297-6.36621-25.4648-0.462543-10.6259-23.4648-5.09297
440000002317-50.874-40.874-4.62491-22.8752-0.332124-9.50818-18.3788-3.91339
45372-50.8146-34.8146-3.90881-21.6109-0.26722-8.83653-14.8063-3.38764
46365-50.7895-40.7895-7.25565-26.5506-0.492519-10.8307-21.3231-5.64328
47395-50.4807-40.4807-5.60897-24.2686-0.38777-9.96036-19.4611-5.60897
480000000477-50.4705-40.4705-4.58823-22.6938-0.327212-9.41098-18.1973-4.20588
497963-50.4695-40.4695-6.30868-25.2347-0.427388-10.2871-20.2347-5.04695
50321-50.4186-42.4186-4.58351-22.6704-0.335744-9.48556-19.0733-4.20155
51370-50.4094-44.4094-7.20134-26.3519-0.488832-10.7496-23.2153-5.04094
52415-50.3149-48.3149-4.19291-21.9771-0.310142-9.22539-21.1035-3.59392
53270-50.2468-40.2468-5.02468-23.3225-0.341486-9.51766-18.6809-3.86514
54664-50.2372-38.2372-4.18643-21.9431-0.285238-8.9623-16.7016-3.58837
55491-50.1987-44.1987-4.56352-22.5715-0.329942-9.40316-19.8737-4.18322
56449-50.1233-50.1233-3.58024-20.7968-0.260836-8.68592-20.7968-3.58024
570000001114-50.1223-38.1223-4.17686-21.893-0.29627-9.06254-16.6515-3.58017
58198-50.0928-38.0928-3.85329-21.304-0.273426-8.8199-16.2005-3.33952
59321-49.9876-41.9876-4.54433-22.4766-0.332874-9.40448-18.8795-4.16563
603580-49.9218-45.9218-5.54686-23.9999-0.40216-10.0075-22.0769-4.99218
611903-49.7409-35.7409-3.55292-20.6382-0.251001-8.53168-14.8294-3.10881
620000001570-49.7191-45.7191-4.51992-22.3559-0.330993-9.35308-20.5573-4.51992
635490-49.6503-45.6503-4.51366-22.325-0.328457-9.32053-20.5264-4.13752
64595-49.6327-33.6327-4.13606-21.6791-0.284898-8.88673-14.6904-3.10204
65234-49.5649-43.5649-4.13041-21.6495-0.317285-9.20307-19.0287-4.13041
66595-49.5629-33.5629-4.13024-21.6486-0.284498-8.87423-14.6599-3.54021
67368-49.5142-47.5142-4.12618-21.6273-0.303489-9.06151-20.7537-3.80878
68363-49.4506-41.4506-7.06437-25.8507-0.479535-10.5452-21.6686-5.49451
69263-49.3563-43.3563-8.22606-27.1618-0.553968-11.0507-23.8599-5.48404
70376-49.2941-47.2941-6.16176-24.647-0.451717-10.3154-23.647-4.48128
71264-49.0941-41.0941-8.18234-27.0175-0.551024-10.992-22.6149-5.4549
72297-48.9549-38.9549-5.43944-23.5351-0.375998-9.65887-18.7276-5.43944
73379-48.8861-38.8861-4.44419-21.9813-0.305202-9.00159-17.4849-4.07384
746610-48.857-26.857-2.71428-18.6424-0.199937-7.81475-10.2479-2.71428
750000001672-48.8027-48.8027-4.43661-21.9438-0.320589-9.13998-21.9438-4.43661
7674-48.7593-32.7593-3.75071-20.7369-0.264608-8.56852-13.9322-3.75071
77279-48.733-32.733-3.48093-20.22-0.248283-8.38554-13.5814-3.48093
78414-48.7327-46.7327-4.06106-21.286-0.300389-8.93528-20.4124-3.48091
791861-48.6873-46.6873-4.86873-22.5986-0.362764-9.50936-21.6703-4.86873
80589-48.5878-44.5878-4.85878-22.5525-0.344184-9.33144-20.6958-4.41707
8144-48.4789-40.4789-6.05986-24.2394-0.41024-9.87903-20.2394-6.05986
826678-48.4734-44.4734-4.84734-22.4993-0.343272-9.30854-20.6427-4.84734
83314-48.4713-38.4713-6.05891-24.2356-0.331405-9.19975-19.2356-6.05891
847562-48.3265-48.3265-4.83265-22.4312-0.368421-9.51127-22.4312-4.39332
850000002064-48.1977-38.1977-4.38161-21.6718-0.312477-8.98719-17.1754-4.38161
86454-48.1745-44.1745-4.3795-21.6614-0.325073-9.10343-19.8628-4.3795
876270-48.1523-44.1523-5.35026-23.1492-0.391132-9.67949-21.2262-4.81523
886268-48.1248-46.1248-5.3472-23.136-0.394052-9.69983-22.1745-4.81248
89829-48.0328-44.0328-5.33698-23.0918-0.393331-9.68155-21.1688-4.80328
900000001598-47.8891-39.8891-3.99076-20.9175-0.291658-8.74546-17.4232-3.99076
91101-47.844-39.844-4.7844-22.2072-0.327232-9.08177-18.4939-4.7844
92362-47.8236-43.8236-4.78236-22.1977-0.348731-9.27381-20.3411-4.3476
93314-47.7954-37.7954-5.97442-23.8977-0.326784-9.07146-18.8977-5.97442
940000003385-47.7871-43.7871-3.67593-20.3234-0.284136-8.65731-18.6222-3.67593
95375-47.742-45.742-5.96774-23.871-0.437494-9.99058-22.871-4.7742
966097-47.6992-39.6992-4.76992-22.14-0.350143-9.2702-18.4267-4.76992
97496-47.6747-41.6747-3.97289-20.8238-0.290352-8.7063-18.2031-3.97289
980000001664-47.6276-43.6276-4.32978-21.4155-0.304797-8.84252-19.6169-3.96896
992572-47.5183-45.5183-4.75183-22.056-0.348814-9.23504-21.1277-4.75183
100296-47.373-45.373-4.30664-21.301-0.299587-8.76049-20.4017-3.94775
1012894-47.3027-41.3027-4.30024-21.2694-0.31919-8.93868-18.5715-4.30024
1020000002683-47.2683-45.2683-6.75261-24.7099-0.502277-10.3919-23.6644-5.90853
1032013-47.25-31.25-4.29546-21.2457-0.302381-8.77242-14.0514-4.29546
104296-47.2301-45.2301-4.29364-21.2367-0.298683-8.73405-20.3375-3.93584
105181-47.1666-47.1666-4.71666-21.8928-0.34902-9.19122-21.8928-3.93055
1062582-47.1416-37.1416-5.8927-23.5708-0.313667-8.86664-18.5708-5.8927
107155-46.9635-32.9635-3.91362-20.5132-0.269738-8.41047-14.3981-3.35453
108456-46.9164-42.9164-6.70235-24.5259-0.46863-10.104-22.4349-5.86455
109482-46.9001-36.9001-4.26365-21.0884-0.289257-8.6009-16.5919-3.90834
110319-46.8947-38.8947-6.69924-24.5146-0.410636-9.66573-20.3325-6.69924
111277-46.856-34.856-3.90467-20.4662-0.278527-8.48788-15.2248-3.60431
112320-46.8322-36.8322-5.85402-23.4161-0.315845-8.84818-18.4161-5.85402
113489-46.7741-42.7741-4.67741-21.7106-0.343564-9.09229-19.854-4.67741
114597-46.542-36.542-3.58015-19.7939-0.250011-8.1511-15.541-3.32443
1155534-46.5166-32.5166-4.22878-20.9159-0.293974-8.60019-14.6209-4.22878
11674-46.4765-30.4765-3.57512-19.766-0.25222-8.16736-12.9614-3.57512
117579-46.3797-38.3797-2.89873-18.4058-0.186786-7.37904-15.231-2.72822
1180000002208-46.3303-38.3303-3.86086-20.2366-0.280399-8.44311-16.7423-3.86086
1196521-46.2156-40.2156-7.70261-25.4335-0.513302-10.3114-22.1315-5.77696
1207693-46.1865-36.1865-3.84888-20.1738-0.265211-8.27067-15.8059-3.29904
1212019-46.1851-30.1851-3.84876-20.1732-0.271288-8.3332-13.1846-3.5527
1220000002608-46.178-42.178-4.198-20.7637-0.307419-8.68695-18.9651-4.198
123181-46.136-46.136-4.6136-21.4144-0.341394-8.99039-21.4144-3.84467
12448-46.0527-42.0527-7.67545-25.3438-0.522708-10.3496-23.1425-6.57896
125591-46.0406-42.0406-4.18551-20.7019-0.296665-8.56741-18.9033-4.18551
1260000000192-46.0281-42.0281-5.11424-22.128-0.383108-9.32802-20.205-5.11424
12749-46.0005-44.0005-5.11117-22.1148-0.382878-9.32242-21.1533-5.11117
128455-45.9706-41.9706-4.17915-20.6704-0.310202-8.68697-18.8719-4.17915
1293486-45.8043-39.8043-9.16086-26.7865-0.610155-10.858-23.2777-5.72554
1300000004112-45.7495-43.7495-5.08328-21.9941-0.36278-9.12302-21.0326-4.57495
131661-45.6658-43.6658-3.80549-19.9464-0.271452-8.27228-19.0728-3.80549
132315-45.6109-41.6109-7.60181-25.1006-0.460019-9.85456-22.8993-7.60181
133641-45.6-39.6-4.14546-20.5038-0.299551-8.54018-17.8059-4.14546
1340000004581-45.5113-33.5113-3.79261-19.8789-0.252622-8.05816-14.6374-3.03408
135156-45.441-31.441-3.78675-19.8482-0.260993-8.13782-13.7331-3.24578
1364-45.3128-35.3128-2.83205-17.9824-0.207617-7.52607-14.0139-2.66546
137494-45.298-43.298-5.66225-22.649-0.418906-9.50805-21.649-5.66225
138315-44.9329-40.9329-7.48882-24.7276-0.453181-9.70809-22.5263-7.48882
139172-44.8506-40.8506-8.97012-26.2288-0.622389-10.7779-23.8896-7.4751
1406693-44.7223-20.7223-2.98149-18.134-0.210551-7.49553-8.40249-2.98149
1412357-44.6684-34.6684-2.79178-17.7267-0.208486-7.46493-13.7582-2.79178
142318-44.6419-36.6419-6.37742-23.3369-0.293149-8.35972-19.1549-6.37742
14348-44.6159-40.6159-7.43598-24.5531-0.5064-10.0267-22.3518-6.3737
144396-44.3356-30.3356-4.03051-19.9353-0.28019-8.19696-13.6402-4.03051
145122-44.2644-34.2644-2.95096-17.9483-0.214634-7.49209-13.8935-2.95096
1464584-44.1524-38.1524-3.67937-19.2853-0.268832-8.06238-16.6646-3.67937
147322-44.1403-38.1403-7.35672-24.2914-0.445187-9.53684-20.9894-7.35672
1480000000138-44.0319-44.0319-4.0029-19.7987-0.293132-8.28322-19.7987-4.0029
1492389-43.8624-39.8624-3.37403-18.6543-0.246227-7.79544-16.9531-2.92416
150310-43.7463-39.7463-4.37463-20.3052-0.321125-8.50196-18.4486-4.37463
1510000001734-43.639-43.639-3.96718-19.622-0.298615-8.2849-19.622-3.96718
152450-43.6327-43.6327-6.23324-22.8093-0.454119-9.52645-22.8093-6.23324
1530000004121-43.5494-31.5494-3.34995-18.5211-0.22432-7.52102-13.4176-2.90329
154590-43.5226-39.5226-3.9566-19.5697-0.28044-8.09884-17.7711-3.9566
155174-43.3165-43.3165-3.93786-19.477-0.294242-8.20358-19.477-3.93786
1560000003871-43.2744-41.2744-3.93403-19.4581-0.280558-8.06916-18.5588-3.93403
1570000003391-43.1836-39.1836-3.92578-19.4172-0.287484-8.12363-17.6187-3.92578
1580000002412-43.105-43.105-4.3105-20.0076-0.316418-8.37733-20.0076-4.3105
159554-43.0245-37.0245-3.58538-18.7927-0.258919-7.82586-16.172-3.30958
160204-42.8447-38.8447-3.29575-18.2214-0.240514-7.61456-16.5203-2.85631
161481-42.8013-28.8013-3.05724-17.7588-0.20557-7.22146-11.9501-2.85342
162201-42.6349-40.6349-3.04535-17.6898-0.215052-7.3118-16.86-2.84233
163313-42.6234-34.6234-3.27872-18.1273-0.239159-7.57404-14.725-3.27872
1646114-42.6132-16.6132-2.66333-16.9111-0.186602-6.97164-6.59295-2.66333
165204-42.4633-38.4633-3.26641-18.0592-0.238373-7.54678-16.3581-2.83089
16692-42.3151-38.3151-3.02251-17.5571-0.215586-7.28121-15.8975-3.02251
1670000001028-42.2454-28.2454-3.01753-17.5282-0.214239-7.25805-11.7194-2.81636
1680000000874-42.2309-26.2309-2.63943-16.7593-0.189923-6.97074-10.4097-2.63943
1690000002780-42.1883-40.1883-3.51569-18.4274-0.2602-7.73684-17.5539-3.51569
1700000003523-42.0022-30.0022-3.23094-17.8631-0.216303-7.25331-12.7597-2.80015
171295-41.9255-33.9255-3.49379-18.3127-0.238019-7.47922-14.8183-2.79504
172155-41.7881-27.7881-3.48234-18.2526-0.240012-7.48364-12.1376-2.98486
1730000005198-41.6671-41.6671-2.97622-17.2882-0.216831-7.22053-17.2882-2.97622
1746131-41.5574-37.5574-3.46312-18.1519-0.253097-7.58918-16.4047-3.46312
175278-41.4247-21.4247-2.58904-16.4394-0.184658-6.81756-8.50239-2.58904
1760000001831-41.2832-39.2832-3.75302-18.5628-0.267649-7.69787-17.6635-3.44027
177458-41.1904-41.1904-2.94217-17.0904-0.221266-7.21388-17.0904-2.94217
178317-41.0159-31.0159-5.12699-20.508-0.222497-7.20681-15.508-5.12699
1790000002746-41.0089-39.0089-3.72808-18.4394-0.273007-7.71454-17.5401-3.72808
18051-40.877-34.877-3.40642-17.8547-0.245995-7.43524-15.2339-3.14439
1812971-40.8363-32.8363-3.40302-17.8369-0.248704-7.45747-14.3426-3.40302
1820000003586-40.7216-40.7216-3.70196-18.3102-0.267504-7.62652-18.3102-3.70196
1832352-40.3255-40.3255-3.36046-17.6138-0.239708-7.30489-17.6138-3.36046
1846694-39.9645-11.9645-2.35085-15.5426-0.164877-6.40968-4.65312-2.22025
18530-39.8659-37.8659-2.84757-16.5409-0.207458-6.90841-15.7111-2.84757
1862918-39.8653-27.8653-2.65769-16.1646-0.191471-6.72612-11.2988-2.34502
1870000003101-39.8357-19.8357-2.34327-15.4925-0.170032-6.46186-7.71431-2.21309
1882531-39.7918-37.7918-3.06091-16.9231-0.224508-7.08392-16.0725-3.06091
1890000007192-39.1114-37.1114-3.00857-16.6337-0.222017-6.97693-15.7831-3.00857
1907700-39.1086-19.1086-1.95543-14.4077-0.141512-6.00408-7.03968-1.95543
1912479-39.0062-35.0062-3.25051-17.0375-0.231981-7.06707-15.2904-3.25051
1925535-38.9322-38.9322-2.78087-16.1535-0.214824-6.87966-16.1535-2.59548
193126-38.9026-26.9026-2.59351-15.7742-0.175863-6.43246-10.9085-2.16125
1940000001989-38.8244-32.8244-2.77317-16.1088-0.199854-6.70359-13.6193-2.77317
19545-38.6152-38.6152-9.6538-24.3261-0.65372-9.91523-24.3261-7.72304
196134-38.5455-36.5455-3.50414-17.3318-0.256607-7.25113-16.4325-3.50414
1977652-38.416-30.416-2.56106-15.5769-0.184472-6.48114-12.3331-2.401
198726-37.7668-17.7668-2.22158-14.6879-0.1626-6.14394-6.90971-1.88834
1990000007441-37.7333-25.7333-2.0963-14.398-0.154469-6.0362-9.81911-1.88667
2006669-37.3859-35.3859-2.67042-15.5119-0.198622-6.5235-14.6821-2.49239

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 :