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
  Con.C23H25NO26.6180514.6180.254542.233940.0190480.9413914.934370.25454
17917-90.193-58.193-4.2949-32.6914-0.306298-13.557-21.0926-4.2949
22851-88.1899-48.1899-3.67458-30.5737-0.260488-12.6534-16.7065-3.5276
3281-88.0433-50.0433-4.19254-31.9122-0.28922-13.088-18.1387-3.66847
4561-87.892-49.892-3.99509-31.3672-0.281237-12.9516-17.8056-3.82139
595-85.0927-59.0927-3.69968-29.9215-0.270644-12.514-20.779-3.69968
688-83.2453-71.2453-4.62474-31.764-0.3465-13.3908-27.1852-4.62474
7586-82.249-56.249-3.73859-29.3532-0.270151-12.2261-20.0743-3.57604
8587-81.9493-55.9493-3.90235-29.7034-0.282166-12.3746-20.2794-3.72497
90000003101-80.2235-60.2235-4.71903-31.1998-0.34242-13.0133-23.4216-4.22229
103483-80.1816-42.1816-3.20726-27.4217-0.227467-11.3507-14.4259-3.20726
11726-80.1399-60.1399-4.71411-31.1673-0.345032-13.0372-23.3891-4.71411
125542-80.0438-58.0438-3.07861-27.019-0.217315-11.1664-19.5929-2.58206
13562-79.405-49.405-3.60932-28.3383-0.26081-11.8034-17.6318-3.45239
147441-79.3426-67.3426-5.28951-32.1718-0.396265-13.5623-27.3061-4.95891
15217-79.1642-65.1642-3.44192-27.8368-0.248699-11.5943-22.9139-3.29851
162948-78.701-46.701-3.93505-28.9937-0.27666-11.9666-17.2048-3.93505
17325-78.3468-66.3468-3.91734-28.8632-0.298653-12.2387-24.4424-3.91734
18728-78.1024-66.1024-5.20683-31.669-0.390071-13.3503-26.8032-4.8814
197700-77.3185-57.3185-3.86593-28.4844-0.279773-11.8702-21.1163-3.86593
20210-77.2955-29.2955-2.66536-25.1587-0.185566-10.3499-9.53532-2.4934
211924-77.1647-45.1647-4.0613-28.918-0.285328-11.9324-16.9258-3.85824
226610-77.098-55.098-4.28322-29.4184-0.315508-12.332-21.0238-4.05779
236596-77.0686-49.0686-4.28159-29.4072-0.302943-12.1629-18.7232-4.28159
240000006353-76.425-68.425-3.63928-27.701-0.265967-11.5815-24.8013-3.63928
255787-76.2647-42.2647-3.63165-27.6429-0.255499-11.4116-15.3193-3.63165
26325-76.2175-64.2175-3.81087-28.0788-0.290536-11.9061-23.6579-3.81087
270000000874-75.9419-59.9419-4.74637-30.1376-0.34153-12.5352-23.788-4.74637
28416-75.8763-41.8763-3.03505-25.9493-0.217718-10.7821-14.3215-3.03505
291903-75.2649-61.2649-5.37607-31.2284-0.3798-12.9096-25.4196-4.42735
306114-74.858-48.858-4.67863-29.7074-0.327801-12.247-19.3893-4.40341
31278-73.842-53.842-4.61512-29.3042-0.329164-12.1527-21.3672-4.61512
320000004270-73.3789-47.3789-4.3164-28.5379-0.302731-11.7688-18.4262-4.3164
330000001028-72.8769-58.8769-5.20549-30.2376-0.369581-12.5207-24.4288-4.28688
346694-72.7498-44.7498-4.2794-28.2932-0.300136-11.6679-17.4037-4.04166
357903-72.7254-38.7254-3.63627-26.7923-0.255654-11.058-14.2666-3.46312
362019-72.6574-56.6574-6.05479-31.7361-0.426784-13.1096-24.7474-5.58903
370000003765-72.4257-36.4257-3.44884-26.2514-0.244218-10.8606-13.2028-3.44884
38552-71.6397-49.6397-4.2141-27.8615-0.308268-11.6523-19.3054-4.2141
390000005725-71.5764-61.5764-3.57882-26.369-0.261876-11.0292-22.6849-3.57882
400000002917-71.5075-43.5075-4.20632-27.81-0.297381-11.4993-16.9205-4.20632
41419-71.3355-41.3355-2.85342-24.3964-0.208303-10.1961-14.1366-2.74367
42727-71.2326-65.2326-5.08804-29.5553-0.390937-12.5648-27.0659-5.08804
430000005574-71.0229-49.0229-5.91858-31.0221-0.398504-12.6205-21.4127-4.73486
440000005351-70.5013-58.5013-3.06527-24.7906-0.227179-10.4133-20.571-2.93755
450000005721-70.0582-62.0582-3.04601-24.6348-0.225001-10.3364-21.8218-3.04601
46853-70.0167-62.0167-4.37604-27.7861-0.3299-11.738-24.6113-4.37604
470000004252-69.9101-29.9101-3.03957-24.5828-0.21409-10.1522-10.5174-2.91292
480000005719-69.8471-47.8471-2.68643-23.5771-0.195389-9.84159-16.151-2.68643
490000002317-69.8297-59.8297-6.34816-31.3985-0.455873-13.0509-26.9021-4.98784
50513-69.0894-57.0894-2.76357-23.6282-0.204793-9.92459-19.5243-2.76357
51298-68.9297-54.9297-6.26633-30.9938-0.47486-13.1157-24.6988-5.30228
520000003418-68.6612-52.6612-5.72177-29.9906-0.389709-12.2477-23.0019-4.90437
53211-68.4902-48.4902-3.60475-25.6671-0.256243-10.6325-18.172-3.42451
540000005664-68.3402-54.3402-3.41701-25.1767-0.256606-10.622-20.0191-3.2543
550000004157-68.2136-56.2136-3.78965-26.0284-0.279246-10.9121-21.4495-3.59019
565001-68.1437-58.1437-4.25898-27.0428-0.318054-11.3881-23.0743-4.00845
57595-68.1333-52.1333-5.67777-29.7599-0.391094-12.1993-22.7713-4.54222
582476-67.6399-51.6399-6.14908-30.4139-0.422311-12.4551-23.2196-5.63666
590000001036-67.3734-57.3734-4.21084-26.7371-0.300442-11.0895-22.7686-3.74297
60321-67.3059-59.3059-6.11871-30.2637-0.448198-12.6627-26.6665-5.60882
61520-67.1284-51.1284-3.94873-26.107-0.27939-10.7979-19.8844-3.35642
62855-66.8271-56.8271-3.71261-25.4993-0.280466-10.7794-21.6836-3.71261
63579-66.7877-58.7877-4.17423-26.5047-0.268975-10.626-23.3299-3.92869
644638-66.5899-50.5899-3.50473-24.955-0.249992-10.3494-18.9589-3.50473
656115-66.3331-60.3331-4.73808-27.5225-0.345115-11.4941-25.033-4.73808
660000005723-66.2053-60.2053-3.15263-23.9968-0.232029-10.0564-21.822-3.15263
67658-66.1047-52.1047-3.4792-24.7731-0.252025-10.3269-19.5266-3.4792
686669-66.0544-64.0544-4.71817-27.4069-0.350932-11.5259-26.577-4.71817
690000001912-65.943-43.943-3.47069-24.7126-0.253275-10.3271-16.4679-3.29715
70595-65.908-49.908-5.49233-28.788-0.378321-11.8008-21.7993-4.11925
71418-65.8649-35.8649-2.6346-22.5255-0.191203-9.39582-12.2656-2.6346
72373-65.5596-51.5596-5.4633-28.6358-0.372214-11.6956-22.5207-4.09748
732357-65.5347-55.5347-4.09592-26.0074-0.305877-10.9521-22.0389-3.85498
74591-65.4468-61.4468-5.94971-29.4278-0.42171-12.1786-27.6292-5.94971
75321-65.4187-57.4187-5.94715-29.4151-0.435631-12.3076-25.818-5.45155
76279-65.2876-49.2876-4.6634-27.0887-0.332625-11.2341-20.4501-4.6634
770000005713-65.2186-53.2186-2.60874-22.3044-0.192147-9.34958-18.2005-2.60874
78378-65.1199-55.1199-5.91999-29.2808-0.41969-12.1186-24.7843-4.65142
790000000507-65.0662-57.0662-5.91511-29.2566-0.430321-12.2133-25.6595-5.00509
802722-64.9919-56.9919-5.41599-28.3878-0.393342-11.8439-24.8935-5.41599
810000003385-64.9646-60.9646-4.99728-27.6288-0.386271-11.7693-25.9277-4.99728
820000004841-64.9296-46.9296-6.49296-30.1376-0.426759-12.1625-21.7828-4.63783
83234-64.8701-58.8701-5.40584-28.3346-0.415259-12.0449-25.7139-5.40584
84560-64.8669-46.8669-6.48669-30.1085-0.426347-12.1507-21.7537-4.63335
856693-64.7008-40.7008-4.31339-26.2349-0.304609-10.8439-16.5034-4.31339
860000001570-64.5653-60.5653-5.86957-29.0314-0.429828-12.1459-27.2328-5.38044
870000004120-64.3767-52.3767-5.36473-28.1191-0.365519-11.4848-22.8776-4.29178
88577-64.351-48.351-3.3869-24.1159-0.236369-9.92889-18.1198-2.92505
890000004160-64.1264-50.1264-3.37507-24.0317-0.246376-10.0436-18.7852-3.20632
90198-63.9124-51.9124-4.91634-27.1813-0.348859-11.2531-22.0778-3.99452
91417-63.8802-31.8802-2.55521-21.8467-0.184363-9.09498-10.9029-2.55521
92481-63.7936-49.7936-4.55668-26.4688-0.306394-10.7633-20.66-4.2529
930000006602-63.7708-59.7708-6.37708-29.5998-0.461626-12.3361-27.7431-5.79734
94122-63.7502-53.7502-4.25001-25.8494-0.309119-10.7902-21.7946-4.25001
95372-63.6084-47.6084-4.89295-27.052-0.334499-11.0613-20.2474-4.24056
96589-63.5361-59.5361-6.35361-29.4908-0.450075-12.2023-27.6342-5.77601
97664-63.4865-51.4865-5.29054-27.7303-0.360465-11.326-22.4888-4.23243
987733-63.4388-51.4388-4.22925-25.7232-0.30177-10.6691-20.8574-3.96492
99277-63.4009-51.4009-5.2834-27.6929-0.376875-11.485-22.4514-5.2834
1000000000169-63.2078-55.2078-6.32078-29.3385-0.460772-12.2558-25.6252-5.26732
1010000004846-63.1613-43.1613-4.51152-26.2065-0.30922-10.7248-17.9082-3.94758
1025534-63.148-49.148-5.74073-28.3941-0.39908-11.6751-22.0991-5.74073
1030000004121-63.1449-51.1449-4.8573-26.8549-0.325255-10.9052-21.7514-3.94656
1040000003523-63.0618-51.0618-4.85091-26.8196-0.324756-10.8901-21.7161-3.94136
105628-63.054-51.054-7.88174-31.527-0.533767-12.8507-25.527-5.73218
1060000001114-63.0088-51.0088-5.25074-27.5216-0.372441-11.3925-22.2802-4.20059
1072918-62.9602-50.9602-4.19735-25.5291-0.302394-10.6227-20.6633-3.93501
1085535-62.9474-62.9474-4.49624-26.1177-0.347338-11.1234-26.1177-4.49624
109656-62.9366-46.9366-3.14683-23.186-0.224525-9.61665-17.2916-2.99698
11074-62.8084-46.8084-4.83141-26.7118-0.34085-11.0374-19.9072-4.83141
1112013-62.7101-46.7101-5.70092-28.1972-0.401319-11.6427-21.0029-5.70092
1122972-62.6856-54.6856-4.82197-26.6596-0.351728-11.139-23.2573-4.82197
113491-62.6727-56.6727-5.69752-28.1804-0.41193-11.7398-25.4826-5.22273
114458-62.6688-62.6688-4.47634-26.0021-0.336643-10.9755-26.0021-4.47634
1158076-62.6263-48.6263-6.26263-29.0685-0.417264-11.7844-22.5703-5.6933
116496-62.5571-56.5571-5.21309-27.3243-0.380991-11.4241-24.7036-5.21309
117604-62.5252-58.5252-3.90782-24.8131-0.28655-10.3857-23.2257-3.67795
1180000001991-62.463-54.463-6.2463-28.9928-0.452107-12.0827-25.2795-5.67846
1190000004843-62.3982-48.3982-6.93313-29.9979-0.458318-12.1293-23.2674-4.79986
1202894-62.3824-56.3824-5.67112-28.0499-0.420945-11.7883-25.352-5.67112
1214584-62.3071-56.3071-5.19226-27.2151-0.379371-11.3775-24.5944-5.19226
1220000006730-62.2614-48.2614-3.89134-24.7084-0.275223-10.2182-19.1525-3.66243
123856-62.197-56.197-6.91078-29.9012-0.509144-12.5351-27.0167-6.2197
1240000005729-62.0829-46.0829-2.58679-21.5229-0.189618-9.00758-15.976-2.58679
125633-62.0665-62.0665-4.13777-25.1667-0.300894-10.5045-25.1667-4.13777
1260000005539-61.9686-47.9686-3.09843-22.8294-0.232681-9.63167-17.6718-2.95089
127192-61.8504-43.8504-6.18504-28.7084-0.40652-11.5857-20.3536-5.1542
1280000001598-61.8377-53.8377-5.15314-27.0101-0.376609-11.2927-23.5158-5.15314
1290000002608-61.7755-57.7755-5.61595-27.777-0.411255-11.6211-25.9784-5.14796
1300000000769-61.6612-31.6612-2.93625-22.3497-0.206545-9.22599-11.4759-2.93625
1310000002451-61.6603-61.6603-3.62707-23.9804-0.279989-10.2106-23.9804-3.62707
132590-61.5489-57.5489-5.59536-27.6751-0.396594-11.4533-25.8766-5.59536
1335804-61.4342-33.4342-3.41301-23.4415-0.239588-9.67004-12.7575-3.41301
134361-61.4107-45.4107-5.58279-27.613-0.381059-11.2848-20.4187-4.7239
135487-61.3267-49.3267-2.45307-20.9734-0.182319-8.81814-16.8695-2.45307
136454-61.3245-57.3245-5.57495-27.5742-0.413807-11.5884-25.7756-5.57495
1372068-61.1998-55.1998-3.59999-23.8013-0.268143-10.0143-21.4678-3.59999
138455-61.1899-57.1899-5.56272-27.5137-0.412899-11.5629-25.7151-5.56272
139126-61.1249-49.1249-4.07499-24.7849-0.276321-10.1069-19.9192-3.59558
140369-61.0681-47.0681-6.78535-29.3585-0.458648-11.9592-22.628-5.55165
141691-61.0151-49.0151-6.77946-29.333-0.458395-11.9501-23.564-6.10151
142527-60.9989-58.9989-4.06659-24.7338-0.314071-10.5331-23.9229-4.06659
1430000007471-60.8738-52.8738-3.80461-24.1578-0.286821-10.2053-20.983-3.58081
144396-60.7741-46.7741-5.52491-27.3267-0.384077-11.2362-21.0317-5.52491
1457693-60.6239-50.6239-5.05199-26.4799-0.348113-10.856-22.112-4.66338
1460000001664-60.6153-56.6153-5.51048-27.2553-0.387913-11.2538-25.4567-5.05127
147156-60.5991-46.5991-5.04992-26.4691-0.348055-10.8524-20.354-4.66147
1485490-60.4406-56.4406-5.4946-27.1768-0.39984-11.3461-25.3782-5.03672
149313-60.4021-52.4021-4.64632-25.6884-0.338915-10.7333-22.2861-4.64632
150597-60.3917-50.3917-4.64552-25.684-0.324408-10.5767-21.4311-4.31369
1516131-60.3461-56.3461-5.02884-26.3586-0.367525-11.0203-24.6114-5.02884
152155-60.2364-46.2364-5.0197-26.3107-0.345972-10.7875-20.1956-4.63357
153379-60.2218-50.2218-5.47471-27.0784-0.375973-11.0889-22.582-5.47471
1540000007192-60.1999-58.1999-4.63076-25.6024-0.341726-10.7388-24.7518-4.63076
155371-60.094-50.094-7.51175-30.047-0.521957-12.3528-25.047-5.46309
1566678-60.0533-56.0533-6.00533-27.8743-0.425277-11.5323-26.0176-6.00533
1570000007441-60.0045-48.0045-3.33358-22.896-0.24564-9.59892-18.3171-3.15813
158489-59.9818-55.9818-5.99818-27.8411-0.440577-11.6597-25.9845-5.99818
1592444-59.9712-37.9712-2.72597-21.4027-0.189602-8.8019-13.5513-2.72597
160270-59.97-49.97-5.997-27.8356-0.407566-11.3594-23.194-4.9975
161289-59.9245-47.9245-2.99623-22.0764-0.21846-9.22275-17.6555-2.99623
162518-59.9075-59.9075-2.99537-22.0701-0.22581-9.32328-22.0701-2.99537
1630000000477-59.8963-49.8963-5.44512-26.932-0.388322-11.1686-22.4356-5.44512
1642971-59.8499-51.8499-4.98749-26.1419-0.364503-10.9297-22.6475-4.98749
16574-59.8212-43.8212-4.60163-25.4414-0.324639-10.5124-18.6367-4.60163
1667469-59.7371-53.7371-5.97371-27.7275-0.432508-11.5565-24.9426-4.97809
167297-59.5648-49.5648-6.61831-28.6358-0.457487-11.7522-23.8283-6.61831
168672-59.5172-49.5172-6.61302-28.6129-0.450464-11.6855-23.8054-5.95172
16930-59.469-57.469-4.24778-24.6745-0.30947-10.3054-23.8446-4.24778
1701882-59.4464-59.4464-4.24617-24.6651-0.312478-10.3361-24.6651-3.96309
171550-59.3863-49.3863-5.93863-27.5647-0.395566-11.1737-22.9231-4.94886
1720000002803-59.3701-57.3701-3.95801-24.0734-0.29804-10.1657-23.2625-3.95801
1734-59.2911-49.2911-3.70569-23.5297-0.271663-9.84774-19.5612-3.48771
1742389-59.2832-55.2832-4.56025-25.2126-0.332794-10.5361-23.5114-4.56025
1752953-59.2765-49.2765-3.95177-24.0354-0.287426-10.033-19.9806-3.95177
176308-59.1204-47.1204-3.94136-23.9721-0.277261-9.89588-19.1064-3.69502
1776077-59.1156-51.1156-3.47739-22.9907-0.254561-9.61757-19.8794-3.47739
178395-59.0359-49.0359-6.55954-28.3815-0.453487-11.6484-23.574-6.55954
179126-59.0261-47.0261-3.93507-23.9339-0.266833-9.75984-19.0682-3.47212
1806690-59.0067-15.0067-2.36027-20.18-0.167316-8.35181-5.13223-2.36027
1810000004581-58.8645-46.8645-4.90538-25.7115-0.326742-10.4225-20.47-4.20461
1820000007252-58.8152-54.8152-3.45972-22.8739-0.248856-9.51282-21.3182-3.26751
183295-58.8114-50.8114-4.90095-25.6882-0.333882-10.4915-22.1939-3.92076
184270-58.7482-48.7482-5.87482-27.2685-0.399262-11.128-22.6269-4.1963
1851861-58.7281-56.7281-5.87281-27.2591-0.437577-11.4705-26.3308-5.87281
1860000004793-58.6927-56.6927-4.19234-24.3524-0.308532-10.2052-23.5225-4.19234
187131-58.6129-54.6129-3.66331-23.2605-0.26862-9.73588-21.6731-3.66331
188204-58.2956-54.2956-4.48428-24.7926-0.32725-10.3606-23.0914-4.48428
1890000002242-58.2525-20.2525-2.64784-20.7893-0.187556-8.60174-7.22776-2.64784
1906527-58.2378-42.2378-3.42575-22.6493-0.246413-9.41943-16.4268-3.23543
1910000003871-58.2332-56.2332-5.29393-26.1842-0.37754-10.8585-25.2849-5.29393
1920000005720-58.194-38.194-2.23823-19.6436-0.163714-8.21511-12.8925-2.23823
1930000001989-58.1772-52.1772-4.15551-24.1385-0.299475-10.0451-21.649-4.15551
1943563-58.1576-54.1576-4.47366-24.7338-0.333775-10.4125-23.0327-4.47366
1950000002337-58.1039-50.1039-5.28218-26.1261-0.384275-10.9065-22.5289-4.84199
196204-58.0624-54.0624-4.46634-24.6934-0.325941-10.3191-22.9922-4.46634
1977963-58.0161-48.0161-7.25201-29.008-0.491295-11.8253-24.008-6.44623
1982531-58.0113-56.0113-4.46241-24.6716-0.327304-10.3274-23.8211-4.46241
1993580-57.8834-53.8834-6.43149-27.8274-0.466298-11.6035-25.9044-6.43149
200307-57.8695-47.8695-6.42995-27.8208-0.441166-11.3894-23.0133-4.82246

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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