Protein sequence
Chain A:
SRNIXDAFVSXSERDAXWVENLVQELENFNPPFKLLHKRDFIPGKWIIDNIIDSIEKSHKTVFVLSENFVKSEWKXELDFSHFRLFDENNDAAILILLEPIEKKAIPQRFKLRKINTKTXLEWPDEAQREGFWVNLRAAIKS

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
17460-110.235-44.2351-1.43163-25.9113-0.09956-10.6555-10.3977-1.77799
20000000627-109.499-77.4994-2.10576-29.3367-0.153627-12.2583-20.7633-2.06603
30000001076-108.037-42.037-1.40308-25.3946-0.0975747-10.443-9.881-1.54339
40000001076-104.141-38.1412-1.35248-24.4789-0.0940562-10.0665-8.96528-1.38855
58046-102.151-54.1511-3.19222-32.1756-0.228663-13.3627-17.0565-3.19222
60000004925-100.061-58.0614-2.94298-30.8869-0.203538-12.6783-17.9223-2.6332
70000000830-97.4862-63.4862-1.8053-25.7916-0.131244-10.7644-16.7963-1.8053
80000002563-96.6369-70.6369-3.11732-30.7626-0.224377-12.7964-22.486-3.11732
90000000875-96.3733-70.3733-3.10881-30.6786-0.223808-12.7623-22.402-3.10881
100000001960-96.05-78.05-3.20167-30.9117-0.235143-12.9452-25.1188-3.09839
110000000832-95.2395-29.2395-1.23688-22.3865-0.0860165-9.20602-6.87289-1.30465
120000000621-94.1188-70.1188-2.18881-26.865-0.161474-11.2673-20.0145-2.61441
135327-93.7573-61.7573-2.84113-29.2303-0.205357-12.1761-19.2538-2.75757
140000002134-93.7476-59.7476-3.7499-32.0612-0.265952-13.2711-20.4334-3.34813
150000000942-93.2469-71.2469-2.91397-29.3709-0.207969-12.183-22.4414-2.52019
160000002976-93.1315-47.1315-1.39002-22.93-0.0968989-9.43707-11.6043-1.47828
170000003463-92.7551-62.7551-2.15709-26.4757-0.152423-10.9457-17.9126-2.20845
180000004929-92.73-48.73-2.72735-28.6238-0.188625-11.7493-15.0419-2.44026
190000000765-92.6874-66.6874-2.57465-28.0707-0.188921-11.7519-20.1965-2.50507
200000004926-92.1588-46.1588-2.63311-28.1739-0.181554-11.553-14.1112-2.30397
210000003558-91.9505-67.9505-2.78638-28.667-0.200606-11.9257-21.1847-2.55418
220000002400-91.638-63.638-3.394-30.546-0.243437-12.6915-21.2127-3.0546
236032-91.6165-73.6165-3.15919-29.82-0.233433-12.5133-23.9612-3.05388
240000000440-91.5067-43.5067-3.2681-30.1347-0.226205-12.3728-14.3275-3.05022
250000001444-91.4209-37.4209-1.38516-22.622-0.0967337-9.31586-9.25975-1.30601
263340-91.1779-69.1779-3.50684-30.7774-0.255829-12.8601-23.3512-3.50684
270000001372-90.8647-58.8647-3.4948-30.6717-0.252039-12.7669-19.87-3.36536
280000002411-90.6352-72.6352-3.02117-29.1691-0.217679-12.1377-23.3762-2.74652
290000002801-90.4317-58.4317-3.61727-30.9272-0.258021-12.8262-19.9834-3.47814
304279-90.2471-66.2471-2.65433-27.8574-0.187771-11.5212-20.4491-2.43911
310000000094-90.2165-56.2165-1.58275-23.442-0.110967-9.66617-14.6074-1.76895
320000000581-90.0843-66.0843-3.33646-30.0281-0.244563-12.5669-22.0281-3.2173
336691-89.9704-41.9704-3.33224-29.9901-0.235125-12.3927-13.9901-3.33224
340000006368-89.8476-57.8476-2.24619-26.2716-0.162013-10.9359-16.9147-2.30378
350000001709-89.7691-61.7691-3.20604-29.5625-0.229931-12.2824-20.3416-2.9923
360000000157-89.5915-57.5915-2.42139-26.8864-0.173478-11.1667-17.2832-2.35767
370000003135-89.5633-67.5633-3.08839-29.1517-0.222488-12.1299-21.991-2.98544
385985-89.337-41.337-1.62431-23.4915-0.113278-9.66949-10.8697-1.51419
394891-89.1062-43.1062-3.42716-30.0781-0.241727-12.4274-14.5506-3.42716
400000000419-88.7919-58.7919-3.06179-28.9006-0.218452-11.9867-19.136-2.86426
410000005354-88.7785-66.7785-2.53653-27.1405-0.184733-11.3341-20.4149-2.33628
420000000999-88.7575-48.7575-1.34481-21.9629-0.0941121-9.05076-12.065-1.43157
430000001908-88.7251-56.7251-2.68864-27.6615-0.192669-11.4895-17.6849-2.60956
440000002679-88.6479-54.6479-3.166-29.1933-0.225844-12.1073-17.9965-3.05682
450000004928-88.4368-58.4368-3.84508-31.0974-0.268422-12.8045-20.5484-3.68487
460000001451-88.4149-68.4149-2.85209-28.1452-0.208293-11.7645-21.7786-2.76296
470000003036-88.0236-54.0236-1.57185-23.0075-0.11017-9.48609-14.1206-1.60043
480000000909-87.4962-57.4962-4.37481-32.2339-0.312001-13.3673-21.1818-4.16648
497903-87.0016-53.0016-4.35008-32.0517-0.30584-13.2287-19.526-4.14293
500000003489-86.9959-58.9959-2.12185-25.2292-0.149857-10.4286-17.1091-2.35124
510000001609-86.8803-62.8803-3.62001-30.1197-0.262915-12.5667-21.7994-3.62001
520000000278-86.7462-60.7462-2.89154-27.9175-0.208192-11.6142-19.5499-2.89154
530000000903-86.7317-58.7317-3.61382-30.0682-0.260874-12.5197-20.3611-3.46927
540000003831-86.675-58.675-2.11402-25.1362-0.149315-10.3904-17.016-2.06369
550000002233-86.6021-56.6021-4.12391-31.3898-0.298229-13.0778-20.516-3.60842
566174-86.3478-52.3478-1.59903-22.8448-0.116248-9.53446-13.8495-1.59903
570000003079-86.2023-54.2023-2.15506-25.2057-0.155439-10.4922-15.8488-2.10249
580000002809-86.1614-54.1614-2.20927-25.4073-0.157102-10.5261-15.9711-2.05146
590000002193-86.0954-62.0954-3.91343-30.726-0.279164-12.743-22.1608-3.74328
600000003594-86.0787-56.0787-1.59405-22.7736-0.112526-9.412-14.8366-1.83146
610000002773-85.8908-65.8908-3.90413-30.653-0.284033-12.7964-23.5153-3.90413
620000000886-85.8394-65.8394-3.73215-30.1841-0.269598-12.5708-23.1514-3.57664
630000003257-85.6238-57.6238-2.03866-24.6327-0.144014-10.1827-16.5775-1.99125
640000005364-85.6146-71.6146-2.03844-24.63-0.152191-10.3712-20.6024-2.08816
650000000351-85.5613-63.5613-2.03717-24.6147-0.148851-10.2905-18.2856-2.31247
660000002677-85.4498-31.4498-1.29469-21.1445-0.0904156-8.7074-7.78223-1.4483
671885-85.3684-55.3684-2.08216-24.7572-0.147566-10.2453-16.0571-2.08216
680000000044-85.3465-59.3465-3.28256-28.809-0.235499-11.9707-20.0326-2.94298
690000005345-85.2604-67.2604-2.84201-27.4393-0.209764-11.51-21.6464-2.75034
70541-85.2313-65.2313-2.7494-27.1318-0.197126-11.2715-20.7652-2.5068
710000002677-85.0327-31.0327-1.28837-21.0412-0.0899742-8.66489-7.67899-1.46608
720000003642-84.7193-52.7193-1.34475-21.2913-0.0944392-8.78427-13.2492-1.41199
730000000373-84.4906-40.4906-1.28016-20.9071-0.0895878-8.61566-10.0194-1.48229
740000001957-84.4239-38.4239-1.5634-22.3358-0.109265-9.20035-10.1657-1.91872
750000004088-84.3106-58.3106-2.05636-24.4505-0.146162-10.1282-16.9104-2.05636
760000001098-84.2523-60.2523-4.01201-30.5381-0.286204-12.6652-21.839-3.66314
770000005368-84.2331-70.2331-2.7172-26.814-0.199388-11.2259-22.3574-2.63229
780000001765-84.2176-18.2176-1.09374-19.7958-0.076062-8.14063-4.28214-1.35835
790000001117-84.2114-60.2114-1.79173-23.3348-0.127048-9.65835-16.6845-2.05394
800000001777-84.0724-60.0724-3.65532-29.5627-0.264048-12.312-21.1235-3.50302
810000002442-84.0353-60.0353-1.90989-23.8037-0.139861-9.9588-17.0055-2.21146
820000002369-84.0082-60.0082-2.5457-26.1909-0.180908-10.8484-18.7085-2.33356
830000005367-83.8863-63.8863-2.70601-26.7036-0.197624-11.162-20.337-2.62145
840000003763-83.8455-53.8455-1.99632-24.1211-0.141033-9.97149-15.4905-1.86323
850000000006-83.7153-67.7153-3.21982-28.2584-0.233596-11.7858-22.8575-3.21982
860000001724-83.7122-57.7122-3.10045-27.9041-0.22358-11.6146-19.2374-3.10045
870000001491-83.6387-61.6387-2.69802-26.6248-0.193405-11.0601-19.6215-2.61371
880000002644-83.5341-69.5341-2.88049-27.1893-0.204544-11.2591-22.6325-2.78447
890000001824-83.521-69.521-1.94235-23.84-0.142389-9.97752-19.8439-1.94235
900000003549-83.4328-47.4328-2.08582-24.3959-0.146755-10.0714-13.8694-2.1956
910000000056-83.0717-51.0717-1.9779-23.8985-0.139731-9.87946-14.6925-1.88799
920000001641-82.9555-56.9555-3.60676-29.17-0.258867-12.1224-20.0275-3.60676
930000001863-82.8958-60.8958-4.60532-31.6307-0.339234-13.2593-23.2361-4.36294
9420110407165527f_ddd-82.8682-50.8682-1.59362-22.2017-0.115942-9.26843-13.6284-1.72642
950000006870-82.8076-56.8076-2.0197-24.0146-0.143139-9.93802-16.4745-1.88199
960000003470-82.804-50.804-3.18477-27.9507-0.227166-11.5917-17.149-3.06681
970000003277-82.7064-56.7064-3.9384-29.9778-0.279042-12.4046-20.5538-3.4461
980000002104-82.5286-42.5286-1.26967-20.5258-0.0888245-8.4576-10.5773-1.87565
990000005352-82.3962-74.3962-3.43318-28.5652-0.25249-11.968-25.7917-3.16909
1000000000572-82.3145-50.3145-2.49438-25.6629-0.174235-10.5689-15.6864-2.49438
1010000005577-82.3128-70.3128-3.91966-29.8351-0.283581-12.4319-25.4856-3.57882
1020000000168-82.2666-48.2666-1.46905-21.5028-0.102965-8.86567-12.6159-1.75035
1030000000099-82.1012-54.1012-2.93218-27.0373-0.210291-11.2333-17.8164-2.73671
1040000001375-82.0506-56.0506-2.00123-23.7951-0.142244-9.85672-16.2549-1.95359
1050000003428-81.9867-65.9867-2.41137-25.3076-0.171967-10.4949-20.3687-2.27741
1060000001265-81.916-45.916-2.4823-25.5386-0.174104-10.5321-14.3151-2.4823
1070000003211-81.7921-33.7921-1.22078-20.1382-0.0852797-8.29385-8.32-1.57292
1080000003273-81.7784-29.7784-2.27162-24.7669-0.163317-10.2984-9.0185-2.27162
1090000005353-81.769-71.769-3.27076-27.9646-0.238857-11.6889-24.5446-2.81962
1100000003421-81.6044-51.6044-2.72015-26.2627-0.195007-10.91-16.6078-2.72015
1110000003485-81.434-65.434-3.70155-29.0624-0.269369-12.1335-23.3523-3.70155
1120000004680-81.4251-51.4251-1.93869-23.4248-0.136962-9.68364-14.7942-1.93869
1130000001497-81.4214-57.4214-1.85049-23.0633-0.135957-9.65962-16.2651-1.98589
1140000005091-81.3108-49.3108-1.89095-23.2091-0.133185-9.58482-14.0751-1.73002
1150000002148-81.1969-51.1969-1.8883-23.1766-0.132989-9.57117-14.6135-1.98041
1165987-81.0158-69.0158-3.52243-28.4879-0.26106-11.9663-24.2683-3.37566
1170000002065-80.9939-54.9939-3.52148-28.4802-0.251199-11.8116-19.3377-3.37475
118267-80.9811-62.9811-2.89218-26.6684-0.213982-11.1956-20.7407-2.79245
1190000003395-80.9718-54.9718-2.61199-25.7759-0.188005-10.7221-17.4992-2.53037
1200000001671-80.9602-56.9602-3.11385-27.3284-0.223447-11.3564-19.2271-2.99853
1210000002619-80.9238-46.9238-2.38011-24.9795-0.166352-10.2895-14.4844-2.45224
1224655-80.9022-34.9022-1.49819-21.404-0.104707-8.81656-9.23397-1.52646
1230000005587-80.7643-54.7643-1.96986-23.422-0.140014-9.7022-15.8819-1.96986
1240000000316-80.6746-48.6746-2.18039-24.2105-0.156212-10.0553-14.6073-2.01687
1250000000152-80.6616-56.6616-3.66644-28.7868-0.264974-11.9907-20.2216-3.50703
1261930-80.5598-54.5598-1.96487-23.3627-0.139659-9.67763-15.8226-1.96487
1270000003033-80.4974-50.4974-3.35406-27.9069-0.240663-11.5964-17.5065-3.21989
1280000000592-80.4353-54.4353-3.83025-29.1546-0.27138-12.064-19.7306-3.49719
1290000003133-80.4107-54.4107-3.49612-28.2751-0.24939-11.7265-19.1327-3.35045
1300000000982-80.3888-50.3888-2.11549-23.9112-0.150388-9.90531-14.9879-2.00972
1310000000120-80.3799-48.3799-2.0095-23.5032-0.14494-9.78351-14.1464-2.11526
1320000001001-80.2963-52.2963-3.34568-27.8372-0.237261-11.5223-18.1301-3.08832
1330000005365-80.2942-48.2942-2.00735-23.4782-0.141737-9.704-14.1213-1.95839
1340000000750-80.245-60.245-3.82119-29.0856-0.276377-12.1184-21.8364-3.6475
1356476-80.2023-48.2023-4.01011-29.5468-0.28395-12.2238-17.7579-3.81915
1360000004927-80.1922-50.1922-3.48662-28.1983-0.243398-11.6108-17.6493-3.20769
1376260-80.1905-64.1905-5.0119-31.8236-0.360637-13.2365-25.474-4.71709
1380000002277-80.1776-64.1776-2.42962-24.9966-0.174028-10.3811-20.0084-2.50555
1390000003396-80.0723-46.0723-2.28778-24.479-0.163236-10.153-14.0848-2.22423
1400000001815-80.0528-54.0528-2.96492-26.6843-0.213806-11.1068-18.0176-2.76044
1410000001841-80.0158-70.0158-2.28617-24.4617-0.163737-10.1586-21.4046-2.16259
1424668-80.0076-38.0076-1.50958-21.2997-0.105739-8.78011-10.1184-1.66683
1430000000909-79.9814-49.9814-3.99907-29.4654-0.285204-12.2192-18.4133-3.99907
1440000000062-79.9008-37.9008-1.6646-21.9855-0.117383-9.08314-10.4288-1.9024
1454927-79.8919-49.8919-3.99459-29.4324-0.284885-12.2056-18.3803-3.99459
1460000001524-79.8191-31.8191-2.34762-24.6385-0.168864-10.2467-9.82189-2.34762
1470000000948-79.7902-33.7902-1.17339-19.5485-0.0818239-8.04624-8.27856-1.28694
1484652-79.7269-53.7269-1.94456-23.1212-0.137814-9.56829-15.5811-1.85411
1490000003540-79.6143-45.6143-2.65381-25.6223-0.188417-10.6096-14.6801-2.74532
1500000000320-79.5634-45.5634-3.18253-27.2103-0.225713-11.2632-15.5824-3.06013
1510000000688-79.5422-53.5422-2.74283-25.89-0.197553-10.7719-17.4273-2.65141
1520000000907-79.4283-59.4283-3.97142-29.2616-0.287407-12.1941-21.8936-3.7823
1530000000171-79.4192-57.4192-3.78187-28.7863-0.271647-11.9661-20.8122-3.60996
1540000002388-79.3073-61.3073-3.44814-27.8871-0.252311-11.6642-21.5577-3.30447
1550000000129-79.1991-45.1991-1.38946-20.5792-0.0974152-8.48573-11.7446-1.41427
1560000002157-79.0768-59.0768-2.55087-25.1726-0.182892-10.4576-18.806-2.19658
1570000003546-78.9809-56.9809-3.761-28.6274-0.271984-11.9269-20.6533-3.59004
1580000003808-78.9473-50.9473-2.72232-25.6963-0.193233-10.6394-16.5827-2.72232
1590000001311-78.9234-0.923447-0.896857-17.7437-0.0621756-7.28916-0.207611-1.06653
1604930-78.8583-50.8583-3.94292-29.0516-0.283235-12.0767-18.7364-3.75516
1617903-78.8518-44.8518-3.94259-29.0492-0.277191-11.9895-16.5235-3.94259
1620000000129-78.8362-44.8362-1.38309-20.4849-0.0969688-8.44684-11.6503-1.67737
1630000002101-78.8306-52.8306-3.58321-28.1333-0.257255-11.6928-18.8543-3.58321
1640000000877-78.83-56.83-3.75381-28.5727-0.269631-11.8773-20.5986-3.42739
1650000002857-78.8233-56.8233-2.54269-25.0919-0.181881-10.416-18.0886-2.31833
1666259-78.8033-62.8033-4.92521-31.2731-0.354398-13.0075-24.9235-4.63549
1670000002434-78.7295-46.7295-1.43145-20.7022-0.100811-8.54923-12.2877-1.3344
16820110407171758f_ddd-78.7129-56.7129-3.14852-26.9194-0.222162-11.1238-19.3956-2.71424
1690000003313-78.6844-64.6844-2.81016-25.9121-0.203598-10.8023-21.3016-2.81016
1700000005369-78.6404-66.6404-2.53679-25.0337-0.18615-10.4806-21.2137-2.45751
1710000004866-78.6109-62.6109-2.71072-25.5868-0.192489-10.5956-20.379-2.53583
1727769-78.4497-64.4497-3.41086-27.5856-0.241921-11.4188-22.6627-2.90555
1730000001673-78.4489-30.4489-1.17088-19.315-0.081794-7.95484-7.49687-1.601
1740000002443-78.3705-56.3705-3.73193-28.4062-0.26806-11.8081-20.4321-3.56229
1750000000693-78.3636-54.3636-2.37465-24.4311-0.168752-10.1195-16.9487-2.0622
1765787-78.3374-44.3374-3.73035-28.3942-0.262442-11.7217-16.0706-3.73035
1774780-78.3137-48.3137-1.53556-21.1177-0.113058-8.85099-13.0281-1.77986
1780000003506-78.2965-52.2965-3.26236-27.1439-0.23271-11.2573-18.1302-3.26236
1790000005091-78.2543-46.2543-1.81987-22.3367-0.128179-9.22453-13.2027-2.11498
1800000000575-78.2395-56.2395-3.12958-26.7575-0.220826-11.0569-19.2336-2.79427
1810000002957-78.2079-52.2079-1.9552-22.8681-0.139034-9.47415-15.2657-1.90751
1820000000593-78.173-44.173-2.8953-26.0577-0.207621-10.8258-14.7243-2.79189
1830000001117-78.1037-54.1037-1.66178-21.6424-0.117833-8.95784-14.992-1.95259
1844781-78.0764-44.0764-1.39422-20.4075-0.102624-8.55255-11.5206-1.50147
185875-78.0146-66.0146-2.60049-25.1074-0.189047-10.4787-21.2455-2.60049
1860000004153-77.9997-49.9997-2.88888-25.9999-0.207207-10.8026-16.6666-2.59999
1870000000394-77.967-53.967-3.54395-27.8251-0.252808-11.54-19.2599-3.54395
1880000001679-77.9624-55.9624-3.7125-28.2583-0.268477-11.7731-20.2841-3.7125
1890000002900-77.9579-55.9579-2.43619-24.5552-0.17387-10.1855-17.6256-2.36236
1907428-77.8586-45.8586-1.81066-22.2237-0.12753-9.17788-13.0897-1.94646
1913560-77.8046-51.8046-2.28837-24.0166-0.161968-9.93451-15.991-2.10283
1920000000242-77.7099-63.7099-1.85023-22.3559-0.131999-9.27203-18.3284-1.85023
1937757-77.6788-63.6788-2.58929-24.9993-0.187318-10.4166-20.4937-2.58929
1940000003774-77.654-55.654-3.52973-27.7134-0.245507-11.3972-19.862-2.98669
1956596-77.6235-49.6235-4.31242-29.6189-0.305124-12.2505-18.9349-4.31242
1965805-77.6101-49.6101-4.31167-29.6138-0.302673-12.2162-18.9298-4.08474
19720110406193541f_ddd-77.6047-63.6047-1.84773-22.3257-0.137952-9.40087-18.2981-2.04223
1985680-77.6006-47.6006-2.77145-25.5552-0.19671-10.5808-15.6757-2.77145
1997862-77.5898-65.5898-2.58633-24.9707-0.188017-10.4216-21.1088-2.5029
2005972-77.5313-39.5313-3.23047-26.8786-0.227706-11.1031-13.7047-3.23047

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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