Protein sequence
Chain A:
SEACVSVTSSILSSMDPTVDPCHDFFSXACGGWIKANPVPDGHSRWGTFSNLWEHNQAIIKHLLENSTASVSEAERKAQVXXRACMNETRIEELRAKPLMELIERLGGWNITGPWAKDNFQDTLQVVTAHXRTSPFFSVXVSADSKNSNSNVIQVDQSGLGLPSRDXXLNKTENEKVLTGXLNXMVQLGKLLGGGDEEAIRPQMQQILDFETALANITIPQEKRRDEELIXHKVTAAELQTLAPAINWLPFLNTIFXPVEINESEPIVVXDKEXLEQISTLINTTDRCLLNNXMIWNLVRKTSSFLDQRFQDADEKFMEVMWKFCVSDTENNLGFALGPMFVKATFAEDSKSIATEIILEIKKAFEESLSTLKWMDEETRKSAKEKADAIXNMIGXPNFIMDPKELDKVFNDXTAVPDLXFENAMRFFNFSWRVTADQLRKAPNRDQWSMTPPMVNAXXSPTKNEIVFPAGILQAPFXTRSSPKALNFGGIGVVVGHELTHAFDDQGREXDKDGNLRPWWKNSSVEAFKRQTECMVEQXSNXSVNGEPVNGRHTLGENIADNGGLKAAXRAXQNWVKKNGAEHSLPTLGLTNNQLFFLGFAQVWCSVRTPESSHEGLITDPHSPSRFRVIGSLSNSKEFSEHFRCPPGSPMNPPHKCEVW

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.-90.1634-62.1634-2.43685-27.058-0.166511-11.062-18.6552-2.31188
10000007085-108.835-62.8354-2.09299-29.1588-0.151455-12.1509-16.8346-2.0535
20000007045-105.262-73.2615-2.63154-30.7787-0.190528-12.8282-21.4218-2.50623
30000007044-103.821-71.8214-2.53223-30.1087-0.183269-12.5474-20.8286-2.41445
40000007030-102.802-68.8021-2.50737-29.8131-0.181469-12.4242-19.9529-2.33641
50000007366-102.588-80.5878-3.10872-31.9834-0.230787-13.4421-25.1245-2.93108
60000001985-101.391-45.3913-3.27069-32.276-0.230032-13.3228-14.4495-3.16848
70000003826-100.897-56.897-1.94033-27.0319-0.140408-11.2646-15.2436-1.90372
80000007238-100.535-80.5351-3.35117-32.3552-0.24979-13.6167-25.9186-3.14172
90000002769-99.8546-67.8546-2.26942-28.2846-0.159886-11.682-19.2204-2.03785
100000007177-99.7575-75.7575-2.6252-29.6723-0.196924-12.514-22.5336-2.55788
110000007078-98.8061-66.8061-2.74461-29.9238-0.199836-12.4953-20.2324-2.74461
120000003863-98.7546-72.7546-3.52695-32.5215-0.254286-13.5356-23.9593-3.18563
130000007065-98.7411-62.7411-2.53182-29.1167-0.183956-12.1498-18.5011-2.53182
140000000842-98.6302-46.6302-3.40104-32.1029-0.241285-13.2898-15.1775-3.40104
150000003087-98.3218-24.3218-2.45805-28.7495-0.172232-11.8524-7.11174-2.45805
160000007064-97.7157-57.7157-2.32657-28.1113-0.168824-11.7252-16.6039-2.32657
170000007179-96.952-74.952-2.93794-30.2263-0.218108-12.7036-23.3675-2.77006
180000001213-96.8571-50.8571-1.86264-25.9496-0.135165-10.8237-13.6254-1.93714
190000007081-96.719-66.719-3.22397-31.127-0.231195-12.932-21.4721-2.93088
200000007203-96.6295-42.6295-3.33205-31.4517-0.235255-12.9993-13.8754-3.33205
210000007063-96.4163-56.4163-2.35162-27.9612-0.171944-11.6922-16.361-2.35162
227479-96.3784-68.3784-2.67718-29.1885-0.195724-12.2049-20.7086-2.47124
230000002611-95.9106-65.9106-2.23048-27.3765-0.161328-11.4064-18.8133-2.13135
240000007079-95.8961-47.8961-1.84416-25.6921-0.133075-10.6963-12.8321-1.80936
250000007029-95.4944-47.4944-1.76842-25.2647-0.127897-10.5262-12.5654-1.64646
260000007219-95.1349-71.1349-3.65903-32.1131-0.266932-13.4182-24.0118-3.39767
270000007213-94.8799-70.8799-3.64923-32.027-0.266216-13.3822-23.9257-3.51407
281904-94.8588-48.8588-1.82421-25.4142-0.132005-10.5905-13.0901-1.89718
290000004920-94.8424-72.8424-2.87401-29.5686-0.213362-12.4272-22.7098-2.78948
300000000614-94.4659-70.4659-3.49874-31.4886-0.252357-13.1076-23.4886-3.14886
310000000614-94.4105-70.4105-3.49669-31.4702-0.252209-13.0999-23.4702-3.14702
3220110412110310f_ddd-93.8068-71.8068-3.23472-30.5329-0.22421-12.5422-23.3722-2.75902
330000002842-93.6451-61.6451-2.17779-26.7298-0.153388-11.0388-17.5958-2.1283
340000007214-93.6098-67.6098-3.60038-31.5983-0.261175-13.1783-22.8219-3.46703
350000002611-93.5343-63.5343-2.17522-26.6982-0.157331-11.1238-18.135-2.03335
360000002860-93.3355-37.3355-3.01082-29.7116-0.211756-12.2643-11.885-2.91673
370000007220-93.2422-67.2422-3.58624-31.4742-0.260149-13.1265-22.6978-3.45341
380000003763-92.6852-62.6852-2.20679-26.6641-0.155902-11.0228-18.0336-2.15547
390000001338-92.5968-38.5968-3.08656-29.8004-0.215037-12.2622-12.4216-2.98699
400000003822-92.532-24.532-2.50087-27.7689-0.174988-11.4428-7.36206-2.50087
410000007077-92.2363-64.2363-3.41616-30.7454-0.243803-12.753-21.4121-2.97537
420000007125-92.2163-68.2163-3.07388-29.678-0.217269-12.2707-21.954-2.88176
430000007134-92.0913-64.0913-3.06971-29.6377-0.21297-12.1783-20.6265-2.70857
440000002916-91.7965-65.7965-2.4157-27.3043-0.176386-11.4123-19.5708-2.23894
450000000847-91.2617-55.2617-2.12236-26.0495-0.156359-10.9203-15.7737-2.12236
460000001816-90.2329-56.2329-2.57808-27.5852-0.178153-11.3199-17.191-2.25582
470000002665-90.2181-68.2181-3.46993-30.4534-0.253166-12.7252-23.0272-3.34141
480000007038-90.105-64.105-2.50292-27.2886-0.182984-11.4105-19.4144-2.43527
490000007126-90.0242-62.0242-2.81326-28.3558-0.200762-11.7616-19.5364-2.72801
500000002847-89.9909-3.99088-1.83655-24.5923-0.129275-10.154-1.09061-1.83655
510000001671-89.9808-65.9808-3.4608-30.3733-0.248344-12.6217-22.272-2.90261
520000001671-89.9737-65.9737-3.46053-30.3709-0.248324-12.6207-22.2696-2.90238
530000000884-89.6816-59.6816-2.29953-26.4453-0.166556-11.0236-17.5989-2.13528
542947-89.5408-53.5408-4.07004-31.9556-0.286512-13.1946-19.1078-4.07004
550000007393-89.5236-49.5236-3.89233-31.4795-0.270878-12.9484-17.4142-3.58094
560000006648-89.4929-69.4929-2.88687-28.4884-0.206982-11.835-22.1218-2.63214
570000000884-89.2018-59.2018-2.28722-26.3038-0.165665-10.9646-17.4574-2.12385
580000001724-89.1991-63.1991-3.30367-29.733-0.238234-12.3758-21.0664-3.07583
590000000521-88.9614-66.9614-3.55846-30.4244-0.251088-12.5722-22.9005-3.17719
600000002975-88.8661-42.8661-3.41793-29.997-0.23729-12.3287-14.4696-3.41793
617494-88.8449-50.8449-3.86282-31.2409-0.268859-12.8508-17.8788-3.41711
620000007047-88.8225-56.8225-2.2775-26.192-0.164961-10.918-16.7558-2.1664
630000001838-88.7438-66.7438-4.03381-31.6711-0.28596-13.1077-23.8197-3.41322
640000007218-88.6152-68.6152-4.02797-31.6253-0.297002-13.2615-24.4876-3.6923
650000000503-88.4406-64.4406-2.85292-28.1534-0.199-11.5892-20.5135-2.52687
660000007209-88.3073-68.3073-4.01397-31.5154-0.29597-13.2154-24.3777-3.83945
670000007127-88.2735-64.2735-3.04391-28.7319-0.217221-11.9176-20.9202-2.84753
680000002640-88.2698-64.2698-4.01226-31.502-0.282597-13.0096-22.9368-3.39499
690000001416-88.2277-58.2277-4.20132-31.979-0.299623-13.2616-21.1052-4.20132
700000001455-88.0535-66.0535-3.38667-29.7228-0.247092-12.4199-22.2966-3.26124
710000000766-88.0203-60.0203-2.75064-27.7247-0.191172-11.3989-18.9052-2.44501
722936-87.8636-55.8636-4.18398-31.847-0.294356-13.1471-20.2483-4.18398
730000002328-87.8375-49.8375-2.14238-25.4733-0.147737-10.446-14.4531-1.90951
740000007132-87.7463-55.7463-2.65898-27.3563-0.184177-11.2348-17.3798-2.37152
750000001167-87.7032-55.7032-4.38516-32.3101-0.310507-13.367-20.5212-4.17634
760000000397-87.5063-67.5063-3.6461-30.3367-0.26815-12.7102-23.4031-3.50025
770000007217-87.4789-63.4789-3.80343-30.7605-0.276498-12.8381-22.3213-3.49916
780000003630-87.4452-55.4452-3.01535-28.4623-0.20699-11.654-18.0467-2.73266
790000003160-87.4419-63.4419-3.49768-29.9047-0.244022-12.3109-21.6968-3.01524
800000007216-87.4077-65.4077-3.80034-30.7355-0.278045-12.855-22.9996-3.64199
810000001926-87.3879-69.3879-3.79947-30.7285-0.281593-12.9075-24.3991-3.64116
820000000007-87.2241-67.2241-3.35477-29.4428-0.246157-12.3262-22.6917-3.23052
830000000753-87.1946-61.1946-3.48778-29.8201-0.241971-12.2531-20.9282-3.00671
840000001655-87.0984-71.0984-3.22587-29.0328-0.235156-12.1281-23.6995-3.00339
850000000451-87.0925-47.0925-3.78663-30.6247-0.263522-12.5968-16.5593-3.4837
8620110412110614f_ddd-87.0175-65.0175-3.0006-28.3231-0.207983-11.6345-21.1624-2.6369
872948-86.9074-54.9074-4.34537-32.017-0.305509-13.2143-20.2281-4.34537
880000000406-86.6646-56.6646-2.70827-27.2976-0.189461-11.2478-17.8482-2.6262
890000005091-86.572-54.572-2.0133-24.7109-0.141803-10.205-15.5769-1.96755
902933-86.5538-52.5538-4.12161-31.3723-0.289968-12.9511-19.0486-4.12161
910000003026-86.4131-54.4131-3.92787-30.8394-0.280118-12.7889-19.4191-3.92787
920000000456-86.1541-64.1541-2.77916-27.4255-0.197419-11.3583-20.4222-2.46154
930000001292-86.121-62.121-2.60973-26.8496-0.185458-11.1213-19.3672-2.39225
940000001292-86.1163-62.1163-2.60958-26.8481-0.185448-11.1207-19.3657-2.39212
950000004540-86.1094-56.1094-1.91354-24.2092-0.135724-10.0212-15.7748-1.91354
960000007226-85.9926-69.9926-4.09489-31.1689-0.306733-13.139-25.3695-3.90876
970000000888-85.8187-55.8187-2.0433-24.6887-0.144352-10.2062-16.0582-1.95042
980000007211-85.7607-61.7607-3.72873-30.1564-0.271067-12.5859-21.7172-3.57336
990000007271-85.7508-61.7508-2.76615-27.2972-0.198308-11.3398-19.6572-2.59851
1000000000549-85.7062-63.7062-3.42825-29.3111-0.2419-12.1121-21.7872-3.1743
1010000000909-85.6782-55.6782-4.28391-31.5641-0.305518-13.0896-20.512-4.07991
1020000003374-85.2178-45.2178-1.67094-22.9795-0.118581-9.51391-12.1932-1.70436
1030000007210-85.2058-63.2058-3.7046-29.9612-0.27104-12.5311-22.2253-3.55024
1040000007222-85.1796-65.1796-3.8718-30.3991-0.285487-12.7473-23.2615-3.8718
1050000000013-85.1705-75.1705-4.05574-30.8709-0.301722-12.9836-27.2463-4.05574
1060000004143-85.099-69.099-3.86814-30.3704-0.289124-12.7932-24.6602-3.86814
1077903-85.0444-51.0444-4.25222-31.3306-0.29896-12.9311-18.8049-4.04973
1080000001603-85.0052-61.0052-3.0359-27.9937-0.220001-11.6709-20.0901-2.83351
1090000007212-84.7253-64.7253-3.85115-30.237-0.283965-12.6793-23.0994-3.68371
1100000000032-84.6012-52.6012-4.23006-31.1673-0.299524-12.8942-19.3784-4.02863
1110000007260-84.4585-66.4585-3.37834-28.8844-0.249623-12.1206-22.7285-3.37834
1120000003311-84.4202-66.4202-3.51751-29.2669-0.260301-12.2873-23.0266-3.51751
1132948-84.3498-52.3498-4.21749-31.0747-0.296518-12.8255-19.2858-4.21749
1140000007086-84.3143-70.3143-3.83247-30.0903-0.280729-12.5901-25.094-3.83247
1150000003558-84.2937-60.2937-2.55435-26.2799-0.183901-10.9326-18.7975-2.40839
1162937-84.2617-50.2617-3.83008-30.0716-0.26962-12.4167-17.9376-3.83008
1170000002982-84.2575-52.2575-1.91494-23.8666-0.134912-9.85726-14.8024-1.91494
1180000006930-84.2456-52.2456-1.91467-23.8632-0.134893-9.85586-14.799-1.91467
1190000007225-83.6638-61.6638-3.48599-29.0046-0.254768-12.1266-21.3777-3.48599
1200000002735-83.5637-59.5637-2.88151-27.1989-0.200675-11.1903-19.3872-2.6956
121561-83.5279-45.5279-3.79672-29.8097-0.267272-12.3085-16.2481-3.79672
1220000003059-83.4432-63.4432-3.20935-28.1665-0.234154-11.7696-21.4154-3.09049
1230000002182-83.4079-45.4079-3.79127-29.7669-0.266889-12.2908-16.2053-3.79127
1240000006934-83.4001-61.4001-2.60625-26.2694-0.186007-10.8965-19.3398-2.45294
1252950-83.2193-53.2193-4.37996-31.1869-0.307716-12.8686-19.9442-4.37996
1260000003333-83.0187-49.0187-1.45647-21.5717-0.102124-8.89528-12.7371-1.33901
1270000005176-82.9172-56.9172-2.43874-25.5948-0.172611-10.5873-17.5692-2.30326
1280000007115-82.7819-48.7819-1.971-23.8151-0.139008-9.83944-14.0338-1.88141
1290000001660-82.713-66.713-2.7571-26.6195-0.20248-11.1475-21.4702-2.7571
1300000007087-82.6938-64.6938-3.18053-27.9136-0.232051-11.6639-21.8376-3.06273
1310000002369-82.6543-58.6543-2.50467-25.7688-0.177992-10.6736-18.2864-2.36155
1320000002369-82.6455-58.6455-2.50441-25.766-0.177973-10.6725-18.2837-2.3613
1330000000392-82.5477-76.5477-4.34462-30.9353-0.329819-13.0987-28.6867-4.34462
1340000000356-82.5227-62.5227-3.43845-28.609-0.252878-11.9863-21.6754-3.30091
1357903-82.5114-48.5114-4.12557-30.3974-0.290055-12.5459-17.8717-4.12557
1360000007168-82.3122-60.3122-2.57226-25.9267-0.186073-10.8028-18.9972-2.49431
1370000002994-82.2694-78.2694-4.83938-31.9955-0.366803-13.5406-30.4398-4.83938
1380000007221-82.2559-64.2559-3.73891-29.3557-0.277564-12.3376-22.9318-3.73891
1390000000514-82.2477-42.2477-1.86927-23.2973-0.131685-9.62192-11.967-1.82773
1400000007169-82.2408-62.2408-2.65293-26.1798-0.188452-10.8424-19.8132-2.49215
1410000007215-82.1844-62.1844-3.73566-29.3302-0.275449-12.2991-22.1926-3.57324
1420000005395-82.1657-42.1657-1.8674-23.2741-0.131554-9.61232-11.9438-1.67685
1430000000961-82.1487-52.1487-4.56382-31.3456-0.320373-12.9306-19.8984-4.32361
14420110407171758f_ddd-82.0678-60.0678-3.28271-28.0668-0.231631-11.5979-20.5429-2.82992
1450000000784-82.0092-52.0092-3.9052-29.7251-0.278505-12.3269-18.8513-3.9052
1460000000054-81.9699-47.9699-4.09849-30.198-0.284249-12.4071-17.6723-3.7259
1470000002309-81.9661-65.9661-3.27864-28.032-0.233923-11.6264-22.5601-3.15254
1480000002319-81.8116-67.8116-2.92184-26.9419-0.21504-11.2906-22.3315-2.92184
1490000002319-81.7903-67.7903-2.92108-26.9349-0.214984-11.2877-22.3245-2.92108
1500000000130-81.684-61.684-2.63497-26.0026-0.188922-10.8024-19.636-2.55263
1510000002695-81.5728-61.5728-3.02122-27.1909-0.221443-11.3793-20.5243-3.02122
1520000002695-81.5384-61.5384-3.01994-27.1795-0.221349-11.3745-20.5128-3.01994
1530000007066-81.3076-63.3076-3.12722-27.4456-0.226931-11.4477-21.3697-2.71025
1540000002695-81.198-61.198-3.00733-27.066-0.220425-11.3271-20.3993-3.00733
1550000007098-81.1792-73.1792-3.68996-28.9715-0.273969-12.1767-26.1164-3.38247
1560000006933-81.1767-51.1767-1.93278-23.3533-0.136544-9.6541-14.7228-1.80393
1570000002991-81.1125-59.1125-2.45795-25.2881-0.175434-10.4897-18.4293-2.45795
1587471-81.0419-61.0419-3.85914-29.3744-0.26987-12.102-22.1252-3.24167
1590000000608-80.9958-58.9958-2.38223-25.0017-0.170024-10.3708-18.2108-2.31417
1600000002499-80.8997-64.8997-2.45151-25.2218-0.175596-10.4746-20.2335-2.31142
1610000002497-80.8774-56.8774-2.69591-26.0288-0.193308-10.8136-18.3049-2.52742
1620000002555-80.8504-72.8504-2.88751-26.6254-0.212505-11.1578-23.9909-2.88751
16320110407162717f_ddd-80.7014-56.7014-2.4455-25.1599-0.173787-10.4214-17.6776-2.30575
16420110407162717f_ddd-80.6914-56.6914-2.44519-25.1568-0.173765-10.4201-17.6744-2.30547
1650000002468-80.6655-50.6655-2.06835-23.7866-0.149812-9.91533-14.9402-1.92061
1660000003672-80.5663-58.5663-5.03539-31.9727-0.365572-13.3381-23.242-5.03539
1670000000918-80.3577-66.3577-3.82656-29.1265-0.282695-12.2215-24.052-3.49381
1680000002388-80.3297-62.3297-3.4926-28.2466-0.255563-11.8145-21.9172-3.4926
1690000000215-80.3189-58.3189-2.50996-25.2989-0.181567-10.5412-18.3693-2.43391
1700000000077-80.2976-56.2976-2.43326-25.0341-0.172917-10.3693-17.5517-2.29422
1711218-80.288-56.288-2.509-25.2891-0.179066-10.4899-17.7296-2.36141
1720000000077-80.2606-56.2606-2.43214-25.0225-0.172838-10.3645-17.5401-2.29316
1730000000125-80.1763-62.1763-3.20705-27.4199-0.236967-11.5061-21.264-3.20705
1740000000961-80.1424-50.1424-4.45236-30.5801-0.312549-12.6148-19.1329-4.21802
1750000007032-80.1206-66.1206-3.64185-28.5937-0.259018-11.8469-23.5973-3.4835
1760000007118-80.0434-58.0434-2.50136-25.2121-0.177738-10.4426-18.2825-2.22343
1776157-80.0319-52.0319-1.952-23.2096-0.137861-9.59377-15.0895-1.81891
1786157-80.013-52.013-1.95154-23.2042-0.137828-9.5915-15.084-1.81848
1790000001689-80.005-62.005-3.80976-28.9986-0.266417-11.9472-22.4743-3.33354
1800000001463-80.0047-58.0047-2.50015-25.1999-0.178435-10.4529-18.2703-2.35308
1810000000961-79.9975-49.9975-4.44431-30.5248-0.311983-12.592-19.0776-4.2104
1820000002027-79.984-59.984-2.58013-25.4614-0.184149-10.5615-19.0948-2.42376
1830000003584-79.9297-43.9297-2.04948-23.5696-0.148445-9.82488-12.954-1.90309
1840000000261-79.9121-53.9121-4.99451-31.7131-0.356089-13.1501-21.395-4.99451
1850000007059-79.8866-71.8866-3.47333-28.0908-0.25412-11.7489-25.2778-3.32861
1860000004632-79.8335-59.8335-2.4948-25.146-0.178053-10.4305-18.8464-2.34804
1870000004632-79.8215-59.8215-2.49442-25.1422-0.178026-10.429-18.8426-2.34769
1880000006990-79.6729-75.6729-3.46404-28.0157-0.256698-11.7674-26.6091-3.46404
1890000004563-79.5374-53.5374-2.33933-24.5515-0.165575-10.1558-16.5259-2.20937
1900000004680-79.4609-49.4609-1.89193-22.8597-0.133658-9.45005-14.2292-1.80593
1910000001786-79.3766-57.3766-2.48052-25.0021-0.177034-10.3708-18.0725-2.40535
1920000007109-79.3432-43.3432-1.84519-22.6475-0.129748-9.34774-12.3718-1.80325
1930000005587-79.2935-53.2935-1.93399-22.9955-0.137464-9.52551-15.4554-1.84404
1940000005587-79.2815-53.2815-1.93369-22.992-0.137443-9.52407-15.4519-1.84376
1950000006994-79.229-75.229-3.44474-27.8596-0.253655-11.6772-26.4531-3.30121
1960000002812-79.1969-65.1969-3.59986-28.264-0.26027-11.7746-23.2677-3.29987
1970000007204-79.1886-57.1886-1.75975-22.2634-0.124741-9.21393-16.0782-1.64976
1980000007073-79.1613-43.1613-2.1395-23.7563-0.15152-9.82876-12.9527-1.97903
1990000000214-79.139-49.139-3.95695-29.1551-0.2822-12.0906-18.103-3.76853
2000000000693-79.0665-55.0665-2.39595-24.6502-0.170266-10.2103-17.1679-2.25904

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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