Protein sequence
Chain A:
ELDPNALITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLFTPFFITVGLVEAAXFINLAFMALFVFATPGLQMELDPNALITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLFTPFFITVGLVEAAXFINLAFMALFVFATPGLQELDPNALITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLFTPFFITVGLVEAAXFINLAFMALFVFATPGLQ

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
10000007063-87.2857-47.2857-2.12892-25.3133-0.155661-10.5849-13.7131-2.12892
20000000277-87.1317-55.1317-2.23415-25.6934-0.160023-10.6703-16.2572-2.23415
30000000277-83.5895-51.5895-2.14332-24.6488-0.153518-10.2366-15.2127-2.03877
40000002247-82.848-50.848-2.12431-24.4302-0.152156-10.1457-14.994-2.12431
57889-82.2968-52.2968-2.74323-26.4856-0.200382-11.0715-16.8307-2.74323
60000001960-82.2017-64.2017-2.74006-26.455-0.201241-11.0788-20.662-2.65167
77889-82.1288-52.1288-2.73763-26.4315-0.199973-11.0489-16.7766-2.73763
80000000993-82.0008-70.0008-2.41179-25.3119-0.178035-10.6181-21.6078-2.41179
90000002305-81.8802-43.8802-1.74213-22.6889-0.123019-9.378-12.1591-1.67102
100000007371-81.8359-45.8359-2.09836-24.1317-0.15195-10.0584-13.5161-2.0459
117889-81.7737-51.7737-2.72579-26.3172-0.199108-11.0012-16.6623-2.72579
120000003115-81.6415-55.6415-2.6336-25.9891-0.188823-10.7967-17.7124-2.47399
1326-81.589-61.589-2.81341-26.5562-0.207884-11.1437-20.0464-2.71963
140000005354-81.4526-59.4526-2.32722-24.9009-0.169489-10.3988-18.1753-2.20142
150000000133-81.4353-59.4353-2.32672-24.8956-0.170871-10.4255-18.17-2.32672
160000005354-81.4016-59.4016-2.32576-24.8853-0.169383-10.3923-18.1597-2.20004
170000004919-81.2417-35.2417-2.13794-24.1649-0.153097-10.0348-10.4824-1.93433
1826-81.0824-61.0824-2.79594-26.3913-0.206593-11.0745-19.8815-2.70275
190000000765-81.0295-55.0295-2.25082-24.5401-0.165159-10.2738-16.6659-2.18999
200000007366-80.8807-58.8807-2.45093-25.2158-0.181953-10.5978-18.357-2.45093
210000000765-80.845-54.845-2.2457-24.4842-0.164783-10.2504-16.61-2.185
227889-80.3819-50.3819-2.6794-25.8693-0.195719-10.8139-16.2144-2.6794
237889-80.3682-50.3682-2.67894-25.8649-0.195686-10.8121-16.21-2.67894
240000001984-80.3258-50.3258-1.91252-23.1085-0.142768-9.73002-14.478-1.82559
257812-80.1694-56.1694-2.35792-24.7466-0.174059-10.381-17.3383-2.35792
260000003581-80.138-46.138-1.78084-22.5303-0.126689-9.33552-12.9714-1.86367
270000000624-80.0936-58.0936-2.42708-24.9705-0.177768-10.4476-18.1116-2.35569
287820-79.7519-61.7519-2.34564-24.6177-0.173152-10.3269-19.0615-2.34564
297889-79.6246-49.6246-2.65415-25.6256-0.193875-10.712-15.9707-2.65415
304984-79.557-45.557-2.15019-23.8751-0.151099-9.85235-13.6717-2.09361
310000002052-79.428-61.428-2.56219-25.2844-0.183704-10.504-19.5545-2.40691
320000002247-79.3283-47.3283-2.03406-23.3923-0.145692-9.71472-13.9562-1.93484
33537-79.2176-55.2176-1.76039-22.2716-0.126996-9.27137-15.5241-2.08467
340000000277-79.1658-47.1658-2.02989-23.3444-0.145393-9.69483-13.9083-2.02989
354766-79.0301-61.0301-2.54936-25.1578-0.186184-10.5158-19.4278-2.46969
367889-78.9797-48.9797-2.63266-25.418-0.192305-10.6253-15.7631-2.63266
370000001960-78.9061-60.9061-2.6302-25.3943-0.193173-10.6346-19.6014-2.6302
3820110406184702f_ddd-78.6959-62.6959-2.6232-25.3267-0.193614-10.6238-20.1774-2.6232
397889-78.6521-48.6521-2.62174-25.3126-0.191507-10.5812-15.6577-2.62174
405807-78.6201-52.6201-2.91185-26.2067-0.2139-10.9755-17.54-2.91185
410000007203-78.5146-24.5146-2.7074-25.5555-0.191152-10.5623-7.9792-2.61715
420000002347-78.4225-62.4225-2.24064-23.9746-0.165249-10.054-19.0832-2.24064
430000006455-78.1055-50.1055-1.85965-22.4698-0.141573-9.52317-14.4146-1.85965
440000007078-78.0468-46.0468-2.16797-23.6368-0.15785-9.87003-13.9454-1.95117
450000003116-77.9569-55.9569-1.99889-22.9879-0.14638-9.61753-16.5006-1.94892
466030-77.6195-59.6195-2.50386-24.7087-0.183733-10.3445-18.9788-2.42561
477889-77.5557-47.5557-2.58519-24.9597-0.188838-10.4337-15.3049-2.58519
480000007177-77.5551-53.5551-2.04092-23.0683-0.153095-9.72884-15.9297-2.09608
490000003903-77.4988-53.4988-2.27938-23.9223-0.169762-10.0649-16.514-2.21425
500000005008-77.3132-57.3132-2.49397-24.6112-0.182067-10.286-18.2446-2.49397
517818-77.276-65.276-2.27282-23.8535-0.168514-10.0209-20.1493-2.27282
520000004196-77.2544-61.2544-2.57515-24.8628-0.189129-10.412-19.7135-2.57515
530000004654-77.2469-19.2469-2.49184-24.5901-0.176043-10.1655-6.12689-2.41397
540000003115-77.2005-51.2005-2.49034-24.5753-0.178552-10.2094-16.2987-2.41251
554773-77.1918-57.1918-2.41224-24.3139-0.175247-10.1453-18.0143-2.41224
560000004867-77.0305-47.0305-1.97514-22.7147-0.138911-9.37606-13.8683-1.92576
570000001058-76.9456-40.9456-2.02489-22.887-0.143141-9.46334-12.179-1.97297
580000005393-76.9179-44.9179-2.26229-23.7429-0.160769-9.8345-13.8652-2.02416
596030-76.8197-58.8197-2.47806-24.4541-0.18184-10.2379-18.7242-2.40062
600000001344-76.691-58.691-2.13031-23.2261-0.15569-9.71069-17.7748-2.13031
6129-76.6704-48.6704-1.82549-22.0569-0.129394-9.12829-14.0017-1.78303
620000006456-76.5584-56.5584-2.55195-24.6388-0.19112-10.3856-18.2022-2.55195
630000005488-76.4929-24.4929-2.24979-23.6117-0.155273-9.68529-7.56043-2.18551
640000002452-76.4887-48.4887-1.82116-22.0046-0.130849-9.14791-13.9495-1.86558
650000005719-76.3195-54.3195-2.93536-25.7619-0.213494-10.7536-18.3357-2.82665
660000005489-76.2964-24.2964-2.11934-23.1066-0.147674-9.50833-7.35825-2.06207
670000001343-76.2854-46.2854-2.31168-23.7832-0.164963-9.86484-14.4302-2.24369
680000002247-76.1774-44.1774-1.95327-22.4632-0.139905-9.32886-13.027-2.11604
6925-76.1609-60.1609-2.5387-24.5108-0.186452-10.2646-19.3616-2.4568
700000002931-76.1012-42.1012-1.69114-21.3954-0.120307-8.86526-11.8365-1.72957
710000000120-76.0831-44.0831-1.90208-22.2468-0.137192-9.26052-12.89-1.95085
724739-76.0415-30.0415-2.00109-22.6181-0.143297-9.39247-8.93567-1.85467
730000000627-75.9427-43.9427-1.46044-20.3463-0.106547-8.50168-11.773-1.58214
740000007366-75.9206-53.9206-2.30062-23.6695-0.170795-9.9479-16.8106-2.30062
75505-75.8516-19.8516-1.7239-21.4856-0.121772-8.88162-5.62312-1.7239
767479-75.8363-47.8363-2.10656-22.9673-0.154007-9.60355-14.4874-1.99569
770000000277-75.8315-43.8315-1.9444-22.3612-0.13927-9.2865-12.925-1.89579
781986-75.807-53.807-1.6846-21.3127-0.121742-8.87741-15.1275-1.76295
796600-75.7014-39.7014-2.29398-23.6011-0.165763-9.83027-12.3775-2.29398
800000005367-75.666-55.666-2.44084-24.0869-0.178258-10.0682-17.7202-2.36456
81238-75.6636-59.6636-1.80151-21.7673-0.134021-9.1548-17.1643-1.84545
822574-75.5373-57.5373-1.88843-22.0872-0.142376-9.33082-16.824-1.93685
836206-75.4643-49.4643-2.43433-24.0226-0.169041-9.87397-15.746-2.2868
845808-75.3677-47.3677-2.7914-25.1226-0.203933-10.5023-15.7892-2.7914
850000005345-75.323-57.323-2.51077-24.2412-0.185316-10.1685-18.4483-2.51077
860000002249-75.3204-51.3204-2.21531-23.2498-0.164261-9.76758-15.8415-2.28244
87548-75.3166-47.3166-1.83699-21.8422-0.130191-9.03899-13.722-1.79325
880000003435-75.2796-51.2796-2.2812-23.4696-0.170128-9.87893-15.9872-2.21411
8929-75.2332-47.2332-1.79127-21.6434-0.126968-8.95718-13.5883-1.74961
9029-75.2214-47.2214-1.79099-21.64-0.126948-8.95577-13.5849-1.74933
9129-75.1706-47.1706-1.78978-21.6254-0.126863-8.94973-13.5703-1.74815
9229-75.1387-47.1387-1.78902-21.6163-0.126809-8.94593-13.5611-1.74741
9329-75.1333-47.1333-1.78889-21.6147-0.1268-8.94529-13.5595-1.74729
9429-75.1333-47.1333-1.78889-21.6147-0.1268-8.94529-13.5595-1.74729
957893-75.0757-19.0757-1.78752-21.5981-0.12621-8.92685-5.4878-1.83112
966206-74.971-48.971-2.41842-23.8656-0.167936-9.80943-15.589-2.41842
970000005009-74.9293-54.9293-2.49764-24.1145-0.18248-10.0811-17.6779-2.49764
986599-74.9069-34.9069-2.1402-22.8998-0.153905-9.52281-10.6714-2.20314
990000004475-74.8774-50.8774-2.20228-23.1131-0.162595-9.69624-15.7048-2.20228
1000000002452-74.8716-46.8716-1.78266-21.5394-0.128083-8.9545-13.4842-2.02356
1017889-74.7141-44.7141-2.49047-24.0452-0.181919-10.0514-14.3903-2.49047
1020000003218-74.6827-52.6827-1.62354-20.8434-0.116541-8.66243-14.7033-1.69734
1034776-74.6191-48.6191-1.86548-21.8188-0.132654-9.03941-14.2163-1.81998
1040000000677-74.6143-46.6143-1.86536-21.8173-0.135045-9.093-13.6301-1.81986
1050000000070-74.5876-46.5876-2.33086-23.4936-0.166353-9.74513-14.6742-2.19375
1060000000691-74.556-46.556-2.071-22.5795-0.14663-9.34105-14.0996-1.962
1070000002619-74.4929-40.4929-2.19097-22.9944-0.153133-9.4718-12.4993-2.06925
1080000002986-74.4879-54.4879-2.06911-22.5589-0.153734-9.48376-16.5018-2.12822
1090000005477-74.3402-40.3402-2.75334-24.7801-0.199556-10.3317-13.4467-2.56345
1100000003568-74.2837-58.2837-2.47612-23.9067-0.181857-10.0116-18.7574-2.47612
111416-74.2237-40.2237-2.96895-25.3842-0.212976-10.5472-13.7563-2.74903
1120000001628-74.2202-44.2202-1.68682-21.0235-0.119217-8.69216-12.5257-1.64934
1130000001628-74.2024-44.2024-1.68642-21.0184-0.119189-8.69008-12.5207-1.64894
1144762-74.1759-56.1759-2.47253-23.872-0.181593-9.99712-18.0791-2.47253
1152431-74.1151-54.1151-2.55569-24.1235-0.188841-10.1228-17.6138-2.55569
1160000001281-74.0762-58.0762-2.31488-23.3325-0.168174-9.73581-18.2929-2.17871
117267-74.0627-56.0627-2.6451-24.3901-0.195701-10.2392-18.4624-2.6451
118219-74.0613-52.0613-2.11604-22.6413-0.151631-9.40423-15.9157-2.05726
11920110406194119f_ddd-74.0312-56.0312-2.46771-23.8254-0.182137-9.99408-18.0325-2.46771
1207889-74.0179-44.0179-2.46726-23.8212-0.180224-9.95776-14.1663-2.46726
1210000007297-73.9904-3.99037-1.72071-21.1196-0.11955-8.68226-1.139-1.84976
1224763-73.9809-49.9809-2.05502-22.4054-0.150188-9.36752-15.1369-2.05502
1230000002563-73.9552-47.9552-2.38565-23.5423-0.171713-9.79295-15.2656-2.38565
1248214-73.9334-57.9334-2.05371-22.391-0.146519-9.28663-17.5453-2.11238
1253578-73.923-23.923-2.31009-23.2843-0.165475-9.67009-7.53527-2.31009
1262431-73.8114-53.8114-2.54522-24.0247-0.188067-10.0814-17.5149-2.54522
1270000001434-73.7873-59.7873-2.54439-24.0168-0.188006-10.0781-19.46-2.54439
1287611-73.7803-43.7803-1.75667-21.2255-0.124103-8.77447-12.5949-1.71582
1292330-73.7757-63.7757-2.54399-24.0131-0.185065-10.0242-20.7582-2.54399
1300000001451-73.7169-53.7169-2.37797-23.4664-0.173667-9.80882-17.0998-2.54196
1310000005367-73.7084-53.7084-2.37769-23.4637-0.173646-9.80769-17.0971-2.37769
132185-73.6817-65.6817-2.94727-25.1988-0.219685-10.6049-22.4628-2.94727
133586-73.6623-47.6623-3.34829-26.2888-0.241947-10.9497-17.0099-3.20271
1340000001451-73.6348-53.6348-2.37532-23.4403-0.173473-9.79789-17.0736-2.53913
1357612-73.632-51.632-2.23127-22.9559-0.159255-9.52229-16.0971-2.16565
1367612-73.6314-51.6314-2.23125-22.9558-0.159253-9.52221-16.0969-2.16563
1370000007178-73.6276-67.6276-1.84069-21.5288-0.134208-8.99401-19.7744-1.88789
1387612-73.6193-51.6193-2.23089-22.952-0.159227-9.52066-16.0932-2.16527
1397612-73.6193-51.6193-2.23089-22.952-0.159227-9.52066-16.0931-2.16527
1407612-73.6187-51.6187-2.23087-22.9518-0.159226-9.52058-16.093-2.16526
1410000002249-73.6124-49.6124-2.16507-22.7226-0.160537-9.54609-15.3143-2.16507
1427612-73.5848-51.5848-2.22984-22.9412-0.159153-9.5162-16.0824-2.16426
1437612-73.5553-51.5553-2.22895-22.932-0.159089-9.51238-16.0732-2.16339
1440000005371-73.541-53.541-1.98759-22.0697-0.145754-9.23761-16.0677-1.98759
1457612-73.5163-51.5163-2.22777-22.9199-0.159004-9.50734-16.061-2.16224
146547-73.5155-43.5155-1.70966-20.9841-0.120799-8.67508-12.4209-1.83789
1477612-73.5075-51.5075-2.2275-22.9171-0.158985-9.50619-16.0583-2.16198
1480000003257-73.4761-45.4761-1.74943-21.138-0.123582-8.73809-13.0828-1.70875
1490000005371-73.4635-53.4635-1.9855-22.0464-0.1456-9.22788-16.0444-1.9855
1500000003257-73.431-45.431-1.74836-21.125-0.123506-8.73272-13.0698-1.7077
1510000000770-73.4301-67.4301-2.36871-23.3751-0.175491-9.81751-21.4651-2.36871
1520000000770-73.4248-67.4248-2.36854-23.3734-0.175479-9.8168-21.4634-2.36854
1530000000508-73.4228-59.4228-2.82395-24.7841-0.206035-10.3562-20.0584-2.71936
1540000000770-73.4133-67.4133-2.36817-23.3698-0.175451-9.81527-21.4598-2.36817
1550000001560-73.4106-47.4106-3.19176-25.8136-0.229112-10.7281-16.6712-2.93642
1560000000508-73.367-59.367-2.82181-24.7653-0.205879-10.3483-20.0395-2.7173
1570000000508-73.3636-59.3636-2.82168-24.7641-0.205869-10.3479-20.0384-2.71717
1580000003472-73.3483-37.3483-1.88073-21.6289-0.134709-8.9824-11.0133-1.83371
1590000002148-73.3383-43.3383-1.70554-20.9335-0.120118-8.64483-12.3704-1.70554
1600000006443-73.2887-27.2887-1.46577-19.8936-0.107332-8.32278-7.4073-1.55933
1610000002254-73.2836-35.2836-1.83209-21.4282-0.134986-8.98327-10.317-1.87907
1620000003257-73.2676-45.2676-1.74447-21.078-0.123232-8.71328-13.0228-1.7039
1630000000050-73.2496-29.2496-2.36289-23.3176-0.169315-9.68506-9.31106-2.28905
164260-73.2376-57.2376-2.0925-22.3895-0.152392-9.34996-17.4981-2.0925
165419-73.231-43.231-2.92924-25.0447-0.213838-10.4671-14.7848-2.81658
166540-73.2112-45.2112-1.74312-21.0617-0.126552-8.78633-13.0066-1.78564
1670000003503-73.1924-45.1924-3.04968-25.3744-0.217539-10.5234-15.6673-2.9277
1680000002712-73.1839-51.1839-2.287-23.0515-0.171597-9.72255-16.1219-2.287
16920110406193447f_ddd-73.1036-49.1036-2.03066-22.1397-0.149017-9.26911-14.8712-2.15011
17020110407165527f_ddd-73.098-41.098-1.40573-19.5841-0.102273-8.17567-11.0108-1.55528
1710000000856-73.0867-43.0867-2.14961-22.5603-0.152761-9.34465-13.3-1.97532
1720000007213-73.0822-49.0822-2.81085-24.6691-0.205056-10.3078-16.5678-2.81085
1730000002249-73.0542-49.0542-2.14865-22.5503-0.159319-9.4737-15.142-2.14865
1740000005093-73.0496-31.0496-1.62333-20.5375-0.114775-8.49234-8.72943-1.49081
1750000002444-73.0356-61.0356-2.35599-23.2495-0.171164-9.70124-19.4296-2.43452
1760000007047-73.0348-41.0348-1.87269-21.5365-0.13564-8.97737-12.1003-2.08671
1770000002787-73.016-59.016-2.35536-23.2433-0.17033-9.68373-18.7867-2.51779
1780000001329-73.0131-41.0131-2.14744-22.5376-0.152607-9.33524-12.6599-1.97333
1790000005726-72.993-58.993-2.91972-24.9633-0.213783-10.4435-20.1753-2.91972
1800000001281-72.983-56.983-2.28072-22.9882-0.165692-9.59212-17.9485-2.14656
1810000005393-72.9488-40.9488-2.14555-22.5178-0.152473-9.32702-12.64-2.08425
1820000000597-72.9082-52.9082-2.35188-23.209-0.171761-9.70121-16.8423-2.35188
1830000005670-72.89-52.89-2.9156-24.928-0.215978-10.4692-18.0881-2.9156
1845520-72.8693-44.8693-2.80266-24.5973-0.203308-10.2584-15.1458-2.80266
1850000005590-72.835-48.835-3.16674-25.6113-0.230212-10.689-17.1721-2.9134
1862353-72.8176-72.8176-1.73375-20.9485-0.131739-8.87284-20.9485-2.02271
187585-72.8112-38.8112-2.51073-23.6991-0.179098-9.82868-12.6325-2.51073
1882353-72.7996-72.7996-1.73332-20.9433-0.131707-8.87065-20.9433-2.02221
1890000004203-72.7776-62.7776-2.50957-23.6882-0.185433-9.94018-20.4333-2.50957
1900000006415-72.7578-52.7578-2.50889-23.6817-0.190227-10.0233-17.172-2.50889
1910000002860-72.7376-16.7376-2.34637-23.1547-0.165024-9.55773-5.3281-2.42459
1920000002610-72.7271-14.7271-2.27272-22.9076-0.15922-9.44344-4.63874-2.27272
1934767-72.6855-52.6855-2.34469-23.1381-0.172054-9.68694-16.7714-2.27142
1944567-72.6757-60.6757-2.79522-24.5319-0.205075-10.2698-20.4813-2.79522
1956206-72.6466-46.6466-2.34344-23.1257-0.162729-9.50529-14.8491-2.27021
1960000001627-72.618-54.618-1.51288-19.9816-0.108902-8.31205-15.0287-1.57865
1972021-72.5969-50.5969-1.77066-21.0534-0.125462-8.71196-14.6733-1.91044
1982353-72.5943-72.5943-1.72843-20.8843-0.131335-8.84563-20.8843-2.01651
1990000003273-72.5725-20.5725-2.0159-21.9788-0.144932-9.13908-6.23044-2.0159
2006690-72.5552-28.5552-2.90221-24.8135-0.205734-10.2695-9.76574-2.90221

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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