Protein sequence
Chain A:
SGLVKMSAPSGAVENCIVQVTCGSMTLNGLWLDNTVWCPRHIMCPADQLTDPNXDALLISKTNHSFIVQKHIGAQANLRVVAHSMVGVLLKLTVDVANPSTPAXTFSTVKPGASFSVLACXNGKPTGVFTVNLRHNSTIKGSFLCGSCGSVGXTENGGVINFVXMHQMELSNGTHTGSSFDGVMXGAFEDKQTHQLQLTDKXCTINVVAWLXAAVLNGCKWFVKPTRVGIVTXNEWALSNQFTEFVGTQSIDMLAHRTGVSVEQMLAAIQSLHAGFQGKTILGQSTLEDEFTPDDVNMQVMGVVMQSGLVKMSAPSGAVENCIVQVTCGSMTLNGLWLDNTVWCPRHIMCPADQLTDPNXDALLISKTNHSFIVQKHIGAQANLRVVAHSMVGVLLKLTVDVANPSTPAXTFSTVKPGASFSVLACXNGKPTGVFTVNLRHNSTIKGSFLCGSCGSVGXTENGGVINFVXMHQMELSNGTHTGSSFDGVMXGAFEDKQTHQLQLTDKXCTINVVAWLXAAVLNGCKWFVKPTRVGIVTXNEWALSNQFTEFVGTQSIDMLAHRTGVSVEQMLAAIQSLHAGFQGKTILGQSTLEDEFTPDDVNMQVMGVVMQ

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
10000002842-108.226-76.226-2.51688-30.8917-0.177272-12.7576-21.7577-2.20869
20000002855-103.186-57.1862-3.9687-34.8308-0.281398-14.4163-19.3034-3.9687
30000001307-101.43-51.4298-3.62249-33.4026-0.256951-13.827-16.9367-3.62249
40000000842-101.308-49.3075-3.49336-32.9743-0.247835-13.6505-16.049-3.49336
50000001292-97.4032-73.4032-2.95161-30.367-0.209753-12.5782-22.8846-2.56324
60000000787-97.2505-53.2505-3.7404-32.8272-0.26382-13.5633-17.9749-3.7404
70000001334-97.1141-61.1141-3.73516-32.7812-0.266302-13.5929-20.6292-3.73516
80000001571-95.9588-69.9588-2.28473-27.6059-0.165873-11.5163-20.1261-2.28473
9209-95.5119-77.5119-3.08103-30.4044-0.220903-12.631-24.6745-2.72891
100000002958-95.0089-55.0089-4.13082-33.4083-0.292683-13.8243-19.343-4.13082
110000000077-94.5269-70.5269-2.86445-29.4703-0.203559-12.2068-21.9879-2.55478
127428-93.829-61.829-2.18207-26.7823-0.153689-11.0604-17.6483-1.95477
130000003235-93.2288-55.2288-4.05343-32.7824-0.2855-13.5384-19.4203-4.05343
140000001554-91.6857-77.6857-4.58428-33.7773-0.335501-14.1286-28.6196-4.16753
150000003382-90.7768-62.7768-4.32271-32.903-0.306141-13.6131-22.7541-4.12622
160000002369-89.5378-65.5378-2.71327-27.9148-0.192816-11.5625-20.4325-2.48716
1720110407162717f_ddd-89.382-65.382-2.70855-27.8663-0.19248-11.5424-20.3839-2.41573
180000002709-89.2697-63.2697-2.78968-28.1182-0.198207-11.646-19.9287-2.62558
190000000769-88.2078-58.2078-4.20037-31.9718-0.295468-13.198-21.098-4.00945
200000001875-88.0642-62.0642-2.09677-25.3347-0.152226-10.5689-17.8549-1.91444
214219-87.9845-63.9845-2.6662-27.4306-0.189471-11.3619-19.9482-2.44401
220000000693-87.9125-63.9125-2.66401-27.4081-0.189316-11.3526-19.9257-2.44201
230000001525-87.592-55.592-4.3796-32.2692-0.310067-13.3494-20.4803-4.3796
240000007176-86.8278-66.8278-2.71337-27.349-0.193652-11.3444-21.0494-2.41188
254927-86.6424-56.6424-4.33212-31.9193-0.308956-13.2369-20.8672-4.12583
260000000909-86.5818-56.5818-4.32909-31.897-0.30874-13.2276-20.8449-4.12294
270000002874-85.8792-67.8792-2.7703-27.338-0.198624-11.3571-21.6081-2.52586
280000002506-85.5282-59.5282-2.03639-24.6052-0.147843-10.2645-17.1254-2.51554
290000000214-85.4915-55.4915-4.27458-31.4953-0.304852-13.0611-20.4433-4.07103
300000004632-84.6473-64.6473-2.64523-26.6622-0.188789-11.0595-20.3626-2.4185
310000001390-84.4932-60.4932-4.44701-31.6643-0.314724-13.0976-22.6702-4.44701
324506-84.338-60.338-2.5557-26.2937-0.181618-10.891-18.8113-2.40966
330000003163-84.0397-48.0397-1.86755-23.6273-0.131202-9.74922-13.5061-1.75083
340000000859-83.9724-55.9724-4.66513-32.0414-0.332606-13.2862-21.3574-4.66513
357903-83.6424-49.6424-4.18212-30.8141-0.294031-12.7179-18.2884-4.18212
360000000458-83.5822-51.5822-1.8996-23.6753-0.133831-9.77825-14.6111-1.77834
370000000711-82.9992-52.9992-4.36838-31.1045-0.311498-12.8984-19.8618-4.36838
380000003165-82.9184-52.9184-4.60658-31.6393-0.32583-13.0847-20.1921-4.60658
390000000191-82.6501-70.6501-3.93572-29.9574-0.284743-12.4828-25.6079-3.59348
400000000549-82.595-60.595-3.3038-28.2471-0.233119-11.6725-20.7232-2.94982
410000000521-82.3976-60.3976-3.29591-28.1796-0.232562-11.6445-20.6557-2.94277
423821-82.2491-52.2491-4.56939-31.3839-0.320764-12.9464-19.9368-4.3289
430000002567-82.1863-70.1863-3.73574-29.3309-0.271933-12.2467-25.0483-3.28745
440000002567-82.1734-70.1734-3.73516-29.3263-0.27189-12.2448-25.0437-3.28694
450000000261-82.1065-56.1065-5.13166-32.584-0.365868-13.5112-22.2659-5.13166
460000005091-82.0342-50.0342-1.90777-23.4156-0.13437-9.67009-14.2816-1.82298
470000000898-81.7571-61.7571-2.55491-25.7519-0.182343-10.6818-19.4523-2.33592
480000001518-80.9239-52.9239-5.05774-32.1147-0.354299-13.2386-21.0029-4.76023
490000005577-80.3527-68.3527-3.82632-29.1246-0.276828-12.1358-24.7751-3.49359
500000002554-80.0964-58.0964-4.00482-29.5078-0.234021-11.4506-21.4029-4.00482
510000002647-79.9625-49.9625-4.20856-29.9665-0.297848-12.3953-18.7238-4.20856
520000000582-79.3382-65.3382-5.28921-32.17-0.388262-13.4699-26.4933-5.28921
530000002917-78.8877-50.8877-4.64045-30.6803-0.328073-12.6861-19.7908-4.64045
540000000446-78.799-62.799-4.92494-31.2714-0.354379-13.0068-24.9218-4.92494
550000003598-78.393-50.393-4.61135-30.4879-0.326072-12.6073-19.5984-4.61135
560000007112-78.0219-60.0219-2.51683-24.8368-0.180452-10.3181-19.1068-2.3643
570000002163-77.5481-55.5481-3.10192-26.5211-0.218874-10.9592-18.9972-2.76957
580000000081-77.3415-59.3415-5.1561-31.3604-0.364121-12.9625-24.0618-5.1561
590000000498-77.1551-51.1551-4.82219-30.619-0.346921-12.7346-20.3009-4.82219
600000000089-76.6436-52.6436-5.10957-31.0775-0.360907-12.8464-21.3459-5.10957
610000000575-76.0972-54.0972-3.04389-26.0249-0.214779-10.7542-18.501-2.71776
620000003778-76.0598-54.0598-5.85075-32.3475-0.408204-13.3167-22.9911-5.43284
630000003056-76.0492-54.0492-5.43209-31.5538-0.383433-13.0405-22.4257-5.06995
640000001616-75.8737-49.8737-1.80652-21.8277-0.131154-9.10586-14.3479-1.68608
650000000961-75.8449-45.8449-4.2136-28.9402-0.295789-11.9384-17.4931-3.99184
660000003492-75.7525-55.7525-5.41089-31.4307-0.381936-12.9896-23.1324-5.41089
670000000209-75.3549-51.3549-4.70968-29.9046-0.332855-12.364-20.3802-4.70968
680000001850-75.1285-49.1285-4.41932-29.2183-0.312494-12.0823-19.1066-4.41932
690000001250-74.7152-62.7152-5.3368-31.0003-0.380656-12.8563-26.0214-5.3368
7020110407171758f_ddd-74.6819-52.6819-2.98728-25.5409-0.210785-10.5542-18.017-2.66721
7120110407171758f_ddd-74.6799-52.6799-2.9872-25.5402-0.210779-10.5539-18.0163-2.66714
720000000487-74.2491-68.2491-4.64057-29.4658-0.336972-12.293-27.0847-4.64057
730000001666-73.9259-53.9259-5.68661-31.44-0.401091-12.9901-22.9342-5.68661
740000000425-73.3417-51.3417-2.93367-25.0825-0.207002-10.3648-17.5586-2.61935
750000001730-73.1636-51.1636-5.22597-30.3565-0.365248-12.5043-21.2285-4.87757
760000000519-72.823-52.823-5.20164-30.2152-0.363548-12.4461-21.917-5.20164
770000003583-72.2456-52.2456-5.55735-30.7254-0.387821-12.6498-22.2196-5.1604
780000000455-72.2407-54.2407-5.55698-30.7233-0.387795-12.649-23.068-5.55698
790000002017-71.8877-51.8877-5.13483-29.8272-0.362451-12.3269-21.5289-5.13483
800000002144-71.5312-57.5312-5.96093-31.2441-0.424992-12.9556-25.1291-5.96093
810000003543-71.44-53.44-5.95334-31.2043-0.429596-12.9912-23.3421-5.95334
822016-71.3226-51.3226-5.09447-29.5927-0.359678-12.2308-21.2944-5.09447
830000000231-71.0322-55.0322-5.91935-31.0262-0.422027-12.8652-24.0375-5.91935
840000001450-71.0238-53.0238-5.91865-31.0225-0.412206-12.7636-23.1603-5.46337
854833-70.4571-50.4571-5.41978-29.9647-0.382271-12.3806-21.4589-5.41978
860000002294-70.2106-52.2106-5.85088-30.6673-0.417146-12.7164-22.8051-5.85088
870000001467-69.931-51.931-5.82758-30.5452-0.410668-12.6166-22.6829-5.82758
881163-69.7445-51.7445-5.81204-30.4637-0.404879-12.5347-22.6015-5.36496
890000000529-69.4215-51.4215-6.31105-31.215-0.438611-12.8338-23.1214-5.78513
900000001909-69.0833-53.0833-6.2803-31.0629-0.442105-12.826-23.8686-5.75694
910000003524-68.9853-50.9853-5.30656-29.3388-0.374285-12.1219-21.6835-5.30656
920000003615-68.7985-64.7985-3.27612-24.9367-0.246339-10.5252-23.4869-3.12721
930000000216-68.5343-50.5343-5.71119-29.9351-0.397854-12.3172-22.0729-5.27187
940000001710-68.2911-66.2911-4.55274-27.6907-0.3342-11.5943-26.8797-4.55274
958937-68.0675-60.0675-4.25422-27.0126-0.30348-11.203-23.8378-4.25422
960000002003-67.882-65.882-4.24262-26.939-0.308076-11.2389-26.1453-3.99306
970000003596-67.8594-63.8594-2.95041-23.8617-0.220829-10.056-22.4551-2.82747
980000000865-67.7041-53.7041-6.15492-30.4428-0.438942-12.6245-24.1478-6.15492
990000000189-67.3459-63.3459-2.80608-23.3475-0.209592-9.83253-21.9608-2.80608
1000000001118-67.2541-63.2541-3.3627-24.7766-0.253542-10.4672-23.303-3.20257
1010000000851-67.088-57.088-5.16061-28.5319-0.372393-11.8786-24.279-4.47253
1020000003239-66.8967-66.8967-4.45978-27.1253-0.327377-11.3576-27.1253-4.45978
1030000002638-66.804-64.804-4.77172-27.7179-0.351094-11.6147-26.888-4.77172
1040000001353-66.6735-60.6735-4.76239-27.6637-0.339686-11.4726-25.1742-4.76239
1050000001965-66.657-52.657-5.55475-29.1151-0.391538-12.0269-23.0001-4.76121
1060000006538-66.4122-66.4122-4.42748-26.9288-0.325005-11.2753-26.9288-4.42748
1070000000226-66.3188-66.3188-4.73706-27.5166-0.372118-11.7847-27.5166-4.73706
1080000002209-65.7194-65.7194-4.10746-26.0807-0.298261-10.8808-26.0807-4.10746
1095782-65.4163-49.4163-5.45136-28.5732-0.384156-11.8021-21.5846-5.45136
1100000003270-65.3264-55.3264-5.93876-29.3736-0.423526-12.1811-24.8772-5.44386
1112013-65.3107-49.3107-5.93733-29.3666-0.417962-12.1256-22.1723-5.93733
1120000002043-65.1767-61.1767-4.65548-27.0427-0.335506-11.2537-25.383-4.65548
1130000000409-64.5783-58.5783-2.69076-22.3881-0.200978-9.42846-20.308-2.69076
1140000003804-64.4546-54.4546-4.6039-26.7431-0.331861-11.1298-22.5939-4.29697
1152013-64.3055-48.3055-5.84596-28.9146-0.411529-11.9389-21.7203-5.84596
1160000002152-64.1796-48.1796-5.83451-28.858-0.405492-11.8647-21.6637-5.3483
1170000002572-64.1527-64.1527-4.00955-25.459-0.291151-10.6214-25.459-4.00955
1180000003010-64.084-50.084-5.82582-28.815-0.410112-11.8978-22.52-5.82582
1190000006541-64.0831-62.0831-4.0052-25.4314-0.290835-10.6099-24.6377-3.7696
1200000003063-63.8226-59.8226-4.55876-26.4809-0.328536-11.0199-24.8212-4.55876
1210000002914-63.817-41.817-2.55268-21.8251-0.180119-9.01871-14.3012-2.27918
1220000000452-63.7208-61.7208-3.98255-25.2876-0.289191-10.5499-24.4939-3.98255
1230000001411-63.4503-59.4503-5.76821-28.5301-0.411363-11.8313-26.7315-5.28752
1240000002828-63.3049-63.3049-3.95655-25.1226-0.287303-10.4811-25.1226-3.95655
1250000002824-63.1289-49.1289-5.73899-28.3856-0.398854-11.6705-22.0905-5.26075
1260000001905-62.8737-62.8737-4.19158-25.494-0.307689-10.6746-25.494-4.19158
1270000000432-62.6715-46.6715-5.69741-28.1799-0.396069-11.587-20.9856-5.22263
1280000002021-62.6036-62.6036-4.17357-25.3845-0.306367-10.6287-25.3845-4.17357
1290000001690-62.5263-44.5263-3.12631-23.0349-0.224643-9.57648-16.4036-2.97744
1300000000268-62.1808-46.1808-6.21808-28.8618-0.431063-11.8563-21.4352-5.6528
1310000002551-61.8986-49.8986-6.18986-28.7308-0.441445-11.9146-23.1609-6.18986
1320000000313-61.7884-57.7884-4.41346-25.6368-0.314798-10.632-23.9772-4.41346
1330000000091-61.7619-61.7619-4.11746-25.0432-0.302248-10.4858-25.0432-4.11746
1340000003357-61.7539-55.7539-5.61399-27.7673-0.405891-11.5677-25.0694-5.14616
1350000003588-61.6649-61.6649-4.11099-25.0039-0.301773-10.4693-25.0039-4.11099
1360000000558-61.4085-61.4085-4.0939-24.8999-0.300519-10.4258-24.8999-4.0939
1370000005111-61.1953-59.1953-6.11953-28.4043-0.449212-11.8931-27.476-6.11953
13892-60.866-56.866-4.34757-25.2541-0.310098-10.4733-23.5945-4.34757
13992-60.8619-56.8619-4.34728-25.2524-0.310077-10.4726-23.5928-4.34728
1400000000477-60.8402-50.8402-5.53093-27.3565-0.394442-11.3446-22.86-5.07002
1410000000477-60.7965-50.7965-5.52695-27.3368-0.394158-11.3364-22.8403-5.06637
1420000003329-60.729-52.729-5.52082-27.3064-0.398934-11.3736-23.7093-5.52082
1430000000240-60.7207-54.7207-6.07207-28.1841-0.445729-11.8009-25.3991-6.07207
1440000000803-60.6686-46.6686-4.66682-25.8018-0.325675-10.6228-19.8477-4.66682
1450000000359-60.574-54.574-6.0574-28.116-0.444652-11.7724-25.331-6.0574
1460000002412-60.5522-60.5522-6.05522-28.1058-0.444492-11.7681-28.1058-6.05522
1470000002412-60.5517-60.5517-6.05517-28.1056-0.444488-11.768-28.1056-6.05517
1486097-60.1681-52.1681-6.01681-27.9276-0.441672-11.6935-24.2143-6.01681
1496097-60.1511-52.1511-6.01511-27.9197-0.441547-11.6902-24.2064-6.01511
1500000001831-60.0809-58.0809-5.4619-27.015-0.389519-11.203-26.1157-5.00674
1510000000685-60.0803-58.0803-6.00803-27.8868-0.441027-11.6764-26.9585-6.00803
1520000001677-60.0294-60.0294-6.00294-27.8632-0.440654-11.6665-27.8632-6.00294
1530000003648-59.8086-59.8086-4.98405-26.1238-0.380443-11.0817-26.1238-4.98405
1540000001346-59.6626-59.6626-3.72891-23.6771-0.265857-9.81788-23.6771-3.72891
1550000001700-59.5515-59.5515-5.95515-27.6413-0.443712-11.6313-27.6413-5.95515
1560000003589-59.5423-59.5423-5.95423-27.6371-0.437078-11.5719-27.6371-5.95423
1570000002849-59.3445-47.3445-4.56496-25.2386-0.308819-10.2838-20.1352-3.49085
1580000000385-59.2479-57.2479-5.92479-27.5004-0.434917-11.5146-26.5721-5.92479
1590000002639-58.9394-56.9394-5.35812-26.5017-0.382118-10.9901-25.6025-4.91161
1600000003517-58.8168-46.8168-5.88168-27.3004-0.413522-11.2677-21.7304-5.88168
1610000000850-58.4452-56.4452-5.84452-27.1279-0.416817-11.2499-26.1996-5.3132
1620000006540-58.2909-58.2909-5.82909-27.0562-0.427892-11.3287-27.0562-5.82909
1630000000072-58.1496-56.1496-5.81496-26.9907-0.433267-11.3575-26.0623-5.81496
1640000001373-58.0302-46.0302-4.46386-24.6797-0.301979-10.0561-19.5762-3.41354
1650000001317-57.8505-45.8505-6.42783-27.8116-0.451076-11.4715-22.0426-6.42783
1660000006835-57.8404-57.8404-5.78404-26.8471-0.424585-11.2411-26.8471-5.78404
16720110407174557f_ddd-57.8197-45.8197-4.44767-24.5902-0.300884-10.0196-19.4867-3.40116
1680000002176-57.531-57.531-5.7531-26.7035-0.422314-11.181-26.7035-5.7531
1690000000538-56.8353-50.8353-5.68353-26.3806-0.405578-10.9422-23.5957-5.68353
1700000002704-56.6775-54.6775-5.66775-26.3074-0.416049-11.0151-25.379-5.66775
1710000001494-55.1796-35.1796-1.49134-16.5594-0.106422-6.86851-10.5574-1.62293
1720000001494-55.1781-35.1781-1.4913-16.559-0.106419-6.86832-10.557-1.62289
1730000002883-54.2779-50.2779-5.42779-25.1936-0.376605-10.3525-23.3369-4.52316
1740000001629-54.1932-46.1932-7.74188-28.3299-0.541087-11.6695-24.1478-6.77415
1750000002848-54.1692-52.1692-6.0188-26.0418-0.447177-10.9478-25.0803-5.41692
1760000003292-53.853-45.853-7.69329-28.1521-0.537691-11.5962-23.97-6.73163
1770000003445-53.6061-53.6061-7.65801-28.023-0.557432-11.7006-28.023-7.65801
1780000001716-51.4828-45.4828-7.35469-26.913-0.504091-11.014-23.7765-6.43535
1790000003844-51.2188-51.2188-7.31697-26.775-0.544198-11.26-26.775-6.40235
1800000001978-50.7231-48.7231-6.34038-25.3615-0.469033-10.6464-24.3615-5.07231
1810000001438-41.1416-39.1416-10.2854-25.9176-0.6851-10.506-24.6577-8.22833

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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