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
10000002842-108.222-76.2219-2.51679-30.8905-0.177265-12.7571-21.7566-2.20861
20000001307-105.596-55.5963-3.7713-34.7747-0.267506-14.395-18.3088-3.7713
30000001334-100.499-64.4994-3.86536-33.9239-0.275586-14.0668-21.772-3.86536
40000000842-99.7264-47.7264-3.43884-32.4597-0.243967-13.4375-15.5343-3.43884
50000001292-97.4232-73.4232-2.95222-30.3732-0.209796-12.5808-22.8908-2.56377
60000001571-95.9737-69.9737-2.28509-27.6102-0.165899-11.5181-20.1304-2.28509
70000002855-95.6018-49.6018-3.67699-32.2707-0.260714-13.3567-16.7432-3.67699
8209-95.4995-77.4995-3.08063-30.4005-0.220875-12.6294-24.6705-2.72856
90000002958-95.0817-55.0817-4.13399-33.4339-0.292907-13.8349-19.3686-4.13399
107428-94.6315-62.6315-2.20073-27.0113-0.155004-11.155-17.8774-2.05721
110000000077-94.3945-70.3945-2.86044-29.429-0.203274-12.1897-21.9466-2.5512
120000000787-93.452-49.452-3.59431-31.545-0.253516-13.0335-16.6927-3.59431
130000003235-91.9958-53.9958-3.99982-32.3488-0.281724-13.3594-18.9868-3.99982
140000003382-91.7581-63.7581-4.36943-33.2586-0.30945-13.7602-23.1098-4.17082
150000001554-91.7059-77.7059-4.5853-33.7847-0.335575-14.1317-28.6271-4.16845
160000002369-89.5267-65.5267-2.71293-27.9114-0.192792-11.5611-20.429-2.48685
1720110407162717f_ddd-89.3605-65.3605-2.70789-27.8596-0.192434-11.5396-20.3772-2.41515
180000002709-89.2648-63.2648-2.78952-28.1166-0.198196-11.6453-19.9272-2.62543
190000002506-88.2276-62.2276-2.10066-25.3817-0.152509-10.5885-17.9019-2.15189
200000001875-88.0519-62.0519-2.09647-25.3312-0.152205-10.5674-17.8514-1.91417
214219-87.9954-63.9954-2.66653-27.434-0.189494-11.3633-19.9516-2.44432
220000000693-87.9096-63.9096-2.66393-27.4072-0.189309-11.3522-19.9248-2.44193
230000000769-87.661-57.661-4.17433-31.7736-0.293637-13.1162-20.8998-4.17433
240000001525-87.5059-55.5059-4.3753-32.2375-0.309762-13.3363-20.4485-4.3753
257903-87.4644-53.4644-4.37322-32.2222-0.307467-13.299-19.6965-4.16497
260000000859-87.2209-59.2209-4.8456-33.281-0.345473-13.8002-22.597-4.8456
270000007176-86.8129-66.8129-2.7129-27.3444-0.193619-11.3424-21.0447-2.41147
280000000909-86.0698-56.0698-4.30349-31.7084-0.306914-13.1494-20.6563-4.09856
290000002874-85.8928-67.8928-2.77073-27.3424-0.198656-11.3589-21.6124-2.52626
304506-85.4331-61.4331-2.58888-26.6351-0.183976-11.0324-19.1527-2.24824
310000003163-85.2939-49.2939-1.89542-23.9799-0.13316-9.89472-13.8587-1.74069
324927-85.0269-55.0269-4.25135-31.3242-0.303196-12.9901-20.2721-4.25135
330000004632-84.6992-64.6992-2.64685-26.6786-0.188905-11.0662-20.379-2.41998
340000002647-84.3761-54.3761-4.44085-31.6205-0.314288-13.0794-20.3778-4.44085
350000000214-83.7562-53.7562-4.18781-30.8561-0.298665-12.796-19.804-3.98839
360000000458-83.607-51.607-1.90016-23.6824-0.133871-9.78115-14.6181-1.77887
370000000711-83.0916-53.0916-4.37324-31.1391-0.311845-12.9127-19.8964-4.37324
380000000191-82.6485-70.6485-3.93564-29.9568-0.284738-12.4826-25.6073-3.59341
390000000961-82.4966-52.4966-4.58315-31.4784-0.32173-12.9854-20.0312-4.58315
400000003165-82.413-52.413-4.5785-31.4465-0.323844-13.005-19.9993-4.5785
410000000521-82.4018-60.4018-3.29607-28.181-0.232574-11.6451-20.6571-2.94292
420000002567-82.1814-70.1814-3.73552-29.3291-0.271917-12.246-25.0465-3.28726
430000002567-82.1779-70.1779-3.73536-29.3279-0.271905-12.2455-25.0453-3.28712
440000000549-82.1653-60.1653-3.28661-28.1001-0.231906-11.6117-20.5762-2.93447
450000005091-82.0809-50.0809-1.90886-23.4289-0.134446-9.67559-14.2949-1.82402
460000000898-81.7602-61.7602-2.55501-25.7528-0.18235-10.6823-19.4532-2.33601
470000002554-81.2003-59.2003-4.06002-29.9145-0.237246-11.6084-21.8096-3.86668
480000003598-81.1786-53.1786-4.77521-31.5713-0.337659-13.0553-20.6817-4.77521
490000001390-80.8017-56.8017-4.25272-30.2809-0.300973-12.5253-21.2868-4.25272
500000005577-80.3499-68.3499-3.82618-29.1236-0.276819-12.1354-24.7741-3.49347
510000001518-80.2837-52.2837-5.01773-31.8606-0.351496-13.1338-20.7488-4.72257
520000000582-79.7605-65.7605-5.31736-32.3413-0.390328-13.5416-26.6646-5.31736
530000000261-79.3727-53.3727-4.9608-31.4991-0.353686-13.0613-21.181-4.9608
543821-79.0208-49.0208-4.39005-30.1521-0.308174-12.4383-18.7049-4.15899
550000000446-78.7514-62.7514-4.92196-31.2525-0.354165-12.9989-24.9029-4.92196
560000002917-78.5461-50.5461-4.62036-30.5475-0.326652-12.6312-19.658-4.62036
570000000575-78.3293-56.3293-3.13317-26.7883-0.22108-11.0696-19.2644-2.70101
580000003056-78.1069-56.1069-5.57907-32.4076-0.393807-13.3933-23.2795-5.20713
590000007112-78.0088-60.0088-2.51641-24.8326-0.180421-10.3163-19.1027-2.3639
600000002163-77.551-55.551-3.10204-26.5221-0.218883-10.9596-18.9982-2.76968
610000000498-77.1637-51.1637-4.82273-30.6224-0.346959-12.7361-20.3043-4.82273
620000001616-76.7404-50.7404-1.82715-22.0771-0.132652-9.20989-14.5972-1.66827
630000001850-76.6571-50.6571-4.50924-29.8128-0.318852-12.3282-19.7011-4.50924
640000000089-75.9586-51.9586-5.06391-30.7997-0.357682-12.7316-21.0682-5.06391
650000003778-75.487-53.487-5.80669-32.1039-0.40513-13.2164-22.7475-5.39193
660000000209-75.4621-51.4621-4.71638-29.9472-0.333328-12.3816-20.4228-4.71638
670000000519-75.2876-55.2876-5.37769-31.2378-0.375852-12.8673-22.9396-5.37769
6820110407171758f_ddd-74.6983-52.6983-2.98793-25.5465-0.210831-10.5565-18.0226-2.6678
6920110407171758f_ddd-74.6777-52.6777-2.98711-25.5394-0.210773-10.5536-18.0155-2.66706
700000001250-74.4495-62.4495-5.31782-30.8901-0.379303-12.8106-25.9111-5.31782
710000000081-74.3472-56.3472-4.95648-30.1463-0.350024-12.4607-22.8477-4.95648
720000000487-74.0847-68.0847-4.63029-29.4005-0.336226-12.2658-27.0194-4.63029
730000003492-73.4587-53.4587-5.24705-30.479-0.370372-12.5963-22.1807-5.24705
744833-73.3436-53.3436-5.64182-31.1923-0.397932-12.8878-22.6865-5.64182
750000000425-73.3168-51.3168-2.93267-25.074-0.206932-10.3612-17.5501-2.61846
760000001730-73.0353-51.0353-5.2168-30.3033-0.364608-12.4824-21.1752-4.86902
770000001666-72.0908-52.0908-5.54545-30.6595-0.391135-12.6676-22.1537-5.54545
780000002144-71.9601-57.9601-5.99668-31.4315-0.42754-13.0333-25.3164-5.99668
790000001450-71.7577-53.7577-5.97981-31.3431-0.416465-12.8955-23.4808-5.51982
800000003583-71.6448-51.6448-5.51114-30.4698-0.384596-12.5446-21.964-5.11748
810000002017-71.6205-51.6205-5.11575-29.7163-0.361103-12.281-21.418-5.11575
820000000455-71.5052-53.5052-5.5004-30.4105-0.383847-12.5202-22.7553-5.5004
832016-70.8712-50.8712-5.06223-29.4054-0.357401-12.1534-21.1071-5.06223
840000000231-70.7946-54.7946-5.89955-30.9224-0.420615-12.8222-23.9337-5.89955
850000002294-70.6778-52.6778-5.88982-30.8714-0.419922-12.801-23.0091-5.88982
860000003543-70.219-52.219-5.85159-30.671-0.422253-12.7691-22.8088-5.85159
870000003615-68.8055-64.8055-3.27645-24.9393-0.246364-10.5263-23.4894-3.12752
880000001909-68.7661-52.7661-6.25147-30.9203-0.440075-12.7671-23.726-5.73051
890000002152-68.7166-52.7166-6.24696-30.898-0.434157-12.7035-23.7037-5.72638
900000000529-68.6679-50.6679-6.24253-30.8761-0.433849-12.6945-22.7825-5.72232
910000003524-68.6414-50.6414-5.28011-29.1925-0.37242-12.0615-21.5373-5.28011
921163-68.5369-50.5369-5.71141-29.9362-0.397869-12.3177-22.074-5.27207
930000001467-68.4402-50.4402-5.70335-29.894-0.401913-12.3477-22.0318-5.70335
940000001710-68.2892-66.2892-4.55261-27.6899-0.334191-11.594-26.879-4.55261
958937-68.0417-60.0417-4.2526-27.0023-0.303365-11.1988-23.8275-4.2526
960000003596-67.8784-63.8784-2.95124-23.8684-0.220891-10.0588-22.4618-2.82827
970000002003-67.8783-65.8783-4.24239-26.9375-0.308059-11.2382-26.1438-3.99284
980000000851-67.4229-57.4229-5.18637-28.6743-0.374251-11.9378-24.4214-4.49486
990000000189-67.4166-63.4166-2.80903-23.372-0.209812-9.84286-21.9853-2.80903
1000000000865-67.3625-53.3625-6.12386-30.2892-0.436727-12.5607-23.9941-6.12386
1010000001118-67.2533-63.2533-3.36266-24.7763-0.253539-10.467-23.3027-3.20254
1020000000216-67.1992-49.1992-5.59993-29.3519-0.390103-12.0773-21.4897-5.16917
1030000003239-66.8946-66.8946-4.45964-27.1244-0.327366-11.3572-27.1244-4.45964
1040000001965-66.8213-52.8213-5.56844-29.1869-0.392503-12.0566-23.0718-4.77295
1050000002638-66.8063-64.8063-4.77188-27.7188-0.351106-11.6151-26.889-4.77188
1060000001353-66.6555-60.6555-4.76111-27.6562-0.339594-11.4695-25.1668-4.76111
1070000006538-66.4166-66.4166-4.42778-26.9306-0.325027-11.2761-26.9306-4.42778
1080000000226-66.2465-66.2465-4.7319-27.4866-0.371712-11.7718-27.4866-4.7319
1095782-65.9198-49.9198-5.49332-28.7931-0.387113-11.893-21.8045-5.49332
1100000002209-65.7185-65.7185-4.1074-26.0804-0.298257-10.8807-26.0804-4.1074
1110000003270-65.3064-55.3064-5.93695-29.3647-0.423397-12.1774-24.8682-5.4422
1120000002043-65.1841-61.1841-4.656-27.0457-0.335544-11.255-25.3861-4.656
1130000000409-64.5124-58.5124-2.68802-22.3652-0.200773-9.41883-20.2851-2.68802
1140000003804-64.4523-54.4523-4.60374-26.7421-0.331849-11.1294-22.593-4.29682
1152013-64.399-48.399-5.85446-28.9567-0.412128-11.9563-21.7624-5.85446
1160000000803-64.3803-50.3803-4.95233-27.3803-0.3456-11.2727-21.4263-4.95233
1170000000268-64.2638-48.2638-6.42638-29.8286-0.445503-12.2535-22.4021-5.84217
1180000002572-64.1527-64.1527-4.00954-25.459-0.291151-10.6214-25.459-4.00954
1190000006541-64.0473-62.0473-4.00295-25.4172-0.290672-10.604-24.6235-3.76749
1200000003010-63.887-49.887-5.8079-28.7264-0.408851-11.8612-22.4314-5.8079
1210000003063-63.8011-59.8011-4.55722-26.4719-0.328425-11.0162-24.8123-4.55722
1220000000452-63.7227-61.7227-3.98267-25.2884-0.289199-10.5502-24.4947-3.98267
1230000001411-63.4513-59.4513-5.7683-28.5305-0.41137-11.8314-26.7319-5.28761
1240000002828-63.3037-63.3037-3.95648-25.1221-0.287297-10.4809-25.1221-3.95648
1250000002824-63.0588-49.0588-5.73262-28.354-0.398411-11.6576-22.059-5.2549
1260000001905-62.8787-62.8787-4.19191-25.496-0.307713-10.6754-25.496-4.19191
1272013-62.6542-46.6542-5.69583-28.1721-0.400961-11.6323-20.9778-5.69583
1280000002021-62.62-62.62-4.17467-25.3912-0.306447-10.6315-25.3912-4.17467
1290000001690-62.5585-44.5585-3.12793-23.0468-0.224759-9.58142-16.4155-2.97898
1300000002551-61.9072-49.9072-6.19072-28.7348-0.441507-11.9163-23.1649-6.19072
1310000000313-61.7907-57.7907-4.41362-25.6378-0.314809-10.6324-23.9781-4.41362
1320000000091-61.7639-61.7639-4.11759-25.044-0.302257-10.4861-25.044-4.11759
1330000003357-61.7549-55.7549-5.61408-27.7677-0.405898-11.5679-25.0699-5.14624
1340000003588-61.664-61.664-4.11093-25.0035-0.301769-10.4692-25.0035-4.11093
1350000000558-61.4101-61.4101-4.09401-24.9006-0.300526-10.4261-24.9006-4.09401
1360000003517-61.3489-49.3489-6.13489-28.4756-0.431324-11.7527-22.9057-6.13489
1370000002914-61.2618-39.2618-2.45047-20.9513-0.172908-8.65761-13.4274-2.26896
1380000000477-61.2309-51.2309-5.56645-27.5321-0.396975-11.4174-23.0357-5.56645
1390000005111-61.1846-59.1846-6.11846-28.3994-0.449134-11.891-27.4711-6.11846
14092-60.8611-56.8611-4.34722-25.2521-0.310073-10.4724-23.5924-4.34722
14192-60.8485-56.8485-4.34632-25.2469-0.310009-10.4703-23.5872-4.34632
1420000000432-60.7258-44.7258-5.52053-27.305-0.383772-11.2273-20.1107-5.06048
1430000000240-60.7195-54.7195-6.07195-28.1835-0.445719-11.8006-25.3985-6.07195
1440000003329-60.7001-52.7001-5.51819-27.2934-0.398745-11.3682-23.6963-5.51819
1456097-60.6459-52.6459-6.06459-28.1493-0.44518-11.7864-24.4361-6.06459
1460000000359-60.5692-54.5692-6.05692-28.1137-0.444616-11.7714-25.3288-6.05692
1470000002412-60.5485-60.5485-6.05485-28.1041-0.444465-11.7674-28.1041-6.05485
1480000002412-60.5478-60.5478-6.05478-28.1038-0.444459-11.7673-28.1038-6.05478
1490000000477-60.2177-50.2177-5.47434-27.0766-0.390406-11.2285-22.5801-5.47434
1506097-60.1532-52.1532-6.01532-27.9207-0.441563-11.6906-24.2074-6.01532
1510000000685-60.0846-58.0846-6.00846-27.8888-0.441059-11.6773-26.9605-6.00846
1520000001831-60.0787-58.0787-5.4617-27.0141-0.389505-11.2026-26.1148-5.00656
1530000001677-60.0302-60.0302-6.00302-27.8635-0.44066-11.6667-27.8635-6.00302
1540000003648-59.8106-59.8106-4.98422-26.1247-0.380455-11.082-26.1247-4.98422
1550000001346-59.6707-59.6707-3.72942-23.6803-0.265893-9.8192-23.6803-3.72942
1560000001700-59.5541-59.5541-5.95541-27.6426-0.443731-11.6318-27.6426-5.95541
1570000003589-59.5408-59.5408-5.95408-27.6364-0.437067-11.5716-27.6364-5.95408
1580000002849-59.348-47.348-4.56523-25.2401-0.308837-10.2844-20.1366-3.49106
1590000000385-59.2537-57.2537-5.92537-27.5031-0.43496-11.5158-26.5748-5.92537
1600000002639-58.9342-56.9342-5.35766-26.4994-0.382085-10.9892-25.6002-4.91119
1610000000850-58.4459-56.4459-5.84459-27.1282-0.416822-11.25-26.1999-5.31326
1620000006540-58.2859-58.2859-5.82859-27.0539-0.427855-11.3277-27.0539-5.82859
1630000000072-58.1485-56.1485-5.81485-26.9901-0.433258-11.3573-26.0618-5.81485
1640000001317-58.0605-46.0605-6.45117-27.9126-0.452713-11.5132-22.1436-6.45117
1650000001373-58.0273-46.0273-4.46364-24.6785-0.301965-10.0556-19.575-3.41337
1660000006835-57.8396-57.8396-5.78396-26.8468-0.424579-11.2409-26.8468-5.78396
16720110407174557f_ddd-57.787-45.787-4.44515-24.5763-0.300714-10.0139-19.4728-3.39924
1680000002176-57.5346-57.5346-5.75346-26.7052-0.422341-11.1817-26.7052-5.75346
1690000000538-56.8856-50.8856-5.68856-26.404-0.405937-10.9519-23.619-5.68856
1700000002704-56.679-54.679-5.6679-26.3081-0.41606-11.0154-25.3797-5.6679
1710000001494-55.179-35.179-1.49133-16.5592-0.106421-6.86844-10.5572-1.62291
1720000001494-55.1697-35.1697-1.49107-16.5564-0.106402-6.86727-10.5544-1.62264
1730000002848-54.1708-52.1708-6.01897-26.0426-0.447189-10.9481-25.0811-5.41708
1740000001629-54.1015-46.1015-7.72879-28.282-0.540172-11.6498-24.0999-6.76269
1750000003292-53.8606-45.8606-7.69437-28.1561-0.537767-11.5979-23.974-6.73258
1760000003445-53.6064-53.6064-7.65806-28.0232-0.557436-11.7006-28.0232-7.65806
1770000002883-53.2953-49.2953-5.32953-24.7375-0.369788-10.1651-22.8808-4.44127
1780000001716-51.5109-45.5109-7.3587-26.9277-0.504366-11.02-23.7912-6.43887
1790000003844-51.2153-51.2153-7.31648-26.7732-0.544161-11.2592-26.7732-6.40192
1800000001978-50.2845-48.2845-6.28556-25.1422-0.464977-10.5544-24.1422-5.02845
1810000001438-41.1232-39.1232-10.2808-25.906-0.684794-10.5013-24.6461-8.22465

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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