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.-98.8171-70.8171-2.67073-29.655-0.182492-12.1237-21.2522-2.53377
10000000521-88.978-66.978-3.55912-30.4301-0.251135-12.5745-22.9062-3.17779
20000003026-87.9057-55.9057-3.99571-31.372-0.284957-13.0098-19.9518-3.99571
30000000784-87.3327-57.3327-4.1587-31.6546-0.296584-13.1271-20.7808-4.1587
40000000214-87.0012-57.0012-4.35006-32.0515-0.310236-13.2917-20.9994-4.14291
52947-86.3371-50.3371-3.92441-30.8122-0.276261-12.7225-17.9644-3.92441
60000003059-86.1771-66.1771-3.3145-29.0893-0.241826-12.1552-22.3383-3.07775
70000000549-85.7001-63.7001-3.428-29.309-0.241883-12.1113-21.7851-3.17408
82948-85.6551-53.6551-4.28275-31.5556-0.301106-13.0239-19.7667-4.28275
92948-85.2089-53.2089-4.26044-31.3912-0.299538-12.9561-19.6023-4.26044
100000000032-85.0784-53.0784-4.25392-31.3432-0.301214-12.967-19.5543-4.05135
110000001416-84.9774-54.9774-4.04654-30.8009-0.288585-12.773-19.9271-4.04654
120000000909-84.9535-54.9535-4.24767-31.2971-0.302934-12.9789-20.245-4.0454
132937-84.6806-50.6806-3.84912-30.2211-0.270961-12.4784-18.087-3.84912
140000001167-84.4788-52.4788-4.22394-31.1222-0.299091-12.8756-19.3333-4.22394
152936-83.5809-51.5809-3.98004-30.2947-0.280009-12.5063-18.696-3.98004
165804-83.0563-55.0563-4.61424-31.6919-0.323912-13.0735-21.0079-4.61424
172933-82.5726-48.5726-3.93203-29.9293-0.276631-12.3554-17.6056-3.93203
1820110407171758f_ddd-81.9815-59.9815-3.27926-28.0373-0.231388-11.5857-20.5134-2.82695
190000000261-81.9176-55.9176-5.11985-32.509-0.365026-13.4801-22.1909-5.11985
200000003672-81.5879-59.5879-5.09924-32.3782-0.370208-13.5072-23.6475-5.09924
210000000961-81.546-51.546-4.53033-31.1156-0.318022-12.8357-19.6685-4.29189
222950-81.2749-51.2749-4.27763-30.4583-0.300526-12.568-19.2156-4.27763
230000002555-80.9658-72.9658-2.89164-26.6634-0.212808-11.1737-24.0289-2.89164
240000003103-78.737-70.737-2.81204-25.9294-0.20695-10.8661-23.2949-2.81204
250000003764-78.6768-46.6768-2.80989-25.9096-0.201454-10.7636-15.3715-2.71299
260000002163-78.5173-56.5173-3.14069-26.8525-0.22161-11.0962-19.3286-2.80419
272473-78.4473-70.4473-2.80169-25.834-0.206188-10.8261-23.1995-2.80169
280000006950-78.0276-70.0276-2.7867-25.6958-0.205085-10.7682-23.0613-2.7867
290000000575-77.2701-55.2701-3.0908-26.426-0.21809-10.9199-18.9021-2.86186
300000002381-76.0874-68.0874-2.71741-25.0569-0.199986-10.5005-22.4223-2.71741
310000003244-75.8472-69.8472-5.05648-30.7545-0.371178-12.8772-28.3217-5.05648
322329-75.732-65.732-2.70471-24.9398-0.198003-10.433-21.6467-2.70471
330000003775-74.9927-64.9927-2.67831-24.6964-0.19607-10.3312-21.4032-2.67831
347656-74.9575-62.9575-3.74788-27.6146-0.269306-11.4804-23.1937-3.74788
352474-74.8979-66.8979-2.67493-24.6652-0.19686-10.3363-22.0306-2.67493
360000000190-74.5712-66.5712-4.97141-30.2371-0.36857-12.7024-26.9933-4.97141
370000002700-74.3751-66.3751-2.65625-24.493-0.196527-10.2823-21.8584-2.65625
380000002715-74.3157-66.3157-4.95438-30.1335-0.363683-12.6172-26.8897-4.95438
390000001740-73.4307-65.4307-4.89538-29.7747-0.359352-12.4669-26.5308-4.89538
400000002295-73.4176-53.4176-5.24411-30.4619-0.373885-12.6312-22.1637-5.24411
410000003746-73.2744-51.2744-5.23388-30.4025-0.369364-12.5638-21.2744-5.23388
420000006942-73.009-67.009-4.86727-29.6037-0.357289-12.3953-27.1708-4.86727
430000003109-72.4022-48.4022-5.17159-30.0406-0.361372-12.3733-20.0827-5.17159
441038-72.2608-66.2608-5.16148-29.9819-0.379856-12.5644-27.4925-5.16148
450000002478-71.7945-65.7945-5.12818-29.7885-0.377405-12.4833-27.299-5.12818
460000004803-71.7888-63.7888-4.4868-28.4894-0.323036-11.8519-25.3146-4.22287
470000000684-71.4127-67.4127-3.1049-25.1111-0.225657-10.4793-23.7046-3.1049
480000006948-71.386-61.386-2.5495-23.5086-0.18664-9.83431-20.2155-2.5495
490000000366-71.2921-65.2921-5.09229-29.58-0.370834-12.3525-27.0905-5.09229
500000003786-70.9796-50.9796-5.06997-29.4504-0.357796-12.1703-21.1521-5.06997
510000006952-70.5265-62.5265-2.5188-23.2256-0.18537-9.73302-20.591-2.5188
520000003130-70.194-58.194-5.01386-29.1244-0.368829-12.2032-24.1455-5.01386
530000002819-69.8048-61.8048-2.49303-22.9879-0.183473-9.63342-20.3534-2.49303
540000000112-69.7548-63.7548-4.65032-28.2842-0.338235-11.8065-25.8513-4.35968
557654-69.3685-61.3685-4.62456-28.1275-0.333105-11.7031-24.8837-4.62456
567653-68.9623-60.9623-4.31014-27.3677-0.307527-11.351-24.1929-3.83124
570000004773-68.9267-60.9267-2.46167-22.6987-0.18213-9.52911-20.0642-2.46167
580000002262-68.7141-56.7141-4.90815-28.5104-0.357502-11.9067-23.5314-4.90815
597655-68.6602-62.6602-4.29126-27.2478-0.282913-11.0075-24.8667-4.29126
600000002383-68.6597-62.6597-4.57731-27.8402-0.336004-11.6569-25.4073-4.57731
610000003228-68.4377-56.4377-4.56251-27.7501-0.328636-11.5461-22.8844-4.56251
620000002076-68.1679-58.1679-5.68066-29.7751-0.415056-12.4477-25.4072-5.24369
630000004818-67.9636-59.9636-2.42727-22.3816-0.178634-9.37934-19.747-2.42727
640000001099-67.9391-63.9391-4.8528-28.1889-0.357139-11.813-26.5292-4.8528
650000002086-67.9161-63.9161-4.85115-28.1793-0.357017-11.809-26.5196-4.85115
660000000196-67.887-63.887-4.84907-28.1672-0.360687-11.8459-26.5075-4.84907
670000004787-67.7936-63.7936-4.8424-28.1285-0.36019-11.8296-26.4688-4.8424
680000003924-67.7204-65.7204-2.94436-23.8128-0.215361-9.95869-23.1095-2.94436
690000000844-67.6104-67.6104-4.50736-27.4147-0.330869-11.4787-27.4147-4.50736
702324-67.563-59.563-4.22269-26.8124-0.301287-11.1207-23.6376-4.22269
710000000499-67.4458-65.4458-4.81755-27.9841-0.358342-11.7689-27.1543-4.81755
720000001130-67.3297-47.3297-5.17921-28.6347-0.36522-11.8301-20.1289-5.17921
732803-67.2735-63.2735-4.4849-27.2781-0.326203-11.3866-25.6562-4.4849
740000002535-67.2681-65.2681-4.80486-27.9104-0.357399-11.7379-27.0806-4.80486
757757-66.8764-52.8764-2.22921-21.5228-0.161269-8.96806-17.0172-2.30608
760000004747-66.8479-64.8479-4.77485-27.7361-0.355166-11.6646-26.9063-4.77485
770000006951-66.7624-58.7624-2.38437-21.986-0.175476-9.21356-19.3515-2.38437
780000003309-66.6909-62.6909-2.56503-22.5117-0.189241-9.44168-21.1615-2.56503
790000001191-66.6847-58.6847-5.55706-29.1272-0.410964-12.226-25.6329-5.55706
807652-66.6493-58.6493-4.44329-27.025-0.320048-11.2444-23.7811-4.16558
810000004793-66.6365-64.6365-4.75975-27.6484-0.350291-11.5865-26.8185-4.75975
820000001596-66.3267-58.3267-5.52723-28.9709-0.408864-12.1614-25.4765-5.52723
830000002542-66.1823-60.1823-4.41215-26.8356-0.32388-11.2363-24.4027-4.41215
840000002912-66.1285-64.1285-4.13303-26.2431-0.297397-10.9154-25.4494-3.88991
850000001176-66.1188-58.1188-2.36139-21.774-0.173785-9.12474-19.1395-2.36139
860000001077-66.0981-64.0981-4.40654-26.8015-0.323468-11.222-25.9905-4.40654
871066-65.919-55.919-5.07069-28.0347-0.365904-11.6716-23.7818-4.11994
880000000923-65.9105-55.9105-4.11941-26.1566-0.291299-10.8164-22.1881-3.87709
890000006949-65.8557-57.8557-2.35199-21.6874-0.174015-9.10453-19.0528-2.35199
906190-65.8254-59.8254-4.70182-27.3119-0.338845-11.3657-24.8224-4.70182
910000000254-65.7414-59.7414-5.97649-29.5603-0.443486-12.4218-26.8624-5.97649
920000002595-65.6726-47.6726-5.47271-28.6851-0.385565-11.8474-20.8229-5.47271
930000003509-65.6407-65.6407-4.37605-26.616-0.32123-11.1443-26.616-4.37605
940000000232-65.589-63.589-4.3726-26.595-0.317841-11.0992-25.7841-4.3726
950000003820-65.5167-63.5167-4.36778-26.5657-0.320623-11.1233-25.7548-4.36778
960000006766-65.4778-63.4778-4.36519-26.55-0.320433-11.1167-25.739-4.36519
970000000042-65.4341-59.4341-4.67386-27.1495-0.34397-11.3774-24.66-4.67386
980000001737-65.3054-63.3054-4.35369-26.48-0.322773-11.1241-25.6691-4.35369
990000000330-64.9584-62.9584-4.33056-26.3393-0.317891-11.0285-25.5284-4.33056
1000000001966-64.9353-56.9353-2.31912-21.3843-0.171583-8.9773-18.7498-2.31912
1010000001989-64.9123-58.9123-4.63659-26.933-0.334145-11.208-24.4435-4.63659
1020000001557-64.8783-60.8783-5.89803-29.1722-0.426192-12.1507-27.3736-5.40653
1030000000378-64.8671-62.8671-4.32447-26.3023-0.317444-11.013-25.4914-4.32447
1040000000023-64.7251-52.7251-5.8841-29.1033-0.430772-12.1749-23.7076-5.8841
1050000003372-64.7019-58.7019-5.88199-29.0928-0.430617-12.1705-26.395-5.88199
1060000000216-64.6259-46.6259-5.38549-28.228-0.375165-11.6148-20.3657-5.38549
1070000002517-64.6165-64.6165-4.30776-26.2007-0.316217-10.9704-26.2007-4.30776
1080000000229-64.4242-62.4242-4.29495-26.1227-0.315276-10.9378-25.3118-4.29495
1090000003670-64.3067-60.3067-5.84606-28.9151-0.422437-12.0436-27.1166-5.35889
1100000000717-64.2918-56.2918-5.84471-28.9084-0.433706-12.1479-25.3113-5.84471
1110000001868-64.1443-62.1443-4.27629-26.0092-0.313907-10.8903-25.1983-4.27629
1120000001472-64.0962-56.0962-4.00601-25.4366-0.288366-10.5812-22.2618-3.77036
1130000003180-63.9633-57.9633-5.81485-28.7607-0.43744-12.1412-26.0629-5.81485
1140000003636-63.9629-57.9629-4.56878-26.5391-0.329258-11.0441-24.0496-4.56878
1150000000121-63.9602-51.9602-5.81456-28.7593-0.409319-11.8748-23.3636-5.33001
1160000000477-63.9189-53.9189-5.81081-28.7408-0.414401-11.9186-24.2443-5.32657
1170000001969-63.6649-57.6649-5.78772-28.6266-0.418221-11.9234-25.9287-5.30541
1180000002085-63.5174-51.5174-5.77431-28.5602-0.406486-11.7926-23.1645-5.29312
1190000001484-63.4689-59.4689-5.7699-28.5384-0.411484-11.8347-26.7398-5.28907
1200000001793-63.4008-59.4008-5.76371-28.5078-0.427696-11.9796-26.7092-5.76371
1215815-63.3366-57.3366-5.75787-28.4789-0.421766-11.9159-25.7811-5.75787
1220000000654-63.3316-57.3316-5.27763-27.6626-0.385707-11.5655-25.0419-5.27763
1230000005732-63.1984-61.1984-4.21323-25.6257-0.309278-10.7297-24.8147-4.21323
1240000001772-63.1037-57.1037-4.20691-25.5873-0.308814-10.7136-23.1544-4.20691
1250000002218-62.9683-58.9683-5.72439-28.3134-0.419197-11.8455-26.5148-5.24736
1260000000432-62.9304-46.9304-5.72095-28.2963-0.397705-11.6349-21.102-5.2442
1270000005746-62.8176-58.8176-5.71069-28.2456-0.412655-11.7648-26.447-5.2348
1280000003390-62.7468-56.7468-5.70426-28.2138-0.41219-11.7515-25.5159-5.2289
1290000003391-62.7202-58.7202-5.70184-28.2018-0.417545-11.7988-26.4032-5.70184
1300000000313-62.6536-58.6536-4.47526-25.9958-0.319205-10.7809-24.3362-4.47526
1310000001254-62.5402-60.5402-4.16935-25.3588-0.306057-10.6179-24.5479-4.16935
1320000000730-62.5024-58.5024-5.20853-27.3004-0.380463-11.4122-25.5533-5.20853
1330000000452-62.4628-60.4628-3.90393-24.7884-0.283481-10.3416-23.9947-3.67428
1340000005733-62.4468-60.4468-4.16312-25.3209-0.3056-10.6021-24.51-4.16312
1350000001411-62.386-58.386-5.67145-28.0515-0.404463-11.6328-26.2529-5.19883
1367844-62.3792-60.3792-3.8987-24.7552-0.283102-10.3278-23.9615-3.66937
1377844-62.3727-60.3727-3.89829-24.7526-0.283072-10.3267-23.9589-3.66898
1380000002763-62.3514-56.3514-5.66831-28.036-0.420736-11.7824-25.3381-5.66831
1390000000359-62.273-56.273-6.2273-28.9046-0.457123-12.1026-26.1196-6.2273
1400000003317-61.8347-59.8347-4.41676-25.656-0.3215-10.7123-24.8262-4.41676
1410000002954-61.831-59.831-4.12207-25.0713-0.302586-10.4975-24.2603-4.12207
1420000000425-61.7984-39.7984-2.47194-21.1348-0.174422-8.73344-13.6109-2.28883
1430000001408-61.686-55.686-6.1686-28.6321-0.452954-11.9897-25.8471-5.60782
1440000002577-61.6554-57.6554-5.60503-27.723-0.399726-11.4966-25.9244-5.13795
1450000001203-61.544-55.544-6.1544-28.5662-0.451911-11.9621-25.7812-5.59491
1460000001019-61.4918-55.4918-2.19614-20.2503-0.159094-8.44169-18.2744-2.19614
1470000000536-61.4322-57.4322-5.58474-27.6226-0.398279-11.4549-25.824-5.58474
1480000000879-61.3771-57.3771-5.57974-27.5979-0.397922-11.4447-25.7993-5.11476
1490000001044-61.1418-59.1418-4.07612-24.7918-0.299213-10.3805-23.9808-4.07612
1500000003821-61.136-57.136-5.55782-27.4895-0.396359-11.3997-25.6909-5.09467
1510000006538-61.1201-61.1201-4.07468-24.783-0.299107-10.3768-24.783-4.07468
1520000002240-61.0709-57.0709-5.5519-27.4602-0.401181-11.4376-25.6616-5.5519
1530000002121-61.0484-57.0484-5.54985-27.4501-0.411944-11.5362-25.6515-5.54985
1540000000158-60.953-54.953-5.54118-27.4072-0.405893-11.4675-24.7093-5.07941
1550000001379-60.9375-58.9375-3.80859-24.1831-0.276559-10.0891-23.3894-3.58456
1560000000372-60.8561-58.8561-5.53237-27.3636-0.399769-11.3974-26.4643-5.53237
1570000003438-60.8234-54.8234-5.5294-27.3489-0.404917-11.442-24.651-5.06862
1580000001831-60.7552-58.7552-5.5232-27.3182-0.39389-11.3287-26.4189-5.06293
1590000002845-60.6853-46.6853-6.06853-28.1676-0.420818-11.5723-21.6694-5.51685
1600000002704-60.5665-58.5665-6.05665-28.1125-0.444597-11.7709-27.1842-6.05665
1610000003658-60.5459-58.5459-4.03639-24.5502-0.296297-10.2793-23.7392-4.03639
1620000003846-60.4618-58.4618-5.03848-26.4091-0.359314-10.9516-25.5355-4.65091
1630000001215-60.2456-52.2456-6.69395-28.9631-0.477412-12.0111-25.1171-6.69395
1640000003106-60.1891-58.1891-5.47174-27.0637-0.395388-11.2725-26.1644-5.47174
1650000001024-60.1695-56.1695-5.46995-27.0549-0.400564-11.319-25.2563-5.46995
1660000002862-60.0879-60.0879-6.00879-27.8903-0.441083-11.6779-27.8903-6.00879
1670000001710-59.9945-57.9945-3.99963-24.3266-0.293599-10.1857-23.5156-3.99963
1680000005814-59.8621-55.8621-5.44201-26.9167-0.3881-11.1622-25.1181-4.98851
1690000000240-59.7516-53.7516-5.97516-27.7342-0.438615-11.6125-24.9493-5.97516
1700000003589-59.7427-59.7427-5.97427-27.7301-0.43855-11.6108-27.7301-5.97427
1710000002639-59.6895-57.6895-5.42632-26.839-0.386981-11.13-25.9398-4.97413
1720000001239-59.5247-55.5247-5.95247-27.6289-0.437219-11.5708-25.7723-5.41133
1730000000385-59.4613-57.4613-5.94613-27.5995-0.436484-11.5561-26.6712-5.94613
1740000001062-59.3498-59.3498-4.56537-25.2409-0.332854-10.5446-25.2409-4.56537
1750000006947-59.1422-59.1422-5.37656-26.593-0.388511-11.0764-26.593-5.37656
1760000002659-59.1279-57.1279-5.91279-27.4447-0.444083-11.5793-26.5164-5.37526
1770000002307-59.114-55.114-5.374-26.5803-0.393537-11.1205-24.7817-5.374
1780000003572-58.9631-56.9631-5.89631-27.3683-0.439328-11.5164-26.4399-5.89631
1790000003791-58.8995-58.8995-5.3545-26.4838-0.402924-11.181-26.4838-5.3545
1800000002176-58.8704-58.8704-5.88704-27.3252-0.432146-11.4413-27.3252-5.88704
1810000002579-58.7146-54.7146-3.66966-23.3009-0.264055-9.6916-21.7135-3.4538
1820000001677-58.6988-58.6988-5.86988-27.2456-0.430887-11.4079-27.2456-5.86988
1830000005765-58.5878-58.5878-3.90585-23.7562-0.286714-9.9469-23.7562-3.90585
1840000002343-58.5728-54.5728-5.3248-26.3369-0.390044-11.0197-24.5384-5.3248
1850000000115-58.4804-48.4804-6.49782-28.1144-0.449075-11.5375-23.3069-6.49782
1860000000558-58.4306-58.4306-3.89537-23.6924-0.285945-9.92022-23.6924-3.89537
1870000001791-58.3902-58.3902-5.83902-27.1023-0.428621-11.348-27.1023-5.83902
1880000000003-58.3369-56.3369-3.88913-23.6545-0.285487-9.90432-22.8435-3.88913
1890000001295-58.2875-58.2875-5.82875-27.0547-0.437738-11.4145-27.0547-4.85729
1900000003302-58.2848-56.2848-3.88565-23.6333-0.279713-9.83123-22.8224-3.88565
1910000000084-58.1794-58.1794-5.81794-27.0045-0.427074-11.307-27.0045-5.81794
1920000002092-58.0027-56.0027-5.80027-26.9225-0.425777-11.2726-25.9941-5.80027
1930000001937-57.9974-55.9974-5.79974-26.92-0.438723-11.3851-25.9917-5.79974
1940000000072-57.9413-55.9413-5.79413-26.894-0.431714-11.3168-25.9656-5.79413
1950000001550-57.8966-45.8966-6.43296-27.8338-0.444736-11.4236-22.0648-5.78966
1960000006835-57.8725-57.8725-5.78725-26.862-0.424821-11.2474-26.862-5.78725
1970000003225-57.478-53.478-4.78983-25.1058-0.354317-10.539-23.3587-4.78983
1980000003230-57.4582-53.4582-6.38425-27.623-0.470514-11.5813-25.7-5.74582
1990000001516-57.2989-57.2989-5.72989-26.5958-0.42061-11.1359-26.5958-5.72989
2000000003332-57.136-57.136-5.7136-26.5202-0.419415-11.1042-26.5202-5.7136

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)
Send an email notice when De novo finished
Email :