Protein sequence
Chain A:
SGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNXDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAXTFTTVKPGAAFSVLACXNGRPTGTFTVVMRPNXTIKGSFLCGSAGSVGXTKEGSVINFCXMHQMELANGTHTGSAFDGTMXGAFMDKQVHQVQLTDKXCSVNVVAWLXAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLXAIQQLXTGFQGKQILGSTMLEDEFTPEDVNMQIM

Chain B:
SGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNXDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAXTFTTVKPGAAFSVLACXNGRPTGTFTVVMRPNXTIKGSFLCGSAGSVGXTKEGSVINNFCXMHQMELANGTHTGSAFDGTMXGAFMDKQVHQVQLTDKXCSVNVVAWLXAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLXAIQQLXTGFQGKQILGSTMLEDEFTPEDVNMQIMGVV

Chain C:
SGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNXDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAXTFTTVKPGAAFSVLACXNGRRPTGTFTVVMRPNXTIKGSFLCGSAGSVGXTKEGSVINNFCXMHQMELANGTHTGSAFDGTMXGAFMDKQVHQVQLTDKXCSVNVVAWLXAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLXAIQQLXTGFQGKQILGSTMLEDEFTPEDVNMQIMGV

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
10000004932-55.6414-49.6414-5.05831-25.0189-0.349542-10.2667-22.321-3.97439
2192-55.5651-37.5651-5.55651-25.791-0.365209-10.4084-17.4362-3.70434
3192-55.5598-37.5598-5.55598-25.7886-0.365175-10.4074-17.4337-3.70399
40000004933-53.6136-49.6136-5.36136-24.8852-0.374438-10.2481-23.0286-4.12412
5550-52.1379-42.1379-5.21379-24.2003-0.347285-9.80991-19.5587-3.72414
60000001941-50.9629-28.9629-4.2469-22.2601-0.279751-8.99001-12.6507-2.99782
70000004935-50.8249-46.8249-5.08249-23.5908-0.354962-9.71505-21.7342-3.90961
80000002953-50.2048-36.2048-4.18373-21.929-0.278674-8.88919-15.8139-3.34699
95580-49.8099-45.8099-6.22623-24.9049-0.428818-10.2086-22.9049-4.98099
100000004934-49.1926-45.1926-4.91926-22.8332-0.343563-9.40305-20.9766-4.09939
11369-48.9875-34.9875-5.44305-23.5507-0.367917-9.59342-16.8202-3.76827
120000002156-48.8683-32.8683-3.49059-20.2761-0.232505-8.21918-13.6375-2.57201
130000003486-48.357-38.357-5.37301-23.2476-0.360637-9.44778-18.4401-4.02975
140000003227-48.0589-34.0589-4.00491-20.9916-0.266763-8.50924-14.8766-3.00368
150000003844-47.7709-47.7709-6.82441-24.9726-0.507564-10.502-24.9726-4.77709
160000001022-47.4514-37.4514-4.31376-21.3362-0.307806-8.84963-16.8398-3.38938
170000001022-47.3044-37.3044-4.3004-21.2702-0.306853-8.82222-16.7737-3.37889
182387-46.8705-40.8705-4.68705-21.7554-0.339352-9.06741-18.9704-3.90588
196295-46.7918-38.7918-5.84898-23.3959-0.396104-9.53637-19.3959-4.67918
200000001541-46.6828-42.6828-5.83535-23.3414-0.423973-9.73982-21.3414-4.66828
210000002317-46.6145-36.6145-4.23768-20.9599-0.304316-8.71208-16.4635-3.3296
220000004931-46.568-40.568-4.23345-20.939-0.292542-8.59253-18.2412-3.32629
230000002120-46.4966-44.4966-5.81207-23.2483-0.42999-9.75963-22.2483-5.16628
247469-46.4296-40.4296-4.64296-21.5507-0.336159-8.98211-18.7658-3.86913
250000001108-46.2446-38.2446-5.13829-22.2321-0.363724-9.19668-18.3861-3.85371
260000004120-46.1447-34.1447-3.84539-20.1556-0.262001-8.2322-14.9141-2.88404
270000000635-46.0287-40.0287-7.67144-25.3305-0.510748-10.2665-22.0286-5.75358
280000000296-45.7362-33.7362-3.81135-19.9771-0.25387-8.09799-14.7357-3.04908
29365-45.6719-35.6719-6.52456-23.8754-0.442892-9.7394-18.6478-4.56719
300000000108-45.6164-37.6164-4.14695-20.5112-0.295984-8.50818-16.914-3.25832
31365-45.5785-35.5785-6.51122-23.8265-0.441986-9.71948-18.5989-4.55785
320000000108-45.5258-37.5258-4.13871-20.4704-0.295396-8.49128-16.8733-3.25184
330000000108-45.513-37.513-4.13754-20.4646-0.295312-8.48888-16.8675-3.25093
340000002082-45.0103-33.0103-3.75086-19.6601-0.249841-7.96947-14.4186-2.81315
350000001015-44.9255-40.9255-4.49255-20.8525-0.311714-8.56868-18.9959-3.74379
360000000949-44.9164-42.9164-5.61455-22.4582-0.415377-9.42796-21.4582-4.99071
373486-44.89-38.89-8.97801-26.2519-0.597976-10.6413-22.743-5.61125
380000004936-44.8754-42.8754-4.98615-21.5738-0.352838-8.9234-20.6123-4.07958
390000002420-44.8195-38.8195-4.97994-21.5469-0.358195-8.96088-18.6624-4.0745
40365-44.8124-34.8124-6.40177-23.426-0.434557-9.5561-18.1984-4.48124
410000003811-44.7039-34.7039-4.06399-20.1008-0.273965-8.18078-15.6044-2.98026
420000001629-44.6496-36.6496-6.37852-23.341-0.445801-9.61447-19.1589-5.5812
430000001629-44.6478-36.6478-6.37826-23.34-0.445783-9.61408-19.1579-5.58098
440000001629-44.644-36.644-6.37771-23.338-0.445744-9.61326-19.1559-5.5805
45365-44.6432-34.6432-6.37759-23.3376-0.432916-9.52002-18.11-4.46432
460000004730-44.6272-44.6272-4.46272-20.7141-0.33023-8.69638-20.7141-3.43286
470000000946-44.5305-42.5305-6.36151-23.2787-0.444612-9.58883-22.2332-5.56632
480000001629-44.4535-36.4535-6.3505-23.2384-0.443843-9.57224-19.0564-5.55669
490000001196-44.353-36.353-4.03209-19.9431-0.287786-8.27253-16.3459-3.16807
500000001196-44.3347-36.3347-4.03042-19.9348-0.287667-8.26911-16.3377-3.16676
510000001196-44.3201-36.3201-4.0291-19.9283-0.287573-8.2664-16.3311-3.16572
520000000640-44.3148-36.3148-6.33069-23.1659-0.433727-9.4792-18.9839-5.53935
530000001196-44.3103-36.3103-4.02821-19.9239-0.287509-8.26457-16.3267-3.16502
540000001196-44.3057-36.3057-4.02779-19.9218-0.287479-8.26372-16.3247-3.1647
550000001196-44.2997-36.2997-4.02725-19.9191-0.28744-8.2626-16.322-3.16427
560000000338-44.2981-42.2981-5.53726-22.149-0.409659-9.29816-21.149-4.92201
570000001196-44.2953-36.2953-4.02685-19.9172-0.287412-8.26178-16.32-3.16395
580000001196-44.2951-36.2951-4.02683-19.9171-0.287411-8.26174-16.3199-3.16394
590000003523-44.2784-32.2784-3.40603-18.8312-0.228025-7.64638-13.7277-2.60461
600000001196-44.2579-36.2579-4.02345-19.9003-0.287169-8.2548-16.3032-3.16128
610000001196-44.2526-36.2526-4.02296-19.8979-0.287135-8.25381-16.3008-3.1609
620000001196-44.2208-36.2208-4.02008-19.8836-0.286928-8.24788-16.2865-3.15863
630000001293-44.209-38.209-4.4209-20.52-0.320081-8.55251-17.735-3.68408
640000003512-44.2087-44.2087-4.91208-21.2533-0.377381-9.03508-21.2533-4.42087
650000001107-44.1963-40.1963-3.68303-19.3045-0.274246-8.12152-17.5574-3.15688
660000003410-44.1457-34.1457-6.30653-23.0775-0.432072-9.44302-17.8499-5.51821
675508-44.1345-38.1345-7.35575-24.2881-0.500697-9.91693-20.9862-6.30493
680000001991-44.0659-36.0659-4.40659-20.4536-0.318949-8.52397-16.7403-3.67216
690000003410-44.0342-34.0342-6.2906-23.0192-0.430981-9.41917-17.7917-5.50428
700000001991-43.967-35.967-4.3967-20.4077-0.318233-8.50484-16.6944-3.66392
710000002683-43.9313-41.9313-6.2759-22.9654-0.466818-9.65825-21.9199-5.49141
720000001114-43.7295-31.7295-3.64413-19.1006-0.258482-7.90667-13.8591-2.73309
730000000169-43.6861-35.6861-4.36861-20.2773-0.318463-8.47062-16.564-3.64051
743580-43.5687-39.5687-4.84097-20.9457-0.350981-8.73396-19.0227-4.35687
753580-43.5185-39.5185-4.83539-20.9215-0.350577-8.72389-18.9985-4.35185
760000006843-43.3822-33.3822-3.94384-19.5066-0.283215-8.10799-15.0101-3.09873
770000006843-43.3741-33.3741-3.9431-19.5029-0.283162-8.10647-15.0065-3.09815
783580-43.3085-39.3085-4.81205-20.8205-0.348885-8.68179-18.8975-4.33085
790000000126-43.2743-31.2743-4.80825-20.8041-0.332306-8.53754-15.0351-4.32743
800000004581-43.2201-31.2201-3.60168-18.8781-0.239904-7.65249-13.6366-2.54236
81852-43.1495-39.1495-5.39369-21.5747-0.399037-9.05708-19.5747-4.79439
820000001978-43.0975-41.0975-5.38719-21.5487-0.398519-9.04589-20.5487-4.30975
830000000510-43.044-31.044-4.78267-20.6934-0.325657-8.4501-14.9244-3.587
84852-43.0318-39.0318-5.37897-21.5159-0.397949-9.03238-19.5159-4.78131
850000003134-43.031-33.031-3.91191-19.3486-0.280921-8.04234-14.8522-3.07364
860000003134-42.9921-32.9921-3.90837-19.3312-0.280668-8.03507-14.8347-3.07086
870000000496-42.9678-32.9678-3.58065-18.7679-0.255542-7.78483-14.4-2.86452
887963-42.8695-32.8695-5.35869-21.4348-0.36303-8.73803-16.4348-4.28695
890000003448-42.7331-34.7331-6.10474-22.3391-0.418247-9.14087-18.157-5.34164
900000001412-42.7306-38.7306-3.56089-18.6643-0.266793-7.86836-16.9172-3.05219
910000003418-42.647-26.647-3.55392-18.6278-0.242057-7.60732-11.6392-2.66544
92829-42.596-38.596-4.73289-20.478-0.34881-8.58569-18.555-4.2596
936270-42.4981-38.4981-4.72202-20.431-0.345205-8.5429-18.508-3.86347
940000006602-42.4853-38.4853-4.24853-19.7199-0.307543-8.21853-17.8633-3.8623
950000002362-42.4717-40.4717-3.86106-19.0972-0.275354-7.91949-18.1979-3.53931
967963-42.4565-32.4565-5.30706-21.2283-0.359533-8.65384-16.2283-4.24565
970000002883-42.4305-38.4305-4.24304-19.6945-0.294402-8.0928-17.8378-3.85731
982943-42.3659-40.3659-4.70733-20.3674-0.352503-8.58484-19.4059-4.70733
990000001228-42.332-32.332-3.52766-18.4902-0.253176-7.68398-14.1223-2.82213
1006270-42.2999-38.2999-4.69999-20.3357-0.343594-8.50305-18.4127-3.84544
1010000000169-42.2851-34.2851-4.22851-19.627-0.30825-8.19898-15.9138-3.52376
1020000000671-42.2231-38.2231-4.69145-20.2987-0.345756-8.51053-18.3757-4.22231
1036521-42.2123-36.2123-7.03539-23.2303-0.468838-9.41819-19.9284-5.27654
1045511-42.2026-38.2026-7.03377-23.225-0.489987-9.55626-21.0237-6.02895
1050000001228-42.1883-32.1883-3.5157-18.4275-0.252317-7.65791-14.0596-2.81256
1066521-42.1853-36.1853-7.03089-23.2155-0.468538-9.41216-19.9136-5.27317
1070000000151-42.1202-36.1202-4.21202-19.5505-0.304958-8.14842-16.7655-3.51001
1080000000151-42.1079-36.1079-4.21079-19.5448-0.304869-8.14605-16.7598-3.50899
1097963-42.0509-32.0509-5.25636-21.0255-0.356098-8.57117-16.0255-4.20509
1100000000151-42.0354-36.0354-4.20354-19.5111-0.304344-8.13203-16.7262-3.50295
1110000000671-42.0034-38.0034-4.66704-20.1931-0.343957-8.46625-18.2701-4.20034
1120000000671-41.997-37.997-4.66633-20.1901-0.343905-8.46496-18.2671-4.1997
1130000001629-41.9769-33.9769-5.9967-21.9437-0.419115-9.03894-17.7617-5.24711
1140000001373-41.9728-29.9728-3.22868-17.8506-0.21842-7.27349-12.7472-2.46899
1157963-41.9658-31.9658-5.24572-20.9829-0.355377-8.55382-15.9829-4.19658
1160000000671-41.9376-37.9376-4.65973-20.1615-0.343419-8.45299-18.2385-4.19376
1170000000151-41.9309-35.9309-4.19309-19.4626-0.303588-8.11181-16.6777-3.49425
1180000001373-41.9168-29.9168-3.22437-17.8268-0.218128-7.26378-12.7233-2.46569
1190000000151-41.8285-35.8285-4.18285-19.4151-0.302846-8.092-16.6301-3.48571
1200000000459-41.8096-33.8096-6.96826-23.0087-0.474321-9.39452-18.6061-5.97279
1210000004581-41.7859-29.7859-3.48216-18.2517-0.231943-7.39856-13.0102-2.45799
1220000003674-41.7141-39.7141-3.79219-18.7565-0.274024-7.81241-17.8572-3.47618
1230000001373-41.7122-29.7122-3.20863-17.7398-0.217063-7.22833-12.6363-2.45366
1240000000151-41.6616-35.6616-4.16616-19.3376-0.301638-8.05971-16.5527-3.4718
1250000000671-41.6006-37.6006-4.62229-19.9995-0.340659-8.38507-18.0765-4.16006
1260000000671-41.5499-37.5499-4.61666-19.9751-0.340244-8.37484-18.0521-4.15499
1270000002894-41.4968-35.4968-4.61076-19.9496-0.329058-8.27499-17.0651-4.14968
1280000002410-41.4708-37.4708-4.60787-19.9371-0.32119-8.20507-18.0141-3.77007
1290000003410-41.4689-31.4689-5.92413-21.6782-0.405873-8.87044-16.4506-5.18361
1300000003292-41.4485-33.4485-5.92122-21.6675-0.413839-8.92517-17.4855-5.18107
1310000005613-41.4242-31.4242-5.17802-20.7121-0.356496-8.48896-15.7121-4.60269
1320000002410-41.4188-37.4188-4.60209-19.9121-0.320788-8.19479-17.9891-3.76535
133856-41.412-35.412-4.60133-19.9088-0.338998-8.34609-17.0243-4.1412
1340000000671-41.2362-37.2362-4.5818-19.8243-0.337675-8.31161-17.9013-4.12362
1350000003292-41.1048-33.1048-5.87211-21.4879-0.410407-8.85116-17.3058-5.1381
1360000000675-41.0634-41.0634-3.73303-18.4639-0.280971-7.79573-18.4639-3.42195
1370000001411-40.9984-36.9984-3.72713-18.4347-0.265803-7.64477-16.6361-3.41654
1380000001411-40.9974-36.9974-3.72703-18.4342-0.265796-7.64457-16.6357-3.41645
1390000003572-40.9893-38.9893-4.09893-19.0256-0.305407-8.00584-18.0972-4.09893
1400000002894-40.9775-34.9775-4.55305-19.6999-0.32494-8.17142-16.8154-4.09775
1410000003292-40.9623-32.9623-5.85176-21.4134-0.408985-8.82048-17.2313-5.12029
1420000005786-40.9448-34.9448-6.82414-22.5328-0.464511-9.20021-19.2309-5.84926
1430000003336-40.9435-32.9435-3.72214-18.41-0.265446-7.63453-14.8129-3.41196
1440000001644-40.9423-34.9423-6.82372-22.5314-0.464705-9.20112-19.2295-5.84891
1450000003292-40.9233-32.9233-5.84618-21.393-0.408595-8.81207-17.2109-5.11541
1462385-40.8906-32.8906-3.71733-18.3862-0.26532-7.62674-14.7891-3.14543
1470000004138-40.8796-36.8796-4.54218-19.6529-0.316612-8.08811-17.7299-4.08796
1480000004138-40.8722-36.8722-4.54136-19.6493-0.316554-8.08664-17.7263-4.08722
1490000000084-40.8078-40.8078-4.08078-18.9413-0.299555-7.93088-18.9413-4.08078
1500000000084-40.7994-40.7994-4.07994-18.9374-0.299494-7.92925-18.9374-4.07994
1510000000084-40.7964-40.7964-4.07964-18.936-0.299471-7.92865-18.936-4.07964
1520000003292-40.7864-32.7864-5.82663-21.3214-0.407229-8.7826-17.1394-5.0983
1530000000121-40.761-28.761-3.70555-18.328-0.260854-7.56768-12.9322-3.39675
1540000000084-40.7492-40.7492-4.07492-18.9141-0.299125-7.91949-18.9141-4.07492
1550000001411-40.6991-36.6991-3.69992-18.3001-0.263862-7.58895-16.5015-3.39159
1560000001228-40.6921-30.6921-3.391-17.7739-0.243368-7.38631-13.406-2.7128
1570000002793-40.6379-30.6379-3.38649-17.7502-0.23335-7.27707-13.3823-2.53987
1580000000675-40.6331-40.6331-3.69392-18.2704-0.278027-7.71405-18.2704-3.38609
1590000002894-40.5738-34.5738-4.5082-19.5059-0.321739-8.09093-16.6214-4.05738
160296-40.5433-38.5433-3.68576-18.2301-0.256396-7.4975-17.3308-2.89595
1610000001562-40.5078-36.5078-3.68252-18.2141-0.259303-7.52133-16.4155-3.37565
1620000003249-40.487-34.487-3.68064-18.2048-0.26611-7.58399-15.5069-3.37392
1630000005814-40.4681-36.4681-3.67892-18.1962-0.262364-7.54588-16.3977-3.37234
1640000003445-40.4668-40.4668-5.78097-21.1544-0.420802-8.83267-21.1544-5.78097
1650000003249-40.4656-34.4656-3.67869-18.1951-0.265969-7.57998-15.4973-3.37213
1662505-40.4376-40.4376-5.0547-20.2188-0.380912-8.54015-20.2188-5.0547
1670000001716-40.4168-34.4168-5.77383-21.1282-0.395739-8.64657-17.9917-5.0521
1680000000121-40.4114-28.4114-3.67376-18.1707-0.258616-7.50276-12.775-3.36761
169319-40.3806-32.3806-5.76865-21.1093-0.353595-8.32307-16.9272-5.76865
1700000002045-40.3517-38.3517-5.76452-21.0942-0.4155-8.77872-20.0486-5.04396
1710000006837-40.3136-40.3136-5.0392-20.1568-0.387094-8.56853-20.1568-5.0392
1720000002412-40.306-40.306-4.0306-18.7084-0.295872-7.83335-18.7084-4.0306
1730000002412-40.3009-40.3009-4.03009-18.706-0.295834-7.83235-18.706-4.03009
1740000002412-40.2914-40.2914-4.02914-18.7016-0.295764-7.83051-18.7016-4.02914
1750000002412-40.2901-40.2901-4.02901-18.701-0.295755-7.83025-18.701-4.02901
1760000002412-40.2828-40.2828-4.02828-18.6976-0.295701-7.82884-18.6976-4.02828
177181-40.2706-40.2706-4.02706-18.6919-0.297992-7.84741-18.6919-3.35588
1785501-40.2497-40.2497-5.74996-21.0409-0.43686-8.91161-21.0409-5.74996
1790000002412-40.2457-40.2457-4.02457-18.6804-0.295429-7.82163-18.6804-4.02457
1800000001411-40.2449-36.2449-3.65862-18.0959-0.260917-7.50426-16.2973-3.35374
1810000006839-40.2353-40.2353-5.74789-21.0333-0.427353-8.84437-21.0333-5.74789
1820000000158-40.2136-34.2136-3.65578-18.0818-0.267787-7.56563-15.3839-3.35113
1830000001224-40.2027-40.2027-4.46696-19.3274-0.323646-8.05737-19.3274-4.46696
1840000002412-40.1861-40.1861-4.01861-18.6527-0.294991-7.81004-18.6527-4.01861
1852722-40.1819-32.1819-3.34849-17.5511-0.243188-7.32264-14.0567-2.87014
186319-40.1436-32.1436-5.73479-20.9854-0.35152-8.27422-16.8033-5.73479
1870000001361-40.1337-30.1337-4.4593-19.2943-0.303781-7.88-14.4868-4.01337
1880000001707-40.104-32.104-3.64582-18.0325-0.265231-7.52777-14.4354-3.08492
1890000000158-40.0792-34.0792-3.64357-18.0214-0.266893-7.54036-15.3235-3.33994
1900000002849-40.0559-28.0559-3.08123-17.0354-0.208445-6.94131-11.9319-2.35623
1910000002849-40.0558-28.0558-3.08121-17.0353-0.208444-6.94128-11.9318-2.35622
1920000001160-40.0011-26.0011-4.44457-19.2305-0.307172-7.89179-12.5-4.00011
193181-39.9815-39.9815-3.99815-18.5578-0.295853-7.79109-18.5578-3.33179
194181-39.981-39.981-3.9981-18.5575-0.295849-7.79098-18.5575-3.33175
1956258-39.9609-29.9609-3.63281-17.9682-0.259076-7.4513-13.4717-3.33007
196181-39.9478-39.9478-3.99478-18.5421-0.295603-7.78451-18.5421-3.07291
197181-39.9342-39.9342-3.99342-18.5358-0.295502-7.78186-18.5358-3.07186
1980000000067-39.9203-33.9203-3.62912-17.95-0.262385-7.47784-15.2521-3.32669
1990000002848-39.9194-37.9194-4.43549-19.1912-0.329542-8.06788-18.2297-3.99194
200297-39.9142-29.9142-4.43491-19.1887-0.306561-7.87512-14.3812-4.43491

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 :