Protein sequence
Chain A:
MRCIGISNRDFVEGVSGGSWVDIVLEHGSCVTTMAKNKPTLDFELIKTEAKQPATLRKXCIEAKLTNTTTESRCPTQGEPTLNEEQDKRFVCKHSMVDRGWGNGCGLFGKGGIVTCAMFTCKKNMEGKIVQPENLEXTVVITPHSGEEHAVGNDTGKHGKEVKITPQSSITEAELTGXGTVTMECSPRTGLDFNEMVLLQMKDKAWLVHRQWFLDLPLPWLPGADTQGSNWIQKETLVTFKNPHAKKQDVVVLGSQEGAMHTALTGATEIQMSSGNLLFTGHLKCRLRMDKLQLKGMSXSMCTGKFKVVKEIAETQHGTIVIRVQXEGDGSPCKIPFEIMDLEKRHVLGRLITVNPIVTEKDSPVNIEAEPPFGDSXIIIGVEPGQLKLNWFKKGSSIGG

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
1500-102.13-36.1298-2.26955-28.7132-0.15935-11.8455-10.1577-2.17298
23578-99.8765-49.8765-3.12114-31.4591-0.223572-13.0652-15.7101-3.02656
30000002107-95.8459-77.8459-2.99518-30.1896-0.216647-12.5786-24.5199-2.73845
4543-94.787-68.787-2.63297-28.7066-0.188647-11.9229-20.8324-2.63297
50000000888-94.5786-64.5786-2.25187-27.2088-0.159087-11.2479-18.5783-2.05606
6510-93.4413-33.4413-2.22479-26.8817-0.156027-11.0856-9.62057-2.17305
73410-93.0376-69.0376-3.20819-30.2826-0.223433-12.4591-22.4709-2.81932
8505-92.9789-36.9789-2.11316-26.337-0.149268-10.8871-10.4746-2.02128
90000002148-92.8577-62.8577-2.15948-26.505-0.152088-10.9457-17.9419-1.9757
10416-92.7544-58.7544-3.71018-31.7216-0.266147-13.1805-20.0937-3.43535
11548-92.4959-64.4959-2.256-26.8243-0.159886-11.1007-18.7041-2.10218
128075-92.1934-88.1934-2.71157-28.4582-0.196685-11.8684-27.2234-2.71157
130000003121-92.1884-76.1884-3.68754-31.528-0.271572-13.2154-26.0561-3.41439
14585-92.0999-58.0999-3.17586-29.9773-0.226544-12.4324-18.9108-3.17586
150000002251-91.8463-69.8463-3.28023-30.2465-0.234093-12.546-23.0016-2.96278
163483-91.8189-53.8189-3.67276-31.4016-0.260481-12.9981-18.4058-3.5315
17504-91.511-31.511-2.17883-26.3263-0.15332-10.8688-9.06524-2.03358
180000002254-91.3674-53.3674-2.28419-26.716-0.168296-11.2-15.6047-2.28419
19333-91.3367-67.3367-2.34197-26.9334-0.169604-11.2264-19.8563-2.17468
20581-90.5973-50.5973-1.84892-24.758-0.130041-10.2197-13.827-1.84892
21546-89.698-59.698-2.24245-26.2279-0.158903-10.8534-17.4558-2.086
220000002866-89.6518-75.6518-3.58607-30.6605-0.265678-12.8773-25.8726-3.58607
230000000571-89.6096-49.6096-2.03658-25.3827-0.143472-10.4832-14.0523-1.94804
246690-89.3605-45.3605-3.57442-30.5608-0.253386-12.6481-15.5131-3.57442
253420-89.2993-63.2993-3.30738-29.7664-0.22816-12.208-21.0998-2.7906
260000007397-88.8762-38.8762-3.17415-29.2684-0.224052-12.096-12.8026-3.17415
270000003154-88.7007-48.7007-2.21752-25.9363-0.16278-10.8597-14.2402-2.21752
28540-88.6348-60.6348-2.11035-25.4989-0.153213-10.6374-17.4437-2.01443
290000001998-88.049-54.049-2.20122-25.7457-0.155426-10.6412-15.804-2.0964
30561-87.4745-49.4745-3.97611-31.2182-0.279901-12.8901-17.6566-3.97611
31506-87.4278-31.4278-1.987-24.7646-0.140357-10.2371-8.90218-2.0332
32562-87.2265-57.2265-3.96484-31.1297-0.2865-12.966-20.4232-3.96484
336606-87.1597-57.1597-2.07523-25.0745-0.146608-10.3656-16.444-1.85446
34544-87.0215-71.0215-2.90072-28.0061-0.209001-11.6538-22.8568-2.80715
35394-86.8141-56.8141-2.71294-27.3447-0.189788-11.2672-17.8953-2.4804
36184-86.2663-60.2663-2.87554-27.7631-0.175628-10.9335-19.3955-2.46475
3795-85.9887-59.9887-3.73864-30.2365-0.273494-12.6457-21.0941-3.58286
38346-85.9796-59.9796-2.32377-25.8025-0.164491-10.6736-17.9999-2.20461
39545-85.5088-65.5088-2.75835-27.2201-0.197768-11.3082-20.8535-2.59117
40541-85.4898-65.4898-2.75774-27.2141-0.197724-11.3057-20.8475-2.5906
41542-85.4495-65.4495-2.6703-26.9149-0.191439-11.1811-20.6153-2.51322
420000002242-85.4172-47.4172-3.8826-30.4839-0.275018-12.613-16.9224-3.8826
431930-85.4171-59.4171-2.08334-24.7714-0.14808-10.2611-17.2312-2.08334
440000001210-84.972-78.972-2.57491-26.4914-0.185245-11.0179-24.6208-2.49918
45347-84.8346-58.8346-2.29283-25.4589-0.162301-10.5315-17.6563-2.17525
460000004160-84.8285-70.8285-4.46466-31.79-0.325915-13.2861-26.5434-4.03945
4782-84.7984-42.7984-1.80422-23.4975-0.127208-9.70725-11.8594-1.73058
4877-84.7388-70.7388-3.25919-28.6039-0.232475-11.8626-23.8781-3.02639
492358-84.6806-72.6806-3.84912-30.221-0.278329-12.5905-25.9385-3.38722
500000005370-84.5243-66.5243-2.3479-25.5985-0.173008-10.7319-20.1471-2.28444
510000004252-84.4806-44.4806-3.67307-29.7062-0.25871-12.268-15.6409-3.52002
52173-84.4217-44.4217-1.91867-23.9131-0.135166-9.87624-12.5828-1.83525
53582-84.2351-56.2351-2.21671-25.0552-0.157584-10.3792-16.7268-2.10588
540000007081-84.1899-54.1899-2.80633-27.0948-0.201246-11.2568-17.4399-2.55121
55551-84.1624-56.1624-2.63007-26.5095-0.182793-10.8993-17.69-2.33784
56582-83.9911-55.9911-2.21029-24.9827-0.157127-10.3492-16.6542-2.09978
5729-83.974-55.974-1.99938-24.1581-0.14172-9.99786-16.1029-1.95288
580000005543-83.853-65.853-2.7951-26.9864-0.208303-11.3565-21.1934-2.62041
590000000489-83.8253-61.8253-2.99376-27.6051-0.21473-11.4696-20.3601-2.70404
60390-83.3653-53.3653-2.19382-24.7965-0.155969-10.2723-15.8732-2.0333
615016-83.3508-73.3508-3.96909-30.2113-0.291202-12.6475-26.5867-3.62395
620000006463-83.333-69.333-2.77777-26.819-0.201934-11.193-22.3134-2.77777
6337-83.3191-55.3191-2.03217-24.1629-0.143513-9.98757-16.0428-1.98379
6498-83.2991-61.2991-2.97497-27.4318-0.207012-11.283-20.1868-2.77664
65328-83.2189-63.2189-2.68448-26.4912-0.192472-11.0053-20.1246-2.44762
660000005391-83.2026-53.2026-2.60008-26.2072-0.179921-10.7593-16.7578-2.37722
675787-83.1411-49.1411-3.9591-30.1353-0.278535-12.4405-17.8117-3.9591
68460-83.0556-69.0556-3.07613-27.6852-0.221851-11.5239-23.0185-2.86399
690000005539-83.0362-69.0362-4.15181-30.5908-0.311787-12.9062-25.4332-3.95411
701886-82.9024-64.9024-2.76341-26.6805-0.199108-11.1022-20.8875-2.5907
710000001192-82.8502-68.8502-2.95894-27.284-0.21777-11.4339-22.6735-2.95894
7287-82.787-58.787-2.5871-26.0763-0.181395-10.7527-18.5168-2.36534
732845-82.5991-72.5991-3.93329-29.9389-0.286558-12.5041-26.3143-3.59126
741924-82.5803-50.5803-4.34633-30.9475-0.305353-12.7698-18.9553-4.12901
75354-82.5677-68.5677-2.42846-25.4869-0.176166-10.6295-21.1654-2.42846
767917-82.5465-50.5465-3.93079-29.9198-0.28033-12.4076-18.3211-3.75211
770000002695-82.4959-62.4959-3.05541-27.4986-0.223949-11.5081-20.832-2.94628
78353-82.3311-66.3311-2.4215-25.4139-0.174908-10.5839-20.475-2.28697
797612-82.3309-60.3309-2.49488-25.668-0.178069-10.6473-18.8091-2.22516
800000001612-82.2043-62.2043-2.56888-25.8927-0.18334-10.7403-19.5931-2.49104
810000003765-82.1854-46.1854-3.91359-29.7889-0.277128-12.3241-16.7404-3.91359
8290-82.1849-78.1849-3.73568-29.3304-0.271806-12.2447-27.9028-3.73568
830000000406-82.0134-52.0134-2.56292-25.8326-0.179293-10.6442-16.3832-2.34324
84331-81.9469-55.9469-2.1012-24.1645-0.151612-10.06-16.4976-1.9987
8578-81.7897-57.7897-1.85886-23.1676-0.133707-9.63496-16.3694-1.90209
867903-81.7776-47.7776-4.08888-30.1271-0.287476-12.4344-17.6014-3.89417
870000007030-81.751-47.751-1.99393-23.7082-0.144309-9.88008-13.848-1.90119
882727-81.7265-69.7265-3.89174-29.6226-0.281561-12.3433-25.2731-3.55333
893015-81.6042-69.6042-2.55013-25.7037-0.185159-10.7232-21.924-2.55013
900000005530-81.5269-67.5269-3.88223-29.5503-0.290848-12.4573-24.4758-3.54465
91221-81.4497-67.4497-3.70226-29.068-0.265766-12.0807-24.0717-3.54129
92300-81.3284-57.3284-2.39201-25.1044-0.170002-10.3987-17.6961-2.19807
93325-81.2342-69.2342-4.06171-29.9269-0.309659-12.6898-25.5061-4.06171
940000005536-81.209-61.209-3.69132-28.9821-0.27039-12.1264-21.8444-3.38371
950000004722-81.1889-69.1889-3.24756-27.7662-0.238538-11.6283-23.6623-2.8996
960000005541-81.1251-65.1251-3.8631-29.4046-0.287348-12.3663-23.6053-3.52718
97530-81.07-65.07-2.70233-26.0907-0.195654-10.8743-20.9415-2.38441
987479-81.035-53.035-2.25097-24.5417-0.164565-10.2619-16.0618-2.25097
990000003720-81.0163-63.0163-3.11601-27.3473-0.224801-11.3845-21.2714-3.0006
100250-80.9101-58.9101-2.37971-24.9752-0.168345-10.3292-18.1843-2.2475
1010000007047-80.8548-48.8548-2.0732-23.8425-0.150163-9.9386-14.4063-1.97207
102341-80.6502-76.6502-3.10193-27.2237-0.232813-11.4835-25.8735-3.10193
103197-80.5843-62.5843-1.5497-21.5898-0.115148-9.07652-16.7673-1.52046
104291-80.5807-64.5807-2.98447-26.8602-0.217559-11.2205-21.5269-2.87788
1050000005599-80.1811-72.1811-4.00905-29.539-0.296668-12.4014-26.5917-3.64459
106343-80.1744-64.1744-4.00872-29.5365-0.282942-12.2065-23.642-3.64429
1073449-80.0961-50.0961-3.08062-27.0367-0.21452-11.1232-16.9101-2.86058
1080000003496-80.0227-60.0227-2.85795-26.3528-0.197899-10.8216-19.7665-2.66742
1091793-79.8988-47.8988-1.90235-22.9857-0.134167-9.49675-13.7798-1.73693
1100000007063-79.8857-39.8857-1.94843-23.1672-0.142464-9.68755-11.567-1.94843
11169-79.767-67.767-3.06796-26.9256-0.220052-11.1873-22.875-2.95433
1124652-79.7635-53.7635-1.94545-23.1318-0.137877-9.57268-15.5917-1.89913
1130000001912-79.7038-57.7038-4.19494-29.8695-0.306127-12.4821-21.6249-3.98519
114359-79.678-63.678-3.31992-27.6228-0.239749-11.503-22.0759-3.06454
1157875-79.6563-79.6563-3.62074-28.428-0.267819-11.9333-28.428-3.62074
116345-79.6459-39.6459-1.56168-21.477-0.109616-8.85931-10.6907-1.50275
1170000001122-79.6006-65.6006-3.98003-29.3251-0.292385-12.2818-24.1675-3.61821
1187941-79.5626-63.5626-2.21007-24.0958-0.159598-10.0342-19.2502-2.21007
1195001-79.4896-69.4896-4.9681-31.5455-0.37101-13.2842-27.577-4.41609
1201947-79.4013-55.4013-2.94079-26.4671-0.203418-10.8646-18.4671-2.64671
1210000006660-79.3056-57.3056-3.05021-26.7698-0.210651-10.9831-19.3437-2.83234
122185-79.2227-71.2227-3.16891-27.0938-0.236205-11.4024-24.3578-3.16891
123132-79.1642-59.1642-3.29851-27.4447-0.231884-11.3269-20.5111-3.04478
124205-79.1488-63.1488-3.29787-27.4394-0.232601-11.337-21.8925-2.93144
125219-79.1267-57.1267-2.26076-24.1899-0.162001-10.0474-17.4642-2.13856
1262835-79.0645-69.0645-2.72636-25.7345-0.19934-10.761-22.4796-2.63548
1270000005527-79.0185-65.0185-3.95093-29.1107-0.296701-12.2817-23.953-3.59175
1283419-78.8873-50.8873-3.15549-26.9791-0.219529-11.0961-17.4032-2.8174
1292948-78.8811-46.8811-3.94406-29.06-0.277294-11.9939-17.2711-3.94406
130478-78.8591-76.8591-3.2858-27.3389-0.251665-11.6103-26.6456-3.2858
1317984-78.8229-62.8229-3.94115-29.0386-0.278172-12.0007-23.1442-3.58286
1320000005366-78.7515-56.7515-2.91672-26.2505-0.202735-10.7932-18.9172-2.62505
133552-78.5985-56.5985-4.62344-30.5678-0.338212-12.7842-22.0118-4.62344
1343012-78.5419-68.5419-2.53361-25.0024-0.184068-10.4326-21.8191-2.53361
13537-78.3549-50.3549-1.91109-22.7233-0.134962-9.39251-14.6032-1.86559
136519-78.2612-58.2612-2.89856-26.0871-0.206817-10.82-19.4204-2.79504
137355-78.1554-68.1554-2.69501-25.4386-0.195065-10.6015-22.1837-2.60518
1380000000344-78.1357-58.1357-2.44174-24.6112-0.175037-10.2237-18.3116-2.44174
139658-78.1194-64.1194-4.11155-29.2757-0.297831-12.2038-24.0291-4.11155
1401900-78.095-72.095-3.1238-26.7081-0.23217-11.2292-24.6561-3.00365
1410000000643-78.0934-72.0934-4.11018-29.266-0.307176-12.3274-27.0174-3.71873
1420000005398-78.0779-38.0779-1.73506-21.9511-0.122263-9.06673-10.7054-1.66123
1432965-78.0679-66.0679-2.78814-25.7091-0.202024-10.7181-21.7573-2.78814
144616-78-62-2.88889-26-0.210591-10.8612-20.6667-2.88889
1450000002567-77.8927-65.8927-3.54058-27.7986-0.257727-11.6069-23.516-2.99587
146420-77.8708-77.8708-4.32616-29.7133-0.321308-12.4898-29.7133-4.32616
147141-77.8123-51.8123-1.85267-22.3854-0.132155-9.28381-14.9056-1.85267
1480000001517-77.8023-55.8023-3.24176-26.9726-0.227269-11.1218-19.3456-2.88157
149653-77.7605-73.7605-2.99079-26.2483-0.219449-10.9888-24.8981-2.99079
1501816-77.7453-67.7453-2.50791-24.7488-0.182201-10.3268-21.5655-2.50791
1510000005184-77.7126-53.7126-2.28567-23.9882-0.162458-9.93669-16.58-2.22036
1520000002591-77.7082-77.7082-3.23784-26.9399-0.242602-11.3573-26.9399-3.23784
153553-77.6983-69.6983-3.88492-28.6243-0.286342-12.0015-25.6771-3.88492
154462-77.6668-59.6668-2.87655-25.8889-0.206346-10.7569-19.8889-2.77381
1551914-77.6552-69.6552-2.98674-26.2127-0.220432-10.9953-23.5123-2.98674
15620110408215339f_ddd-77.6472-63.6472-3.2353-26.9188-0.235064-11.2326-22.0653-3.10589
1570000005383-77.6424-67.6424-2.58808-24.9876-0.191974-10.499-21.7693-2.50459
158580-77.6046-61.6046-2.87424-25.8682-0.208389-10.7866-20.5349-2.87424
159495-77.5764-69.5764-2.98371-26.1862-0.222039-11.0145-23.4857-2.98371
160547-77.4094-47.4094-1.80022-22.0955-0.127197-9.13457-13.5324-1.64701
1612317-77.3964-67.3964-2.86653-25.7988-0.210051-10.7958-22.4655-2.86653
1627993-77.3796-61.3796-3.09518-26.4634-0.215941-10.8942-20.9915-2.76356
163303-77.3339-73.3339-2.86422-25.778-0.209348-10.778-24.4446-2.86422
1640000003199-77.3171-69.3171-2.41616-24.3534-0.173874-10.1297-21.8335-2.41616
165474-77.2117-65.2117-3.86058-28.445-0.283566-11.9126-24.0242-3.50962
1666656-76.9796-60.9796-2.33272-23.9996-0.164316-9.91159-19.0114-2.26411
1670000000355-76.9517-58.9517-2.56506-24.7653-0.183944-10.289-18.9724-2.48231
1687678-76.891-72.891-2.95735-25.9548-0.216995-10.8659-24.6046-2.95735
1690000002319-76.8799-62.8799-2.74571-25.3178-0.202077-10.61-20.7074-2.74571
170211-76.865-56.865-4.04552-28.8056-0.287576-11.9326-21.3105-3.34195
1718003-76.8636-54.8636-2.8468-25.6212-0.2015-10.5984-18.2879-2.74513
172648-76.8348-72.8348-2.40109-24.2015-0.174337-10.0964-22.9415-2.40109
173477-76.7673-76.7673-3.33771-26.994-0.254753-11.4505-26.994-3.33771
1740000006858-76.7405-66.7405-2.4755-24.4289-0.179036-10.178-21.2456-2.39814
1756694-76.7306-48.7306-4.51356-29.8414-0.316559-12.3064-18.9519-4.26281
1760000004672-76.6504-52.6504-2.25442-23.6604-0.159551-9.78685-16.2521-2.07163
177623-76.6408-68.6408-3.83204-28.2347-0.281513-11.8251-25.2875-3.48367
1780000002226-76.5976-56.5976-2.55325-24.6514-0.181367-10.2093-18.2148-2.25287
1796030-76.546-58.546-2.46923-24.367-0.181192-10.2014-18.637-2.39206
180144-76.4942-66.4942-3.82471-28.1807-0.276832-11.7442-24.4967-3.64258
1815000-76.4618-62.4618-4.02431-28.6545-0.296063-12.0067-23.408-3.64104
182137-76.4537-60.4537-2.06632-22.9438-0.149695-9.56463-18.1422-2.06632
1838074-76.4152-76.4152-2.46501-24.3254-0.179934-10.1662-24.3254-2.46501
18420110407171758f_ddd-76.3922-54.3922-3.05569-26.1258-0.215612-10.7959-18.6019-2.72829
1853415-76.3819-46.3819-3.05528-26.1223-0.196136-10.4595-15.8624-2.82896
186656-76.3713-60.3713-3.81856-28.1354-0.272453-11.6695-22.241-3.63673
1870000002267-76.26-56.26-2.62966-24.8217-0.184045-10.2291-18.3119-2.46
188610-76.2546-64.2546-2.1787-23.3118-0.156041-9.68107-19.6433-2.0067
189191-76.2403-74.2403-3.04961-26.0738-0.22135-10.8763-25.3898-3.04961
1900000001847-76.2349-64.2349-3.0494-26.072-0.225318-10.9404-21.968-2.93211
1916616-76.1901-60.1901-2.93039-25.7182-0.211409-10.7063-20.3173-2.93039
192499-76.1662-64.1662-3.31157-26.7826-0.244651-11.238-22.563-3.31157
1930000007380-75.9725-69.9725-2.3022-23.6856-0.166357-9.86547-21.815-2.23449
1947933-75.9658-63.9658-2.53219-24.448-0.184082-10.2035-20.5861-2.45051
1950000007471-75.9501-67.9501-4.74688-30.1408-0.357857-12.7327-26.966-4.21945
1965804-75.8989-47.8989-4.2166-28.9608-0.295999-11.9469-18.2768-4.2166
1970000002917-75.8501-47.8501-4.46177-29.4989-0.31544-12.1977-18.6094-4.46177
198461-75.735-57.735-2.805-25.245-0.201213-10.4894-19.245-2.70482
1996154-75.6971-67.6971-3.78486-27.8871-0.278047-11.6795-24.9398-3.44078
2000000003818-75.6395-55.6395-2.80146-25.2132-0.195739-10.3847-18.5465-2.60826

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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