Protein sequence
Chain A:
DLSAASHRIPLSDGNSIPIIGLGTXSEPKSTPKGACATSVKVAIDTGXRHIDGAXIXQNEHEVGEAIREKIAEGKVRREDIFXCGKLWATNHVPEMVRPTLERTLRVLQLDXVDLXIIEVPMAFKPGDEIXPRDENGKWLXHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPXFTQPKLLKFCQQHDIVITAXSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRXNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEXPFHDEXDLSAASHRIPLSDGNSIPIIGLGTXSEPKSTPKGACATSVKVAIDTGXRHIDGAXIXQNEHEVGEAIREKIAEGKVRREDIFXCGKLWATNHVPEMVRPTLERTLRVLQLDXVDLXIIEVPMAFKPGDEIXPRDENGKWLXHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPXFTQPKLLKFCQQHDIVITAXSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRXNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEXPFHDEX

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.-139.213-107.213-2.90026-38.3059-0.188026-15.3884-29.5007-2.90026
17889-112.445-82.4453-3.74818-36.1883-0.27379-15.1275-26.5334-3.74818
27889-109.953-79.9531-3.6651-35.3862-0.267721-14.7922-25.7313-3.6651
30000000314-105.072-89.0718-3.18399-32.7578-0.229211-13.6271-27.7696-3.09035
40000002206-102.351-78.3508-2.69344-30.4436-0.191504-12.6121-23.305-2.62438
57862-97.4064-85.4064-3.24688-31.3483-0.236037-13.0833-27.4863-3.14214
60000000511-96.6871-80.6871-3.33404-31.4704-0.24031-13.0969-26.2626-2.92991
76685-91.0885-69.0885-2.11834-26.0001-0.152392-10.8134-19.7204-2.11834
80000001933-89.7161-81.7161-4.07801-32.0182-0.298757-13.3974-29.1631-4.07801
92679-89.29-71.29-2.23225-26.1085-0.1604-10.8543-20.8453-2.1778
100000000528-88.3294-82.3294-4.64892-33.102-0.344762-13.9073-30.8535-4.01497
110000003446-87.2377-77.2377-3.3553-29.4474-0.243425-12.2817-26.0718-3.23103
120000001492-86.1219-82.1219-4.53273-32.2747-0.341407-13.6301-30.7757-4.30609
130000003323-85.9215-79.9215-3.90552-30.6639-0.290015-12.8887-28.5226-3.90552
140000002884-83.7029-77.7029-3.98585-30.339-0.29442-12.7296-28.1642-3.98585
150000000735-83.2597-79.2597-4.38209-31.2021-0.327498-13.1429-29.7031-4.38209
165267-82.9874-82.9874-3.45781-28.7701-0.260737-12.1546-28.7701-3.31949
175267-82.9775-82.9775-3.4574-28.7667-0.260706-12.1532-28.7667-3.3191
180000007380-82.3897-76.3897-2.49666-25.6863-0.180409-10.6988-23.8157-2.42323
196366-82.3425-76.3425-4.11713-30.3352-0.307003-12.7682-28.1248-4.11713
200000002463-81.0418-71.0418-3.68372-28.9224-0.269947-12.1032-25.3536-3.11699
210000001010-80.7682-74.7682-3.67128-28.8248-0.26896-12.0612-26.6835-3.51166
220000001279-79.5347-73.5347-4.4186-30.3482-0.328357-12.7591-28.0587-4.4186
230000000180-79.1656-77.1656-4.39809-30.2073-0.332308-12.7704-29.4442-4.39809
240000000299-78.0702-72.0702-2.36576-24.3396-0.17095-10.1379-22.469-2.36576
251290-75.0574-71.0574-4.41514-29.1906-0.314894-12.1055-27.635-4.16985
265070-74.6823-72.6823-2.2631-23.2834-0.164257-9.71224-22.6599-2.2631
273851-73.8011-71.8011-4.61257-29.288-0.331903-12.1818-28.4943-4.61257
284987-73.4193-63.4193-2.0977-22.4451-0.150861-9.33397-19.388-2.03943
290000002026-72.4336-66.4336-2.19496-22.5823-0.158608-9.40593-20.7117-2.19496
3020110407160406f_ddd-71.9835-51.9835-1.56486-20.09-0.113399-8.37578-14.5082-1.56486
3120110407235928f_ddd-70.528-64.528-2.13721-21.9882-0.154435-9.15847-20.1176-2.07435
328241-69.3332-63.3332-5.77776-30.284-0.402492-12.4608-27.6633-4.95237
334988-67.1582-41.1582-1.4289-18.6094-0.100714-7.6871-11.4049-1.39913
340000006590-67.0984-61.0984-2.03329-20.919-0.146925-8.71312-19.0484-2.03329
351486-66.3182-52.3182-5.52651-28.9671-0.378541-11.852-22.8521-4.42121
364990-66.171-46.171-1.47047-18.6036-0.104235-7.69928-12.9807-1.37856
374989-65.4128-41.4128-1.42202-18.2562-0.100508-7.54817-11.558-1.39176
380000005588-61.5417-57.5417-7.69271-30.7708-0.558921-12.8399-28.7708-6.15417
39296-54.9131-52.9131-4.9921-24.6914-0.34727-10.1548-23.7921-4.57609
400000002602-48.2347-34.2347-0.817537-12.3901-0.0592638-5.16618-8.79392-0.846223
410000001703-46.0193-36.0193-0.821773-12.0285-0.0596979-5.01895-9.41469-0.836715
420000001962-41.4875-33.4875-0.740847-10.8439-0.053819-4.5247-8.75292-0.782782
430000000906-36.6032-24.6032-0.642162-9.51104-0.0465175-3.96477-6.39294-0.63109
440000003112-36.3444-26.3444-0.649007-9.49966-0.0471472-3.96379-6.88587-0.637621
450000001887-23.7485-13.7485-0.41664-6.17083-0.0302568-2.57453-3.57242-0.43179
4600000034053.9102311.91020.06627511.004430.004822150.4193233.05940.0662751
47000000265812.885526.88550.2147593.291440.01556371.372276.867550.234283
48000000112614.304226.30420.2424443.674340.01759551.532656.75680.242444

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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