Protein sequence
Chain A:
QQFINNLQVAFIKVDNVVASFDPDQKPIVDKNDRDNRQAFDGISQLREEXSNKAIKNPTKKNQXFSDFIDKSNDLINKDNLIDVESSTKSFQKFGDQRXQIFTSWVSHQKDPSKINTRSIRNFMENIIQPPIPDDKEKAEFLKSAKQSFAGIIIGNQIRTDQKFMGVFDESLKERQEAEKNGGPTGGDWLDIFLSFIF

Chain E:
GPNIQKLLXQRTTIAAMETI

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
15278-57.6309-47.6309-4.80257-25.1726-0.346819-10.4826-20.8047-4.11649
20000000525-56.8581-48.8581-4.73817-24.8351-0.344115-10.3617-21.3407-4.3737
30000000525-56.806-48.806-4.73383-24.8123-0.343799-10.3522-21.318-4.36969
43058-56.7262-54.7262-5.15693-25.5066-0.36777-10.5775-24.6073-4.72719
50000001707-56.011-48.011-5.09191-25.185-0.370434-10.5136-21.5879-4.00079
60000001707-55.8935-47.8935-5.08123-25.1322-0.369656-10.4916-21.535-3.99239
76258-55.1919-45.1919-5.01744-24.8167-0.357822-10.2914-20.3203-4.59932
80000000507-54.9845-46.9845-4.9986-24.7235-0.363645-10.3209-21.1263-3.92747
96258-54.1395-44.1395-4.92178-24.3435-0.350999-10.0951-19.8471-4.51163
100000000507-54.053-46.053-4.91391-24.3046-0.357484-10.1461-20.7075-4.15792
110000001486-52.9899-44.9899-4.41583-23.1455-0.320704-9.65674-19.6512-4.07615
120000000121-52.8821-40.8821-4.80747-23.7782-0.338424-9.81808-18.3824-4.40685
13297-52.778-42.778-5.86422-25.373-0.405361-10.4132-20.5655-5.86422
140000001486-52.7373-44.7373-4.39477-23.0351-0.319175-9.6107-19.5408-4.05672
156347-52.1657-36.1657-4.74234-23.456-0.333929-9.68594-16.2617-4.34715
166450-52.0954-40.0954-5.78838-25.0449-0.406335-10.3314-19.2759-5.20954
176913-52.0385-48.0385-5.78205-25.0175-0.402905-10.2948-23.0945-4.73077
18365-52.0371-42.0371-7.43387-27.2028-0.504616-11.0967-21.9752-5.7819
190000000126-51.6984-39.6984-5.74427-24.854-0.396996-10.1995-19.085-5.16984
206341-51.6901-35.6901-5.16901-23.9924-0.358337-9.85603-16.5659-4.6991
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226449-51.192-39.192-5.688-24.6106-0.399289-10.1523-18.8416-5.1192
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280000002085-50.5785-38.5785-4.59805-22.7423-0.323682-9.39039-17.3466-4.59805
290000000477-50.4897-40.4897-4.58997-22.7024-0.327337-9.41456-18.206-4.20748
300000005814-50.2691-46.2691-4.56991-22.6032-0.325906-9.37342-20.8046-4.18909
311429-50.1224-44.1224-5.01224-23.2648-0.373574-9.7907-20.4798-4.55658
320000000084-49.8228-49.8228-4.98228-23.1257-0.365731-9.68291-23.1257-4.98228
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360000003517-49.5352-37.5352-4.95352-22.9922-0.348266-9.48957-17.4223-4.95352
370000000084-49.5217-49.5217-4.95217-22.9859-0.363521-9.62439-22.9859-4.95217
388245-49.4977-45.4977-4.49979-22.2564-0.320906-9.22959-20.4578-4.12481
398245-49.4498-45.4498-4.49544-22.2348-0.320595-9.22066-20.4363-4.12082
406097-49.4441-41.4441-4.94441-22.9499-0.362951-9.60932-19.2367-4.94441
412722-49.3959-41.3959-4.11632-21.5756-0.298952-9.00177-18.0813-3.79968
420000003739-49.3232-47.3232-4.48393-22.1779-0.324009-9.23748-21.2786-4.48393
430000005613-49.2853-39.2853-6.16067-24.6427-0.424149-10.0999-19.6427-5.47615
448245-49.2689-45.2689-4.47899-22.1535-0.319422-9.18692-20.3549-4.10574
450000000151-49.1097-43.1097-4.91097-22.7947-0.355563-9.50058-20.0097-4.09247
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508246-48.8326-44.8326-4.43933-21.9573-0.316593-9.10557-20.1587-4.43933
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541861-48.6308-46.6308-4.86308-22.5724-0.362343-9.49833-21.6441-4.86308
551861-48.5714-46.5714-4.85714-22.5448-0.361901-9.48673-21.6165-4.85714
561861-48.5695-46.5695-4.85695-22.544-0.361887-9.48637-21.6157-4.85695
570000001741-48.5407-36.5407-3.46719-20.1402-0.244893-8.32523-15.1612-3.03379
586097-48.5236-40.5236-4.85236-22.5227-0.356194-9.43042-18.8094-4.85236
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601483-48.3156-34.3156-3.45112-20.0468-0.243654-8.28546-14.238-3.45112
610000000640-48.3034-40.3034-6.90048-25.251-0.472765-10.3324-21.0689-6.03792
620000006835-48.1095-48.1095-4.81095-22.3304-0.353154-9.34993-22.3304-4.81095
636443-48.0947-38.0947-6.01184-24.0473-0.421056-9.91238-19.0473-6.01184
647440-48.0854-44.0854-4.00711-21.0032-0.296494-8.81753-19.256-4.00711
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670000002176-47.9864-47.9864-4.79864-22.2733-0.35225-9.32601-22.2733-4.79864
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1735472-43.2265-41.2265-8.64529-25.279-0.583526-10.2925-24.1094-8.64529
1740000000666-43.1819-33.1819-3.08442-17.9168-0.222333-7.45651-13.7676-3.08442
1756695-43.1518-19.1518-2.87678-17.4972-0.205104-7.25533-7.76566-2.87678
1760000003391-43.1413-39.1413-3.92194-19.3982-0.287203-8.11569-17.5997-3.92194
1770000001209-42.9871-34.9871-3.90792-19.3289-0.282386-8.05082-15.7318-3.90792
1782284-42.9693-38.9693-8.59386-25.1286-0.476483-9.58197-22.7894-8.59386
1790000000874-42.8163-26.8163-2.67602-16.9917-0.192556-7.06738-10.6421-2.67602
1800000001394-42.623-42.623-4.2623-19.7838-0.308317-8.24319-19.7838-4.2623
1815479-42.5855-38.5855-8.5171-24.9041-0.483026-9.56822-22.5649-8.5171
1828248-42.5848-38.5848-3.87135-19.148-0.276087-7.94058-17.3494-3.87135
1830000001394-42.493-42.493-4.2493-19.7235-0.307377-8.21805-19.7235-4.2493
1848250-42.4743-42.4743-4.24743-19.7148-0.311789-8.25476-19.7148-4.24743
1855479-42.3989-38.3989-8.47977-24.795-0.480909-9.52629-22.4558-8.47977
1860000001394-42.2745-42.2745-4.22745-19.6221-0.305797-8.1758-19.6221-4.22745
1878248-42.2656-38.2656-3.84233-19.0045-0.274018-7.88105-17.2059-3.84233
1883310-42.1796-30.1796-3.01283-17.5009-0.214895-7.2579-12.5219-3.01283
1890000002191-42.1482-40.1482-2.80988-17.0903-0.206263-7.15583-16.2793-2.80988
1900000003871-42.1474-40.1474-3.83158-18.9513-0.273252-7.85901-18.052-3.83158
1919108-42.1428-34.1428-2.80952-17.0881-0.206237-7.15492-13.8442-2.80952
1928248-42.1236-38.1236-3.82942-18.9406-0.273097-7.85458-17.1421-3.82942
1932971-42.1216-34.1216-3.51013-18.3983-0.256532-7.6922-14.904-3.51013
1941175-42.1007-40.1007-3.82733-18.9303-0.272949-7.8503-18.031-3.82733
1950000001677-41.9753-41.9753-4.19753-19.4832-0.308125-8.15777-19.4832-4.19753
1966715-41.9588-37.9588-3.81443-18.8665-0.275631-7.85823-17.068-3.81443
1970000001734-41.8738-41.8738-3.80671-18.8283-0.286536-7.94978-18.8283-3.80671
1980000002780-41.8562-39.8562-3.48802-18.2824-0.258152-7.67595-17.4088-3.21971
1990000001831-41.5913-39.5913-3.78103-18.7013-0.269646-7.75533-17.802-3.46594
2000000000158-41.5846-35.5846-3.78042-18.6983-0.276917-7.82356-16.0004-3.78042

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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