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.-79.4968-75.4968-2.94433-26.4989-0.213392-11.0482-25.1656-2.94433
17889-98.5804-68.5804-3.28601-31.7261-0.24003-13.2622-22.0712-3.28601
27889-96.543-66.543-3.2181-31.0704-0.23507-12.9881-21.4155-3.2181
30000006590-85.9927-79.9927-2.60584-26.8096-0.188298-11.1666-24.939-2.60584
47862-85.9672-73.9672-2.86557-27.6668-0.208317-11.5469-23.8048-2.86557
520110407235928f_ddd-85.9081-79.9081-2.60328-26.7832-0.188113-11.1557-24.9126-2.60328
60000007380-83.899-77.899-2.54239-26.1568-0.183713-10.8948-24.2862-2.54239
76685-82.6318-60.6318-1.92167-23.5862-0.138244-9.80949-17.3066-1.92167
85070-82.2698-80.2698-2.49302-25.6489-0.180945-10.699-25.0254-2.49302
90000000299-81.9767-75.9767-2.48414-25.5575-0.179504-10.6451-23.6869-2.48414
100000002026-81.1904-75.1904-2.46031-25.3124-0.177782-10.543-23.4418-2.38795
110000001933-79.2969-71.2969-3.6044-28.2997-0.264061-11.8415-25.4446-3.6044
120000000511-78.4043-62.4043-2.7036-25.5196-0.194869-10.6204-20.3118-2.61348
130000001492-77.686-73.686-4.08874-29.1133-0.307965-12.295-27.6143-4.08874
144987-76.4773-66.4773-2.18507-23.3799-0.157145-9.72274-20.3228-2.18507
150000003323-74.9699-68.9699-3.40772-26.7555-0.253049-11.2459-24.6142-3.40772
160000003446-74.1639-64.1639-2.85246-25.0343-0.206944-10.4411-21.6587-2.74681
170000002884-72.9393-66.9393-3.4733-26.4376-0.25656-11.0927-24.2628-3.4733
180000001010-71.9198-65.9198-3.26908-25.667-0.239495-10.7398-23.5257-3.26908
190000000314-71.7469-55.7469-2.17415-22.3683-0.156514-9.30508-17.38-2.17415
202679-71.7183-53.7183-1.79296-20.9706-0.128834-8.71827-15.7073-1.79296
210000000528-71.6503-65.6503-3.77107-26.8514-0.279661-11.2812-24.6029-3.77107
221290-71.5435-67.5435-4.20844-27.8241-0.300152-11.5388-26.2684-4.20844
230000002206-71.4576-47.4576-1.88046-21.2547-0.133701-8.8053-14.116-1.78644
246366-71.1946-65.1946-3.55973-26.2283-0.26544-11.0396-24.0179-3.55973
250000000735-70.9199-66.9199-3.73262-26.5777-0.27896-11.195-25.0786-3.73262
265267-70.8858-70.8858-2.95358-24.5747-0.222715-10.3822-24.5747-2.95358
275267-70.8745-70.8745-2.9531-24.5708-0.22268-10.3805-24.5708-2.9531
280000001279-70.0755-64.0755-3.89308-26.7388-0.289305-11.2416-24.4494-3.89308
290000000180-69.6624-67.6624-3.87013-26.5812-0.292417-11.2374-25.818-3.87013
303851-69.2029-67.2029-4.32518-27.4632-0.311223-11.4228-26.6695-4.07076
310000002463-63.0261-53.0261-2.86482-22.4929-0.209937-9.41261-18.9241-2.86482
328241-59.6074-53.6074-4.96728-26.0359-0.346032-10.7129-23.4152-4.58518
3320110407160406f_ddd-54.3271-34.3271-1.18102-15.1623-0.0855842-6.32134-9.58043-1.18102
341486-54.1232-40.1232-4.51027-23.6405-0.308933-9.67261-17.5254-3.86594
350000005588-52.8065-48.8065-6.60082-26.4033-0.479588-11.0175-24.4033-5.28065
36296-48.1579-46.1579-4.37799-21.6539-0.30455-8.90563-20.7546-4.01316
374990-27.6964-7.69635-0.615474-7.78667-0.0436284-3.22259-2.16378-0.589284
38498876.359102.3591.6246621.1590.1145128.7402428.36351.65998
390000001703101.655111.6551.8152626.57040.1318711.086629.18411.81526
404989105.027129.0272.283229.31220.16137612.119436.01042.2832
410000003112107.607117.6071.9215628.12620.13959211.735830.741.92156
420000000906117.023129.0232.0530430.40740.1487212.675733.52552.05304
430000002602128.176142.1762.1724832.92490.15748513.728336.52112.17248
440000001962165.264173.2642.9511443.19640.21438618.02445.28752.95114
450000001887165.298175.2982.8999742.95140.21059917.919745.54982.89997
460000001126190.327202.3273.2258848.88950.23411920.392951.9723.2815
470000002658198.985212.9853.3164250.82810.24034321.191354.40433.31642
480000003405350.856358.8565.946790.12480.4326837.624892.17986.04923

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 :