Protein sequence
Chain A:
KSKLPKPVQDLIKMIFDVESMKKAMVEXEIDLQKMPLGKLSKRQIQAAXSILSEVQQAVSQGSSDSQILDLSNRFXTLIPHDFGMKKPPLLNNADSVQAKAEMLDNLLDIEVAXSLLRGGSSSKDPIDVNXEKLKTDIKVVDRDSEEAEIIRKXVKNTHAAXDLEVIDIFKIEREGECQRXKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGXMFGKGIXFADMVSKSANXCHTSQGDPIGLILLGEVALGNMXELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLXNEXIVXDIAQVNLKXLLKLKFNFK

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
1527-28.1479-26.1479-1.87652-11.4134-0.144928-4.8605-10.6024-2.01056
20000002451-28.001-28.001-1.64711-10.8899-0.127148-4.6368-10.8899-1.64711
3233-27.801-27.801-1.5445-10.608-0.116652-4.48405-10.608-1.8534
40000001551-27.463-27.463-1.52572-10.4791-0.110576-4.36904-10.4791-1.71644
5174-27.3872-27.3872-2.48975-12.3145-0.186037-5.18678-12.3145-2.48975
67876-27.2993-27.2993-1.24088-9.74265-0.0924116-4.09898-9.74265-1.81995
70000003512-27.2642-27.2642-3.02936-13.1073-0.232737-5.57208-13.1073-3.02936
8458-27.1482-27.1482-1.93915-11.2641-0.145834-4.75459-11.2641-2.26235
97562-27.1109-27.1109-2.71109-12.5838-0.206682-5.33576-12.5838-2.71109
100000003927-27.0731-27.0731-1.04127-9.13861-0.0768314-3.83299-9.13861-2.25609
11604-27.0423-23.0423-1.69014-10.7317-0.123934-4.49185-9.14434-1.93159
12216-27.0083-23.0083-1.68802-10.7182-0.121463-4.45806-9.13084-2.70083
137645-26.8721-24.8721-1.11967-9.31605-0.0801221-3.86769-8.62269-2.98579
147877-26.8605-24.8605-1.16785-9.44506-0.0862428-3.96263-8.74179-1.91861
15420-26.8504-26.8504-1.49169-10.2454-0.110789-4.30659-10.2454-2.68504
167653-26.7624-18.7624-1.67265-10.6207-0.119343-4.40503-7.44587-1.9116
17661-26.7618-24.7618-2.23015-11.6893-0.15908-4.84784-10.8157-2.43289
180000002208-26.7215-18.7215-2.22679-11.6717-0.161723-4.86966-8.17738-2.22679
1920110411214430f_ddd-26.7102-24.7102-1.4839-10.1919-0.107568-4.24958-9.42871-2.9678
200000005278-26.6324-22.6324-1.47958-10.1622-0.108151-4.24897-8.63586-2.04864
210000004510-26.6309-20.6309-2.95899-12.8028-0.211175-5.31053-9.91829-2.95899
2223-26.6116-22.6116-0.739212-8.05942-0.0535855-3.36044-6.84801-1.90083
237469-26.6097-20.6097-2.66097-12.3511-0.19266-5.14783-9.5662-2.66097
240000000797-26.6091-26.6091-1.66307-10.5598-0.127803-4.48953-10.5598-1.66307
250000002780-26.6006-24.6006-2.21672-11.6189-0.164062-4.87825-10.7453-2.41824
260000001734-26.5799-26.5799-2.41636-11.9515-0.181882-5.04622-11.9515-2.65799
27829-26.5769-22.5769-2.95299-12.7768-0.217633-5.35687-10.8538-2.95299
28152-26.549-26.549-1.47495-10.1304-0.107794-4.23543-10.1304-2.41355
290000002494-26.543-4.543-0.884767-8.54233-0.059458-3.47299-1.46207-2.413
30185-26.5427-18.5427-1.06171-9.07749-0.0791381-3.82025-6.34153-1.76952
317502-26.5114-24.5114-1.47285-10.116-0.106767-4.21794-9.35284-1.76742
32206-26.4968-22.4968-1.15203-9.31716-0.0859136-3.92177-7.91062-1.76645
33706-26.4772-12.4772-0.945614-8.71938-0.069225-3.64756-4.10895-2.03671
34855-26.4724-16.4724-1.47069-10.1011-0.111102-4.27008-6.2854-3.30905
3549-26.4448-24.4448-2.93831-12.7133-0.220109-5.35927-11.7518-2.93831
36351-26.4432-20.4432-1.1018-9.16734-0.0798025-3.82133-7.08726-2.2036
370000002112-26.4316-26.4316-0.978948-8.81054-0.0725283-3.70042-8.81054-2.20263
386135-26.4106-22.4106-1.10044-9.15603-0.0811754-3.83996-7.76931-2.20088
396249-26.384-26.384-2.19867-11.5243-0.158737-4.79866-11.5243-2.19867
40454-26.3769-22.3769-2.3979-11.8602-0.177986-4.98438-10.0616-2.3979
41198-26.3699-14.3699-2.02846-11.2149-0.143938-4.64299-6.11139-2.39727
42572-26.3595-22.3595-1.38734-9.87838-0.105315-4.18268-8.37935-1.7573
43856-26.3561-20.3561-2.92846-12.6707-0.215751-5.31177-9.78621-3.76516
442531-26.3527-24.3527-2.02713-11.2076-0.148684-4.69142-10.357-2.63527
45234-26.3518-20.3518-2.19599-11.5102-0.168689-4.89293-8.88949-2.63518
460000001991-26.3275-18.3275-2.63275-12.2201-0.190558-5.09271-8.50686-2.92528
477844-26.326-24.326-1.64538-10.4475-0.119478-4.35866-9.65378-2.19383
480000002683-26.3148-24.3148-3.75926-13.7563-0.279623-5.78528-12.7108-3.75926
49342-26.3141-18.3141-0.939791-8.66569-0.0684437-3.61885-6.03115-2.39219
503563-26.2728-22.2728-2.02099-11.1736-0.150784-4.70388-9.47242-2.38844
516235-26.2704-20.2704-0.938229-8.65129-0.0672807-3.59425-6.67539-2.62704
520000005588-26.2656-22.2656-3.2832-13.1328-0.238544-5.48-11.1328-3.2832
53512-26.2254-26.2254-1.31127-9.66153-0.0952482-4.0312-9.66153-1.87325
54421-26.2163-24.2163-2.18469-11.451-0.163631-4.82692-10.5775-2.18469
55289-26.2114-14.2114-1.31057-9.65635-0.0955559-4.03409-5.23551-1.74742
56592-26.2089-18.2089-0.87363-8.43481-0.0629272-3.5095-5.86017-1.87206
57311-26.1964-26.1964-1.63727-10.396-0.120576-4.3576-10.396-2.61964
58529-26.1916-26.1916-1.63698-10.3941-0.125798-4.41909-10.3941-2.61916
597846-26.1856-20.1856-1.00714-8.83903-0.0712747-3.65612-6.81371-2.38051
600000001036-26.1779-16.1779-1.63612-10.3887-0.116736-4.30882-6.42019-2.01368
61590-26.1603-22.1603-2.37821-11.7628-0.168565-4.86801-9.96425-2.61603
626248-26.1586-26.1586-2.17988-11.4258-0.157381-4.75766-11.4258-2.17988
630000002317-26.1291-16.1291-2.37537-11.7488-0.17058-4.88344-7.25236-2.61291
640000001811-26.1083-18.1083-1.04433-8.9289-0.0776371-3.75441-6.19294-2.00833
655490-26.1076-22.1076-2.37342-11.7391-0.172713-4.90101-9.94055-2.37342
66321-26.1059-18.1059-2.37326-11.7384-0.173842-4.91146-8.1412-2.37326
67349-26.0864-22.0864-1.00332-8.80554-0.0715825-3.65212-7.45533-2.37149
68376-26.0825-24.0825-3.26031-13.0412-0.239012-5.45807-12.0412-3.26031
69575-26.0803-24.0803-0.869343-8.39341-0.0635085-3.50875-7.74975-2.37093
70853-26.0698-18.0698-1.62936-10.3458-0.122834-4.3705-7.17099-3.72425
71217-26.0419-12.0419-1.13226-9.15721-0.081812-3.81406-4.23433-3.25524
720000004112-26.0399-24.0399-2.89332-12.5187-0.206489-5.19268-11.5572-2.89332
73524-26.0318-20.0318-1.37009-9.75558-0.101606-4.09866-7.50704-2.00245
740000001989-26.0106-20.0106-1.8579-10.7922-0.133893-4.49111-8.30268-2.89007
75611-26.003-16.003-1.13056-9.14353-0.0829749-3.82823-5.62719-2.16692
76627-25.9987-17.9987-0.590881-7.36436-0.0438642-3.09508-5.09829-1.9999
77243-25.959-17.959-0.998422-8.76253-0.0722098-3.65082-6.06211-1.85421
780000002337-25.9512-17.9512-2.3592-11.6688-0.17163-4.8712-8.07164-2.88346
79374-25.9479-23.9479-3.24349-12.9739-0.237779-5.42991-11.9739-3.24349
808003-25.9387-3.93873-0.960694-8.64624-0.0679989-3.57657-1.31291-2.59387
812389-25.9257-21.9257-1.99429-11.026-0.145537-4.60764-9.32479-2.16048
820000003636-25.9034-19.9034-1.85024-10.7477-0.133341-4.47259-8.25818-2.59034
830000002771-25.9014-19.9014-1.29507-9.54216-0.0958346-4.00611-7.33174-1.99242
840000007418-25.8909-19.8909-0.924675-8.52631-0.0671713-3.55762-6.55041-2.58909
85591-25.8702-21.8702-2.35183-11.6324-0.166696-4.81402-9.83379-2.35183
863-25.8647-19.8647-1.17567-9.23068-0.0855202-3.85326-7.08938-2.35134
870000002085-25.8641-13.8641-2.35128-11.6296-0.16552-4.80191-6.2339-2.87379
883590-25.864-21.864-1.6165-10.2641-0.116317-4.26918-8.67673-2.87378
89304-25.8619-19.8619-1.23152-9.37391-0.0909542-3.93291-7.19915-1.61637
90594-25.8611-25.8611-0.862037-8.32288-0.0636225-3.49115-8.32288-2.35101
91475-25.8489-21.8489-1.03396-8.84019-0.0735618-3.66307-7.47221-2.58489
920000004975-25.8481-7.84806-0.923145-8.5122-0.0645398-3.50667-2.5845-2.34982
930000001865-25.8462-5.8462-1.07692-8.96038-0.0746297-3.68046-2.02676-2.15385
942444-25.8456-3.84564-1.1748-9.22387-0.0817125-3.79333-1.37244-2.58456
957875-25.8413-25.8413-1.17461-9.22233-0.0868833-3.87129-9.22233-2.34921
961861-25.8399-23.8399-2.58399-11.9938-0.19253-5.04693-11.0655-3.22999
97309-25.8386-23.8386-2.15322-11.2861-0.153593-4.68062-10.4125-2.15322
98400-25.829-23.829-0.807155-8.13561-0.0586111-3.39415-7.50565-2.15241
996270-25.8262-21.8262-2.86957-12.4159-0.209781-5.19153-10.4929-2.86957
1000000005391-25.81454.18548-0.806704-8.13106-0.0558224-3.33821.31834-2.86828
1010000003391-25.8114-21.8114-2.34649-11.606-0.171834-4.85561-9.80739-3.22643
1026268-25.807-23.807-2.86744-12.4067-0.211311-5.20154-11.4452-2.86744
1032357-25.8033-15.8033-1.6127-10.24-0.120434-4.31221-6.27153-2.86703
104301-25.7908-25.7908-1.71939-10.4577-0.126214-4.3787-10.4577-2.57908
1055001-25.7889-15.7889-1.6118-10.2343-0.120367-4.3098-6.26582-2.14907
1062352-25.784-25.784-2.14867-11.2622-0.153268-4.67073-11.2622-2.86489
107402-25.7666-23.7666-0.831182-8.20233-0.0603859-3.42255-7.56567-2.14722
108621-25.7557-25.7557-1.71705-10.4434-0.126042-4.37275-10.4434-2.34143
1094-25.751-15.751-1.60943-10.2193-0.117987-4.27701-6.25077-2.5751
11092-25.7476-21.7476-1.83912-10.683-0.131178-4.43042-9.02338-3.21845
111617-25.7421-23.7421-1.43012-9.82245-0.105362-4.11773-9.05931-2.86023
1120000007427-25.7386-21.7386-0.857955-8.28346-0.0616512-3.4438-6.99614-2.33988
113375-25.7375-23.7375-3.21719-12.8688-0.235851-5.38589-11.8688-3.21719
11495-25.72620.273849-1.11853-9.04619-0.0818241-3.783350.0962948-2.57262
115159-25.7228-23.7228-1.71485-10.4301-0.125881-4.36715-9.61911-2.57228
1160000000169-25.716-17.716-2.5716-11.9363-0.187464-4.98626-8.22302-2.85733
1170000001066-25.706-23.706-1.71374-10.4233-0.125799-4.36432-9.61233-2.5706
118401-25.7049-23.7049-0.829191-8.18268-0.0602412-3.41436-7.54602-2.33681
1190000003586-25.6874-25.6874-2.33522-11.5502-0.168743-4.81085-11.5502-2.33522
1200000003621-25.686-23.686-1.427-9.80103-0.108736-4.15516-9.03789-2.1405
121392-25.6798-9.67979-0.802494-8.08863-0.058317-3.37541-3.04894-2.33453
12225-25.6761-9.67614-0.855871-8.26335-0.0628587-3.46052-3.11407-1.83401
1237413-25.6727-21.6727-0.82815-8.17241-0.0596199-3.39973-6.89909-2.33388
124495-25.6568-17.6568-0.986801-8.66055-0.0734349-3.64281-5.96012-1.83263
125586-25.65550.344538-1.16616-9.156-0.0842666-3.813630.12296-2.56555
1260000002799-25.6531-21.6531-1.60332-10.1804-0.116424-4.24725-8.59304-3.20664
1270000004093-25.6505-15.6505-0.950017-8.55015-0.0696146-3.57792-5.21682-1.83218
128636-25.6505-25.6505-1.42503-9.78751-0.1033-4.08098-9.78751-2.85006
1290000006353-25.6445-17.6445-1.22117-9.29511-0.0892455-3.8862-6.39543-2.33132
130273-25.6444-15.6444-0.986325-8.65636-0.0723802-3.62412-5.28083-1.97265
13117-25.6388-17.6388-0.754081-7.91415-0.0542408-3.29134-5.44471-2.3308
132415-25.628-23.628-2.13566-11.1941-0.157971-4.69897-10.3205-2.13566
133574-25.6205-21.6205-0.854016-8.24544-0.0620841-3.44127-6.95812-2.56205
1347984-25.6168-9.61678-1.28084-9.4373-0.0904037-3.90012-3.54285-2.84631
1350000005313-25.6117-17.6117-0.731763-7.82977-0.0524095-3.25159-5.38408-3.20146
136722-25.583-23.583-1.02332-8.74926-0.0744788-3.65296-8.06527-2.84256
1371842-25.5815-23.5815-1.02326-8.74875-0.0771829-3.6965-8.06476-2.84239
138181-25.581-25.581-2.5581-11.8736-0.189292-4.98489-11.8736-2.5581
139213-25.576-25.576-1.5985-10.1498-0.116074-4.23448-10.1498-3.197
1400000007432-25.5737-17.5737-0.913346-8.42185-0.0660031-3.50793-5.78731-2.55737
141189-25.554-23.554-0.946446-8.51801-0.0695639-3.56808-7.85134-1.59713
142306-25.5455-19.5455-1.27727-9.41104-0.0945177-3.95106-7.20062-1.59659
143620-25.5399-21.5399-0.798122-8.04456-0.0576912-3.35106-6.78464-3.19249
144313-25.5388-17.5388-1.96453-10.8614-0.143298-4.53817-7.4591-2.12824
145160-25.5318-23.5318-1.70212-10.3526-0.124947-4.33473-9.54168-2.55318
146597-25.5193-15.5193-1.96302-10.8531-0.137082-4.4693-6.6002-2.55193
1470000006628-25.5127-23.5127-1.10925-8.97114-0.0806391-3.74415-8.26788-2.55127
148230-25.5121-13.5121-1.10922-8.97091-0.0811649-3.75221-4.7513-2.83468
149494-25.5067-23.5067-3.18834-12.7533-0.23588-5.35386-11.7533-3.64381
150301-25.5013-25.5013-1.70009-10.3403-0.124797-4.32955-10.3403-3.18766
151136-25.4747-9.47469-0.943507-8.49156-0.0669492-3.5155-3.15823-3.18434
1522572-25.464-23.464-2.5464-11.8193-0.186922-4.94884-10.891-3.63771
153321-25.4632-17.4632-2.31483-11.4494-0.169562-4.79054-7.85222-2.31483
15420-25.4561-23.4561-0.771396-7.93633-0.0559883-3.3105-7.3128-2.82845
155449-25.4451-25.4451-1.81751-10.5575-0.132414-4.40941-10.5575-2.54451
1567742-25.4443-19.4443-1.06018-8.82103-0.0777237-3.69185-6.74095-1.95725
15741-25.4359-19.4359-0.726739-7.77602-0.0522653-3.23372-5.94175-3.63369
1580000000874-25.4355-9.43546-1.58972-10.0941-0.11439-4.19845-3.74446-4.23924
159550-25.428-15.428-2.5428-11.8026-0.169373-4.78435-7.16104-3.1785
160621-25.4261-25.4261-1.69507-10.3098-0.124429-4.31678-10.3098-2.54261
161337-25.4247-25.4247-1.49557-9.88797-0.109419-4.13557-9.88797-2.82497
162619-25.4105-21.4105-1.15502-9.06856-0.082947-3.76943-7.64103-2.54105
1637693-25.4078-15.4078-2.11732-11.0979-0.145896-4.54981-6.72999-2.3098
1640000003496-25.4033-5.40335-0.907262-8.36575-0.0628233-3.43532-1.77941-2.3094
165633-25.4019-25.4019-1.69346-10.3-0.123146-4.29917-10.3-2.11682
166602-25.3936-23.3936-1.5871-10.0775-0.115246-4.20428-9.28375-3.62766
167473-25.3852-23.3852-1.49325-9.87257-0.111223-4.15386-9.09475-2.53852
168515-25.3771-23.3771-1.20843-9.19818-0.0902136-3.87304-8.47326-1.95208
169536-25.3697-25.3697-1.40943-9.68036-0.102148-4.03603-9.68036-2.53697
1703025-25.352-25.352-1.10226-8.91463-0.0835719-3.77307-8.91463-2.5352
1713001-25.3483-23.3483-1.40824-9.67218-0.102083-4.0329-8.90903-3.62118
172553-25.3463-17.3463-1.26731-9.33765-0.0934088-3.91506-6.39043-2.53463
173162-25.3405-21.3405-1.58378-10.0564-0.113963-4.18277-8.46898-2.53405
1740000001672-25.3396-25.3396-2.3036-11.3938-0.166459-4.74572-11.3938-4.22327
175362-25.3359-21.3359-2.53359-11.7599-0.18475-4.91307-9.90326-2.8151
1766115-25.3294-19.3294-1.80924-10.5095-0.131783-4.38904-8.02003-1.94842
1770000000497-25.32112.679-0.666342-7.53159-0.0455032-3.078473.77129-2.5321
178132-25.3168-5.31675-1.05486-8.77683-0.0741566-3.62233-1.84322-2.10973
1790000004120-25.3093-13.3093-2.10911-11.0549-0.143702-4.51517-5.81338-2.10911
180632-25.3081-23.3081-1.40601-9.65685-0.101921-4.02651-8.89371-2.81201
1816286-25.3079-17.3079-0.843595-8.14482-0.0599-3.37271-5.57018-2.10899
1820000005308-25.3033-19.3033-0.790728-7.97004-0.0579596-3.33549-6.08016-2.81148
1830000004133-25.2884-17.2884-0.51609-6.91071-0.0370375-2.87185-4.72451-2.29895
1840000007192-25.2841-23.2841-1.94493-10.7531-0.143526-4.51034-9.90252-2.10701
185192-25.2838-7.28376-2.52838-11.7357-0.166181-4.73611-3.38082-2.52838
1860000004092-25.2803-15.2803-0.936308-8.42677-0.0689875-3.53274-5.09344-2.10669
187450-25.2783-25.2783-3.61118-13.2144-0.263091-5.51908-13.2144-3.61118
188646-25.2597-19.2597-1.57873-10.0243-0.112578-4.1569-7.6432-2.80663
189541-25.2592-5.25916-0.814812-8.04078-0.0584202-3.34041-1.67415-2.10493
190552-25.2584-3.25836-1.48579-9.82326-0.108688-4.10831-1.26721-3.15729
191414-25.255-23.255-2.10458-11.0311-0.155672-4.63058-10.1576-2.80611
19220110408181639f_ddd-25.2497-19.2497-0.765144-7.87201-0.0552893-3.27883-6.00141-3.15622
193245-25.2496-19.2496-1.05207-8.75356-0.0773513-3.66713-6.67348-2.10414
1943580-25.244-21.244-2.80489-12.1361-0.203361-5.06052-10.2131-2.80489
195589-25.2433-21.2433-2.52433-11.7169-0.178818-4.84806-9.86029-2.52433
1960000007441-25.2426-13.2426-1.40236-9.63184-0.103335-4.03805-5.05298-2.52426
197161-25.2407-25.2407-1.68272-10.2346-0.123522-4.28532-10.2346-2.52407
198344-25.2272-23.2272-1.32775-9.45406-0.0954456-3.93096-8.70455-2.29338
1997694-25.2142-21.2142-0.969778-8.51115-0.0695742-3.53655-7.16093-2.52142
200664-25.2137-13.2137-2.10114-11.0131-0.143159-4.49811-5.77161-2.52137

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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