Protein sequence
Chain A:
ELDPNALITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLFTPFFITVGLVEAAXFINLAFMALFVFATPGLQMELDPNALITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLFTPFFITVGLVEAAXFINLAFMALFVFATPGLQELDPNALITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLFTPFFITVGLVEAAXFINLAFMALFVFATPGLQ

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
120110406193447f_ddd-82.9259-58.9259-2.3035-25.1144-0.169039-10.5145-17.8459-2.24124
27889-81.8359-51.8359-2.72786-26.3372-0.19926-11.0095-16.6823-2.72786
326-81.3453-61.3453-2.80501-26.4769-0.207263-11.1104-19.9671-2.71151
426-81.0491-61.0491-2.7948-26.3805-0.206508-11.0699-19.8707-2.70164
50000000765-80.3321-54.3321-2.23145-24.3288-0.163738-10.1853-16.4547-2.17114
67889-79.2628-49.2628-2.64209-25.5091-0.192994-10.6634-15.8542-2.64209
70000000765-78.4022-52.4022-2.17784-23.7444-0.159804-9.94066-15.8702-2.11898
87820-78.1556-60.1556-2.29869-24.125-0.169687-10.1202-18.5688-2.29869
97889-78.1199-48.1199-2.604-25.1413-0.190212-10.5096-15.4864-2.604
107889-78.0172-48.0172-2.60057-25.1082-0.189962-10.4958-15.4534-2.60057
110000000133-77.6763-55.6763-2.21932-23.7465-0.162984-9.9443-17.0208-2.21932
120000001344-77.3672-59.3672-2.14909-23.4309-0.157063-9.7963-17.9796-2.14909
137889-77.3093-47.3093-2.57698-24.8804-0.188238-10.4006-15.2256-2.57698
145807-77.1829-51.1829-2.85862-25.7276-0.209989-10.7749-17.061-2.85862
150000006415-76.7547-56.7547-2.64671-24.9827-0.200677-10.5739-18.4729-2.74124
160000006455-76.5256-48.5256-1.82204-22.0152-0.13871-9.33054-13.9601-1.82204
17267-76.3605-58.3605-2.72716-25.1468-0.201773-10.5568-19.2191-2.72716
180000007366-76.2473-54.2473-2.31052-23.7713-0.17153-9.9907-16.9125-2.31052
1920110406184702f_ddd-76.1706-60.1706-2.53902-24.514-0.187401-10.2829-19.3647-2.53902
200000001960-76.1628-58.1628-2.53876-24.5115-0.186457-10.2649-18.7185-2.45687
2120110406194119f_ddd-76.1316-58.1316-2.53772-24.5014-0.187305-10.2776-18.7085-2.45586
227889-75.9806-45.9806-2.53269-24.4528-0.185003-10.2218-14.7979-2.53269
230000006456-75.9557-55.9557-2.53186-24.4448-0.189615-10.3038-18.0082-2.53186
242431-75.8-55.8-2.61379-24.6719-0.193134-10.353-18.1622-2.61379
254739-75.7194-29.7194-1.99262-22.5223-0.14269-9.35268-8.83987-1.80284
26586-74.9379-48.9379-3.40627-26.7441-0.246137-11.1394-17.4651-3.25817
277889-74.7819-44.7819-2.49273-24.0671-0.182084-10.0606-14.4122-2.49273
285551-74.7575-62.7575-2.57784-24.3326-0.186584-10.1405-20.4268-2.66991
295806-74.214-48.214-2.74867-24.738-0.201912-10.3604-16.0713-2.74867
3029-74.1744-46.1744-1.76606-21.3388-0.125181-8.83112-13.2837-1.68578
310000005354-74.0367-52.0367-2.11533-22.6338-0.154058-9.45205-15.9082-2.05658
320000002249-73.8383-49.8383-2.17172-22.7923-0.161029-9.57538-15.384-2.17172
3325-73.8185-57.8185-2.46062-23.757-0.180718-9.94895-18.6077-2.38124
340000003395-73.7753-47.7753-2.37985-23.485-0.171296-9.76914-15.2084-2.45918
350000003903-73.77-49.77-2.16971-22.7712-0.161594-9.58065-15.3629-2.23545
366030-73.7624-55.7624-2.37943-23.4809-0.174603-9.83046-17.7509-2.30508
370000007179-73.7326-51.7326-2.23432-22.9873-0.165872-9.6612-16.1285-2.30414
385803-73.7307-49.7307-2.73077-24.5769-0.201704-10.3118-16.5769-2.73077
390000004920-73.572-51.572-2.22946-22.9373-0.165511-9.64016-16.0784-2.29913
400000007177-73.5698-49.5698-1.93605-21.8829-0.145228-9.2289-14.7442-1.93605
410000007179-73.5498-51.5498-2.22878-22.9303-0.165461-9.63725-16.0715-2.29843
427889-73.3498-43.3498-2.44499-23.6061-0.178597-9.86788-13.9512-2.44499
434773-73.2182-53.2182-2.28807-23.0623-0.166226-9.62304-16.7627-2.21873
440000007397-73.2165-23.2165-2.61488-24.1114-0.184575-9.96469-7.64559-2.52471
450000000993-73.2098-61.2098-2.15323-22.5983-0.158948-9.47978-18.8942-2.15323
467889-73.2052-43.2052-2.44017-23.5596-0.178245-9.84844-13.9047-2.44017
470000005393-73.1711-41.1711-2.15209-22.5864-0.152937-9.35544-12.7086-2.0906
480000003115-73.0505-47.0505-2.35647-23.2543-0.168954-9.66061-14.9776-2.28283
497889-72.9424-42.9424-2.43141-23.475-0.177605-9.81308-13.8202-2.43141
500000004203-72.905-62.905-2.51397-23.7297-0.185758-9.95758-20.4748-2.51397
510000000277-72.8945-40.8945-1.86909-21.4951-0.133876-8.92683-12.059-1.82236
520000006516-72.7993-48.7993-1.86665-21.467-0.132738-8.89372-14.3899-1.86665
530000004268-72.5806-26.5806-2.68817-24.1935-0.189679-9.99739-8.8602-2.68817
540000000285-72.5614-54.5614-3.02339-25.1556-0.220981-10.5177-18.9154-2.79082
550000007542-72.4352-40.4352-2.89741-24.7725-0.207844-10.2931-13.8287-2.78597
560000005354-72.3416-50.3416-2.0669-22.1156-0.15053-9.23564-15.39-2.00949
570000005367-72.3294-52.3294-2.33321-23.0247-0.170398-9.6242-16.6581-2.26029
580000001329-72.1707-40.1707-2.12267-22.2776-0.150846-9.22753-12.3998-1.95056
590000002247-72.122-40.122-1.84928-21.2673-0.132457-8.83223-11.8312-1.80305
604763-72.1151-48.1151-2.0032-21.8403-0.146401-9.13128-14.5718-1.94906
610000001960-71.9869-53.9869-2.39956-23.1675-0.176234-9.70209-17.3746-2.32216
626033-71.8471-53.8471-2.47749-23.3853-0.183062-9.81309-17.5265-2.47749
630000000624-71.7624-49.7624-2.17462-22.3731-0.159277-9.36085-15.5142-2.17462
640000002787-71.7399-57.7399-2.31419-22.8371-0.167353-9.51448-18.3804-2.47379
650000005351-71.7305-59.7305-3.11872-25.2229-0.23114-10.5948-21.0033-2.98877
660000000375-71.6512-41.6512-2.65375-23.8837-0.188325-9.88822-13.8837-2.55897
670000003115-71.633-45.633-2.31074-22.803-0.165675-9.47315-14.5264-2.23853
680000004756-71.6253-37.6253-2.04644-21.8966-0.140007-8.95559-11.5025-1.98959
696030-71.6225-53.6225-2.3104-22.7997-0.169538-9.54527-17.0697-2.2382
700000005351-71.6045-59.6045-3.11324-25.1786-0.230734-10.5762-20.959-2.98352
715808-71.5412-43.5412-2.64968-23.8471-0.193579-9.96912-14.5137-2.64968
720000002452-71.5249-43.5249-1.70297-20.5766-0.122358-8.55424-12.5214-1.88223
730000002712-71.4875-49.4875-2.23399-22.5172-0.167619-9.49718-15.5876-2.23399
740000001434-71.4823-57.4823-2.46491-23.2666-0.182133-9.76326-18.7098-2.46491
756597-71.4779-15.4779-2.23369-22.5141-0.158556-9.32199-4.87525-2.23369
760000006379-71.3466-49.3466-3.24303-25.4624-0.23752-10.6533-17.611-3.24303
77426-71.3225-51.3225-2.16129-22.2359-0.154907-9.23651-16.0006-2.09772
782388-71.3207-47.3207-2.03773-21.8035-0.144246-9.01941-14.4664-1.98113
790000007045-71.2963-39.2963-1.78241-20.8472-0.12905-8.68887-11.4903-1.69753
800000005008-71.2153-51.2153-2.29727-22.6701-0.167707-9.47471-16.3035-2.37384
817951-71.1722-71.1722-2.84689-24.3405-0.212832-10.2538-24.3405-2.84689
827951-71.1715-71.1715-2.84686-24.3403-0.21283-10.2537-24.3403-2.84686
837951-71.1696-71.1696-2.84678-24.3397-0.212824-10.2534-24.3397-2.84678
840000005345-71.1669-53.1669-2.37223-22.9036-0.175091-9.60741-17.1107-2.45403
857951-71.1629-71.1629-2.84651-24.3374-0.212804-10.2525-24.3374-2.84651
860000006449-71.1476-49.1476-2.6351-23.7159-0.19209-9.907-16.3825-2.54099
870000003537-71.1174-43.1174-1.73457-20.6244-0.122932-8.53504-12.5043-1.69327
880000004920-71.0551-49.0551-2.15319-22.1526-0.159849-9.31037-15.2937-2.15319
890000005377-71.051-51.051-2.29197-22.6178-0.168185-9.4691-16.2511-2.22034
900000004459-71.0446-39.0446-2.63128-23.6815-0.192774-9.90916-13.0149-2.63128
910000004476-70.9608-44.9608-2.02745-21.6935-0.148916-9.08503-13.745-2.02745
920000007210-70.916-48.916-3.08331-24.9365-0.225584-10.4296-17.2005-2.83664
930000002052-70.9136-52.9136-2.28754-22.574-0.164011-9.37802-16.8441-2.1489
946231-70.8677-48.8677-3.0812-24.9195-0.2254-10.422-17.1835-2.95282
950000001109-70.8508-66.8508-2.83403-24.2306-0.210607-10.1872-22.8626-2.83403
960000000614-70.8501-46.8501-2.62408-23.6167-0.18927-9.83077-15.6167-2.44311
970000003121-70.7836-54.7836-2.83134-24.2076-0.208517-10.1469-18.7357-2.83134
980000006409-70.7829-50.7829-2.94929-24.5391-0.216875-10.2807-17.6054-2.83132
995264-70.7814-46.7814-2.21192-22.2947-0.157143-9.23374-14.7352-2.14489
1000000006431-70.7324-50.7324-2.94718-24.5215-0.216693-10.2729-17.5879-2.94718
1013578-70.6977-20.6977-2.2093-22.2684-0.158255-9.24818-6.51935-2.2093
1020000005727-70.6813-54.6813-2.82725-24.1727-0.205797-10.0929-18.7007-2.82725
1030000002855-70.6431-24.6431-2.71704-23.8458-0.19265-9.86967-8.31836-2.71704
104385-70.6096-38.6096-2.01742-21.5861-0.142228-8.91738-11.8034-1.90837
1050000007087-70.56-52.56-2.71385-23.8178-0.198002-9.95243-17.7418-2.61333
1060000002247-70.554-38.554-1.80908-20.8049-0.129577-8.6402-11.3688-1.95983
1076601-70.5414-32.5414-2.07475-21.7747-0.149236-9.05567-10.0449-2.07475
1087889-70.5197-40.5197-2.35066-22.6953-0.171706-9.48715-13.0405-2.35066
1095544-70.4633-58.4633-2.42977-22.9349-0.176756-9.57415-19.0291-2.42977
1100000005011-70.4534-50.4534-2.34845-22.674-0.17158-9.47887-16.2374-2.34845
1110000003135-70.4442-48.4442-2.42911-22.9287-0.174993-9.54048-15.768-2.34814
1125544-70.4382-58.4382-2.4289-22.9267-0.176693-9.57073-19.0209-2.4289
113327-70.4159-38.4159-1.67657-20.2576-0.118444-8.37435-11.0517-1.60036
1140000000070-70.3581-42.3581-2.19869-22.1614-0.15692-9.19253-13.342-2.06935
1150000007179-70.3314-48.3314-2.13125-21.9269-0.158221-9.21554-15.0681-2.13125
1165550-70.3305-60.3305-2.42519-22.8917-0.177319-9.57226-19.6368-2.42519
1170000001984-70.2845-40.2845-1.67344-20.2198-0.124921-8.5137-11.5892-1.63452
1185539-70.2339-42.2339-2.92641-24.3487-0.212513-10.1584-14.6417-2.80935
1194766-70.1963-52.1963-2.2644-22.3457-0.165373-9.34037-16.6157-2.2644
1200000001193-70.177-46.177-2.06403-21.6622-0.153724-9.11402-14.2539-2.06403
1210000004790-70.1737-46.1737-3.69335-26.298-0.267453-10.9614-17.3039-3.3416
1220000002247-70.1724-38.1724-1.79929-20.6924-0.128876-8.59347-11.2563-1.79929
123185-70.1487-62.1487-2.80595-23.9905-0.209151-10.0964-21.2546-2.80595
1246206-70.1467-44.1467-2.2628-22.3299-0.15713-9.1782-14.0533-2.2628
12520110408202616f_ddd-70.1447-52.1447-2.59795-23.3816-0.188357-9.74969-17.3816-2.59795
126586-70.0592-44.0592-3.18451-25.0029-0.230113-10.4141-15.724-3.04605
127244-70.014-66.014-2.69285-23.6335-0.198665-9.91206-22.2832-2.69285
1280000001372-70.0099-38.0099-2.69269-23.6321-0.194193-9.83673-12.8304-2.59296
1290000002249-69.9545-45.9545-2.05749-21.5935-0.152559-9.07173-14.1852-2.05749
1300000005010-69.9514-49.9514-2.41212-22.7683-0.176382-9.521-16.2586-2.41212
1310000003723-69.9237-51.9237-2.58977-23.3079-0.191876-9.7894-17.3079-2.49727
1320000005715-69.8918-45.8918-2.49613-23.0165-0.18224-9.61979-15.1129-2.49613
133418-69.8728-39.8728-2.79491-23.8962-0.202838-9.96756-13.6363-2.58788
1340000004511-69.8455-13.8455-2.25308-22.234-0.157771-9.16434-4.40745-2.11653
1350000001908-69.8409-37.8409-2.11639-21.774-0.151661-9.04409-11.7975-2.11639
1360000006396-69.8052-47.8052-3.03501-24.5459-0.222051-10.2662-16.8099-2.79221
1370000004196-69.8018-53.8018-2.32673-22.4643-0.170884-9.40759-17.315-2.25167
1380000006434-69.7871-47.7871-2.79149-23.8669-0.203832-9.97564-16.343-2.58471
1395545-69.7321-59.7321-2.40455-22.6969-0.174921-9.47479-19.442-2.40455
1400000003133-69.7172-43.7172-3.03118-24.5149-0.216224-10.167-15.3724-3.03118
1416206-69.709-43.709-2.24868-22.1906-0.156149-9.12092-13.9139-2.11239
1420000001338-69.6649-15.6649-2.32216-22.4202-0.161783-9.22543-5.04143-2.24725
1430000007366-69.6607-47.6607-2.11093-21.7178-0.156712-9.12766-14.859-2.11093
1446037-69.6353-53.6353-2.40122-22.6654-0.177426-9.51099-17.4576-2.40122
1450000001628-69.5525-39.5525-1.58074-19.7013-0.11172-8.14552-11.2036-1.54561
1460000000819-69.508-23.508-2.67338-23.4626-0.188561-9.69408-7.93519-2.57437
1472851-69.4566-29.4566-2.89403-24.0793-0.205156-9.9656-10.212-2.77826
1480000002249-69.4547-45.4547-2.04278-21.4392-0.151469-9.00691-14.0309-2.10469
1490000004719-69.4543-59.4543-2.77817-23.753-0.205252-9.96694-20.3331-2.77817
1500000003568-69.371-53.371-2.31237-22.3256-0.16983-9.34952-17.1764-2.23777
1510000003808-69.3656-41.3656-2.39192-22.5776-0.169781-9.34815-13.464-2.39192
15288-69.295-57.295-3.84972-26.441-0.288433-11.1468-21.8621-3.84972
15320110408202616f_ddd-69.2779-51.2779-2.56585-23.0926-0.18603-9.62921-17.0926-2.56585
15420110408202616f_ddd-69.2779-51.2779-2.56585-23.0926-0.18603-9.62922-17.0926-2.56585
1550000000875-69.2618-43.2618-2.23425-22.0482-0.160847-9.17207-13.7716-2.23425
1567603-69.2482-61.2482-2.88534-24.007-0.21153-10.0476-21.2336-2.66339
1570000003765-69.2482-33.2482-3.29753-25.0997-0.233504-10.3841-12.0512-3.29753
1587603-69.2434-61.2434-2.88514-24.0054-0.211516-10.0469-21.2319-2.66321
159830-69.2404-69.2404-3.46202-25.5084-0.274441-10.9578-25.5084-3.46202
1607603-69.2329-61.2329-2.8847-24.0017-0.211483-10.0454-21.2282-2.6628
1610000000007-69.2315-49.2315-2.66275-23.3693-0.195379-9.78353-16.6183-2.56413
1620000001502-69.2142-45.2142-2.0974-21.5786-0.152272-9.00196-14.0962-2.0974
1638058-69.2121-65.2121-3.00922-24.3373-0.221615-10.2013-22.9308-2.76848
1640000005595-69.2104-55.2104-3.29573-25.086-0.248659-10.6002-20.0116-3.14593
1650000007203-69.1205-15.1205-2.38346-22.4978-0.168281-9.29857-4.92152-2.30402
1660000006599-69.1151-59.1151-3.005-24.3032-0.222652-10.2076-20.7869-3.005
1670000007415-69.078-43.078-2.3026-22.2314-0.166594-9.26361-13.8638-2.3026
1685522-69.0708-43.0708-3.00308-24.2876-0.218315-10.1366-15.1451-2.76283
1690000004642-69.0623-51.0623-3.00271-24.2846-0.222512-10.2003-17.9552-3.00271
1700000004234-69.0523-55.0523-2.76209-23.6155-0.20288-9.89005-18.8276-2.65586
1710000005475-69.0419-37.0419-2.46578-22.7367-0.180491-9.51103-12.1985-2.46578
1720000005590-69.0299-45.0299-3.0013-24.2732-0.218185-10.1306-15.834-2.76119
1730000002444-68.9917-56.9917-2.22554-21.9622-0.161687-9.16409-18.1422-2.29972
1740000005476-68.9725-36.9725-2.55454-22.9908-0.186155-9.60304-12.3242-2.37836
1750000002305-68.9722-30.9722-1.46749-19.1121-0.103626-7.89959-8.58233-1.40759
1760000002415-68.9428-52.9428-2.15446-21.7156-0.158714-9.10328-16.6759-2.15446
1770000005345-68.9212-50.9212-2.29737-22.1809-0.169565-9.30424-16.388-2.29737
1780000003914-68.9072-48.9072-2.37611-22.4284-0.170375-9.31777-15.9187-2.29691
1790000005349-68.8943-56.8943-2.2224-21.9312-0.163862-9.19633-18.1112-2.2224
180325-68.886-56.886-3.4443-25.3778-0.262589-10.7608-20.957-3.4443
1810000004919-68.8823-22.8823-1.81269-20.4886-0.129806-8.50818-6.8062-1.64005
1820000005349-68.8752-56.8752-2.22178-21.9251-0.163816-9.19379-18.1052-2.22178
1830000000142-68.8621-44.8621-2.22136-21.921-0.14422-8.8104-14.281-2.15194
1840000001691-68.8281-56.8281-2.64723-23.2331-0.194218-9.72614-19.1825-2.64723
1850000007077-68.8215-40.8215-2.54894-22.9405-0.181912-9.5156-13.6072-2.29405
18620110408221552f_ddd-68.812-52.812-2.64662-23.2277-0.192011-9.68764-17.8269-2.64662
1870000004226-68.8004-54.8004-2.21937-21.9013-0.163622-9.1835-17.4447-2.15001
18820110408221552f_ddd-68.7881-52.7881-2.6457-23.2197-0.191944-9.68428-17.8188-2.6457
18920110408221552f_ddd-68.7765-52.7765-2.64525-23.2157-0.191912-9.68265-17.8149-2.64525
1900000002853-68.7667-50.7667-2.08384-21.4391-0.150661-8.9314-15.8273-2.02255
1914766-68.7366-50.7366-2.21731-21.881-0.161934-9.14614-16.1511-2.21731
1920000002150-68.7295-34.7295-2.36998-22.3706-0.168241-9.26274-11.304-2.29098
1930000001033-68.7237-46.7237-2.02128-21.2135-0.14425-8.79918-14.4226-1.96353
1940000006404-68.7237-54.7237-3.43618-25.318-0.259972-10.7081-20.1604-3.43618
195312-68.7009-62.7009-2.64234-23.1902-0.193831-9.70769-21.1649-2.64234
1960000002157-68.6965-48.6965-2.21601-21.8682-0.158884-9.08481-15.5016-2.08171
1972034-68.6958-68.6958-2.98678-24.1558-0.227936-10.2461-24.1558-3.12254
1980000000183-68.6676-42.6676-2.28892-22.0993-0.161037-9.12312-13.7317-2.21508
1990000002089-68.6642-58.6642-2.28881-22.0982-0.168933-9.26954-18.8799-2.28881
200419-68.6311-38.6311-2.74524-23.4715-0.200406-9.80959-13.2116-2.63966

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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