Protein sequence
Chain A:
HGGGWGQPHGGGWGQPHGGGWGQP

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
1829-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
20000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
30000001672-20-20-1.81818-8.99289-0.131382-3.74569-8.99289-inf
40000001551-20-20-1.11111-7.63143-0.0805277-3.18177-7.63143-inf
50000001347-20-14-0.833333-6.93361-0.0598015-2.88131-4.85353-inf
60000001266-20-12-0.909091-7.13766-0.066184-2.98038-4.2826-inf
70000001264-20-18-0.952381-7.2492-0.0703591-3.04177-6.52428-inf
80000001222-20-16-1.11111-7.63143-0.0832626-3.21739-6.10514-inf
90000001204-20-12-0.8-6.8399-0.0570711-2.83678-4.10394-inf
100000001196-20-12-1.81818-8.99289-0.129771-3.73032-5.39573-inf
110000001196-20-12-1.81818-8.99289-0.129771-3.73032-5.39573-inf
120000000851-20-9.99999-1.53846-8.5058-0.111016-3.54118-4.2529-inf
130000000643-20-14-1.05263-7.49512-0.0786689-3.1571-5.24658-inf
140000000610-20-20-1.42857-8.29827-0.107436-3.5027-8.29827-inf
150000000528-20-14-1.05263-7.49512-0.0780628-3.14897-5.24659-inf
160000000151-20-14-2-9.28318-0.144804-3.86913-6.49822-inf
170000000138-20-20-1.81818-8.99289-0.133145-3.76237-8.99289-inf
187420-20-20-0.909091-7.13766-0.0691252-3.02389-7.13766-inf
197413-20-16-0.645161-6.36663-0.0464462-2.64852-5.0933-inf
205501-20-20-2.85714-10.4552-0.217075-4.42816-10.4552-inf
210000002708-20-12-1-7.36806-0.074011-3.09351-4.42084-inf
220000002708-20-12-1-7.36806-0.074011-3.09351-4.42084-inf
230000001734-20-20-1.81818-8.99289-0.136857-3.79701-8.99289-inf
246688-20-16-0.645161-6.36663-0.0464462-2.64852-5.0933-inf
257668-20-20-0.666667-6.4366-0.0486974-2.69064-6.4366-inf
260000000098-20-14-0.8-6.8399-0.0570711-2.83678-4.78793-inf
276640-20-18-1.05263-7.49512-0.0762503-3.1244-6.74561-inf
280000005198-20-20-1.42857-8.29827-0.104078-3.46582-8.29827-inf
296521-20-14-3.33333-11.0064-0.222133-4.46229-7.7045-inf
306235-20-14-0.714286-6.58634-0.0512217-2.73635-4.61044-inf
315580-20-16-2.5-10-0.172182-4.09905-8-inf
325577-20-20-2.85714-10.4552-0.203703-4.3353-10.4552-inf
335527-20-9.99996-1.42857-8.29825-0.102997-3.45378-4.14912-inf
345016-20-10-0.952381-7.2492-0.0698739-3.03476-3.6246-inf
358073-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
368062-20-20-0.952381-7.2492-0.0723914-3.07078-7.2492-inf
372556-20-18-0.666667-6.4366-0.0482386-2.68216-5.79294-inf
382515-20-20-2.5-10-0.17824-4.14657-10-inf
392514-20-20-2.5-10-0.17824-4.14657-10-inf
402505-20-20-2.5-10-0.188395-4.22386-10-inf
412433-20-16-1-7.36806-0.0734743-3.08602-5.89445-inf
422371-20-20-0.952381-7.2492-0.071867-3.06335-7.2492-inf
43204-20-16-1.53846-8.50581-0.112273-3.55449-6.80465-inf
441908-20-16-1.53846-8.50581-0.112273-3.55449-6.80465-inf
451908-20-16-1.53846-8.50581-0.112273-3.55449-6.80465-inf
46181-20-20-2-9.28318-0.147995-3.89734-9.28318-inf
470000007471-20-12-1.25-7.937-0.0942347-3.35292-4.7622-inf
480000007014-20-20-0.909091-7.13766-0.0674878-2.99982-7.13766-inf
490000005658-20-12-0.869565-7.03268-0.0609181-2.89914-4.21961-inf
500000005588-20-16-2.5-10-0.18164-4.17276-8-inf
517844-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
520000004581-20-8-1.66667-8.7358-0.111015-3.54117-3.49432-inf
530000004510-20-14-2.22222-9.615-0.158594-3.98825-6.7305-inf
540000004502-20-16-1.05263-7.49512-0.0786689-3.1571-5.9961-inf
550000004409-20-20-0.645161-6.36663-0.0470939-2.66077-6.36663-inf
560000003769-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
570000003049-20-20-1.42857-8.29827-0.101939-3.44191-8.29827-inf
580000002798-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
590000002794-20-9.99999-1.53846-8.5058-0.108611-3.51542-4.2529-inf
600000002780-20-18-1.66667-8.7358-0.123352-3.66777-7.86222-inf
610000002780-20-18-1.66667-8.7358-0.123352-3.66777-7.86222-inf
620000002683-20-18-2.85714-10.4552-0.212522-4.39698-9.40964-inf
637694-20-16-0.769231-6.75106-0.0551864-2.8052-5.40085-inf
64178-20-12-0.769231-6.75106-0.0521083-2.75205-4.05064-inf
65179-20-12-0.740741-6.66667-0.0502712-2.71932-4-inf
66181-20-20-2-9.28318-0.147995-3.89734-9.28318-inf
67204-20-16-1.53846-8.50581-0.112273-3.55449-6.80465-inf
68286-20-16-1.11111-7.63143-0.0832626-3.21739-6.10514-inf
69301-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
70324-208-0.298507-4.92423-0.0213991-2.045591.96969-inf
71398-20-20-0.645161-6.36663-0.0470939-2.66077-6.36663-inf
72400-20-18-0.625-6.29961-0.045384-2.62817-5.66964-inf
73401-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
74402-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
75420-20-20-1.11111-7.63143-0.0825233-3.20784-7.63143-inf
76435-20-16-0.952381-7.2492-0.0683887-3.01311-5.79936-inf
77436-20-16-0.952381-7.2492-0.0683887-3.01311-5.79936-inf
78437-20-20-0.952381-7.2492-0.0693448-3.02708-7.2492-inf
79438-20-20-0.952381-7.2492-0.0693448-3.02708-7.2492-inf
80439-20-20-0.952381-7.2492-0.070328-3.04132-7.2492-inf
81440-20-20-0.952381-7.2492-0.0698329-3.03417-7.2492-inf
82449-20-20-1.42857-8.29827-0.104078-3.46582-8.29827-inf
83450-20-20-2.85714-10.4552-0.208155-4.36666-10.4552-inf
84490-20-12-0.869565-7.03268-0.0609181-2.89914-4.21961-inf
85538-20-12-1-7.36806-0.074011-3.09351-4.42084-inf
86576-20-18-1.11111-7.63143-0.0798959-3.17342-6.86829-inf
87637-20-18-1-7.36806-0.0718665-3.06334-6.63126-inf
88725-20-18-1.11111-7.63143-0.0805445-3.18199-6.86829-inf
89747-20-16-0.952381-7.2492-0.0679496-3.00665-5.79936-inf
90788-20-20-1.17647-7.77822-0.0853512-3.24407-7.77822-inf
91808-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
92828-20-18-2.5-10-0.188469-4.22442-9-inf
93829-20-16-2.22222-9.61499-0.163776-4.03122-7.69199-inf
94869-20-18-1.25-7.937-0.0925137-3.33238-7.1433-inf
95870-20-18-1.33333-8.1096-0.0989325-3.40774-7.29864-inf
96893-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
97896-20-18-2.22222-9.615-0.161062-4.00883-8.6535-inf
98941-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
99943-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
100955-20-12-0.952381-7.2492-0.0698636-3.03462-4.34952-inf
1011066-20-9.99998-1.53846-8.5058-0.111016-3.54118-4.25289-inf
1021069-20-20-1.42857-8.29827-0.102987-3.45367-8.29827-inf
1031091-20-16-0.434783-5.58184-0.0324242-2.3495-4.46547-inf
1041175-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1051176-20-18-0.952381-7.2492-0.0700938-3.03794-6.52428-inf
1061193-20-20-1.66667-8.7358-0.121806-3.65238-8.7358-inf
1071194-20-18-0.833333-6.93361-0.0612772-2.90482-6.24025-inf
1081225-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1091226-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1101227-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
1111272-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1121290-20-16-1.17647-7.77822-0.0839074-3.22567-6.22258-inf
1131295-20-16-0.869565-7.03268-0.06342-2.9383-5.62614-inf
1141296-20-18-0.869565-7.03268-0.063828-2.94458-6.32941-inf
1151306-20-20-1.05263-7.49512-0.076223-3.12403-7.49512-inf
1161320-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1171326-20-14-0.740741-6.66667-0.052853-2.76509-4.66667-inf
1181340-20-18-0.769231-6.75106-0.0565992-2.82894-6.07596-inf
1191350-20-20-1.42857-8.29827-0.107411-3.50243-8.29827-inf
1201361-20-18-0.645161-6.36663-0.0464417-2.64843-5.72996-inf
1211388-20-16-1.05263-7.49512-0.0786689-3.1571-5.9961-inf
1221430-20-16-2-9.28318-0.151339-3.92648-7.42654-inf
1231465-20-16-1.53846-8.50581-0.10741-3.50242-6.80465-inf
1241495-20-18-1.05263-7.49512-0.0768533-3.13262-6.74561-inf
1251498-20-14-1.11111-7.63142-0.0829056-3.21278-5.34199-inf
1261503-20-18-1.05263-7.49512-0.0759388-3.12014-6.74561-inf
1271505-20-18-1.05263-7.49512-0.0759388-3.12014-6.74561-inf
1281525-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1291535-20-18-1.05263-7.49512-0.0771319-3.1364-6.74561-inf
1301577-20-18-1.11111-7.63143-0.080197-3.17741-6.86829-inf
1311591-20-20-1.11111-7.63143-0.0805445-3.18199-7.63143-inf
1321645-20-18-1.05263-7.49512-0.0756688-3.11644-6.74561-inf
1331682-20-20-1.81818-8.99289-0.136857-3.79701-8.99289-inf
1341685-20-20-2.22222-9.615-0.169308-4.07611-9.615-inf
1351694-20-16-1-7.36806-0.0745673-3.10125-5.89445-inf
1361702-20-20-2.5-10-0.176794-4.13532-10-inf
1371706-20-18-2.5-10-0.184956-4.198-9-inf
1381717-20-16-3.33333-11.0064-0.23232-4.52949-8.80514-inf
1391750-20-18-0.869565-7.03268-0.0642414-2.95093-6.32941-inf
1401768-20-20-0.444444-5.62288-0.0335125-2.3755-5.62288-inf
1411808-20-20-2-9.28318-0.140687-3.83211-9.28318-inf
1421854-20-20-1.33333-8.1096-0.0960007-3.37374-8.1096-inf
1431869-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1441897-20-20-1.11111-7.63143-0.0805445-3.18199-7.63143-inf
1451908-20-16-1.53846-8.50581-0.112273-3.55449-6.80465-inf
1462008-20-18-1.17647-7.77822-0.0853512-3.24407-7.0004-inf
1472033-20-18-1.11111-7.63143-0.0812176-3.19083-6.86829-inf
1482034-20-20-0.869565-7.03268-0.066361-2.98303-7.03268-inf
1492046-20-20-1.11111-7.63143-0.081874-3.1994-7.63143-inf
1502075-20-20-1.11111-7.63143-0.0811867-3.19042-7.63143-inf
1512188-20-20-1.42857-8.29827-0.107406-3.50237-8.29827-inf
1522191-20-20-1.11111-7.63143-0.0812038-3.19065-7.63143-inf
1532202-20-20-0.833333-6.93361-0.06165-2.9107-6.93361-inf
1542247-20-20-1.53846-8.50581-0.118917-3.62328-8.50581-inf
1552268-20-18-2.22222-9.615-0.16372-4.03076-8.6535-inf
1562322-20-20-1.17647-7.77822-0.0860919-3.25342-7.77822-inf
1572352-20-20-1.66667-8.7358-0.118886-3.62296-8.7358-inf
1582383-20-16-0.952381-7.2492-0.0683887-3.01311-5.79936-inf
1592384-20-16-0.952381-7.2492-0.0683887-3.01311-5.79936-inf
1602390-20-16-1.11111-7.63143-0.0792444-3.16477-6.10514-inf
1612507-20-16-1.81818-8.99288-0.133182-3.76272-7.19431-inf
1622515-20-20-2.5-10-0.17824-4.14657-10-inf
1632516-20-18-5-12.5992-0.212341-4.39573-11.3393-inf
1642522-20-18-1.42857-8.29827-0.105158-3.47777-7.46844-inf
1650000001122-19.9999-5.99985-0.999993-7.36801-0.0734624-3.08584-2.21036-inf
1660000005723-19.9999-13.9999-0.952376-7.24917-0.0700935-3.03793-5.07441-inf
16784-19.9999-17.9999-1.17646-7.77818-0.0876443-3.27285-7.00036-inf
168172-19.9999-15.9999-3.99999-11.696-0.277538-4.8061-9.35681-inf
169491-19.9999-13.9999-1.81818-8.99285-0.131454-3.74637-6.29499-inf
1701428-19.9999-13.9999-1.81818-8.99286-0.134994-3.7797-6.29499-inf
1710000002026-19.9998-13.9998-0.606053-6.23524-0.0437934-2.59708-4.36465-inf
1720000001184-19.9998-11.9998-1.66665-8.73574-0.121836-3.65266-5.24142-inf
1730000006591-19.9998-13.9998-0.606055-6.23527-0.0437936-2.59709-4.36467-inf
1740000006591-19.9998-13.9998-0.606055-6.23527-0.0437936-2.59709-4.36467-inf
1750000005721-19.9998-11.9998-0.869559-7.03262-0.0642322-2.95077-4.21955-inf
1760000002793-19.9998-9.99982-1.66665-8.73573-0.114843-3.58139-4.36783-inf
17749-19.9998-17.9998-2.2222-9.61488-0.166465-4.05313-8.65338-inf
1781382-19.9998-9.99977-0.909081-7.13758-0.0666091-2.98672-3.56875-inf
1792123-19.9998-9.99984-0.952373-7.24914-0.0698733-3.03474-3.62454-inf
1802284-19.9998-15.9998-3.99995-11.6959-0.221776-4.45986-9.35672-inf
181455-19.9997-15.9997-1.81815-8.99274-0.134954-3.77929-7.19416-inf
1821910-19.9996-15.9996-1.42854-8.2981-0.104076-3.46575-6.63845-inf
183494-19.9995-17.9995-2.49994-9.99975-0.184951-4.19789-8.99975-inf
1840000004891-19.9993-11.9993-0.588214-6.17335-0.04231-2.56738-3.70392-inf
1850000000299-19.9992-13.9992-0.606037-6.23507-0.0437922-2.59701-4.36448-inf
1865003-19.9992-17.9992-0.645135-6.36636-0.0470919-2.66066-5.7297-inf
1875004-19.9991-15.9991-0.645133-6.36635-0.0468693-2.65646-5.09303-inf
188806-19.9991-11.9991-0.952336-7.24886-0.0703454-3.04148-4.34918-inf
18920110408181639f_ddd-19.999-13.999-0.60603-6.235-0.0437917-2.59698-4.3644-inf
19020110408181639f_ddd-19.999-13.999-0.60603-6.235-0.0437917-2.59698-4.3644-inf
19120110408181639f_ddd-19.999-13.999-0.60603-6.235-0.0437917-2.59698-4.3644-inf
1921429-19.999-13.999-1.9999-9.28272-0.149057-3.90652-6.49776-inf
1930000005316-19.9989-13.9989-0.588204-6.17325-0.0423093-2.56734-4.32118-inf
1942073-19.9989-13.9989-1.53838-8.50536-0.116155-3.59488-5.95362-inf
19520110407235928f_ddd-19.9988-13.9988-0.606023-6.23494-0.0437913-2.59696-4.36434-inf
19620110407235928f_ddd-19.9988-13.9988-0.606023-6.23494-0.0437913-2.59696-4.36434-inf
1971501-19.9987-13.9987-1.11104-7.63092-0.0829001-3.21257-5.34149-inf
1980000006590-19.9985-13.9985-0.606015-6.23485-0.0437907-2.59692-4.36426-inf
1991594-19.9984-11.9984-1.53834-8.50514-0.112237-3.55394-5.10282-inf
2000000002278-19.9982-13.9982-0.606007-6.23477-0.0437901-2.59689-4.36417-inf

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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