Protein sequence
Chain A:
NTCQLXIQTDHLFFKXXGTREAVIAQISSHVKAIDTIXQTTDFSGIRQISFMVKRIRINTTADEKDPTNPFRFPNIGVEKFLELNSEQNHDDXCLAXVFTDRDFDDGVLGLAWVGAPSGSSGGICEKSKLXSDGKKKSLNTGIITVQNXGSHVPPKVSHITFAHEVGHNFGSPHDSGTECTPGESKNLGQKENGNXIMXARATSGDKLNNNKFSLCSIRQISQVLEKKRNNCFVESGQPICGNGMVEQGEECDCGXSDQCKDECCFDANQPEGRKCKLKPGKQCSPSQGPCCTAQCAFKSKSEKCRDDSDCAREGICNGFTALCPASDPKPQFTDCNRHTQVCINGQCAGSICEKXGLEECTCAKELCHVCCMKKMDPSTCASTGSVQWSRHFSGRTITLQPGSPCNDFRGXCDVFMRCR

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
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30000002591-20-20-0.833333-6.93361-0.0624391-2.92307-6.93361-inf
40000002591-20-20-0.833333-6.93361-0.0624391-2.92307-6.93361-inf
50000002591-20-20-0.833333-6.93361-0.0624391-2.92307-6.93361-inf
60000002591-20-20-0.833333-6.93361-0.0624391-2.92307-6.93361-inf
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87684-20-20-1.17647-7.77822-0.0876286-3.27267-7.77822-inf
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140000002572-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
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197684-20-20-1.17647-7.77822-0.0876286-3.27267-7.77822-inf
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217684-20-20-1.17647-7.77822-0.0876286-3.27267-7.77822-inf
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237679-20-18-2-9.28318-0.144804-3.86913-8.35486-inf
240000002517-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
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260000002451-20-20-1.17647-7.77822-0.0908166-3.31188-7.77822-inf
277669-20-16-0.625-6.29961-0.0451773-2.62418-5.03968-inf
287669-20-16-0.625-6.29961-0.0451773-2.62418-5.03968-inf
290000002437-20-16-2-9.28317-0.146903-3.88774-7.42653-inf
300000002437-20-16-2-9.28317-0.146903-3.88774-7.42653-inf
310000002430-20-16-2-9.28317-0.146813-3.88694-7.42653-inf
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340000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
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370000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
380000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
390000002412-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
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480000002332-20-20-0.8-6.8399-0.0598076-2.88141-6.8399-inf
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527650-20-18-0.769231-6.75106-0.0547322-2.79748-6.07596-inf
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540000002284-20-10-0.689655-6.50975-0.048732-2.69127-3.25487-inf
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577647-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-inf
587646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
597646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
607646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
617646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
620000002248-20-20-0.8-6.8399-0.0598197-2.88161-6.8399-inf
637646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
640000002238-20-9.99997-1.11111-7.63142-0.0839524-3.22624-3.8157-inf
657646-20-18-0.833333-6.93361-0.0599927-2.88438-6.24025-inf
660000002230-20-18-1.33333-8.1096-0.0989325-3.40774-7.29864-inf
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687645-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-inf
697645-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-inf
700000002209-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
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730000002209-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
747645-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-inf
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767645-20-18-0.833333-6.93361-0.0596321-2.87859-6.24025-inf
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780000002176-20-20-2-9.28318-0.146813-3.88694-9.28318-inf
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1000000002159-20-20-1.81818-8.99289-0.133145-3.76237-8.99289-inf
1010000002138-20-20-1.42857-8.29827-0.105129-3.47745-8.29827-inf
1020000002137-20-18-0.833333-6.93361-0.0598015-2.88131-6.24025-inf
1030000002133-20-20-2.22222-9.615-0.166467-4.05318-9.615-inf
1040000002125-20-18-1.25-7.93701-0.0899451-3.30126-7.1433-inf
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1070000002124-20-8-0.689655-6.50975-0.0484938-2.68688-2.6039-inf
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1090000002120-20-18-2.5-10-0.184956-4.198-9-inf
1107628-20-18-1.11111-7.63143-0.0818565-3.19917-6.86829-inf
1110000002112-20-20-0.740741-6.66667-0.0548799-2.8-6.66667-inf
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1140000002088-20-18-1.05263-7.49512-0.0756539-3.11624-6.74561-inf
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1197623-20-20-1.25-7.93701-0.0920556-3.32688-7.93701-inf
1200000002045-20-18-2.85714-10.4552-0.205939-4.35111-9.40964-inf
1210000002045-20-18-2.85714-10.4552-0.205939-4.35111-9.40964-inf
122829-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
1230000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1240000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1250000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1260000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1270000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1280000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1290000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1300000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1310000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1320000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1330000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1340000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1350000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1360000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1370000002021-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
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1410000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
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1430000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1440000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1450000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1460000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1470000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1480000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1490000002003-20-18-1.25-7.93701-0.090768-3.31129-7.1433-inf
1500000001996-20-16-1.17647-7.77822-0.0839074-3.22567-6.22258-inf
1510000001996-20-16-1.17647-7.77822-0.0839074-3.22567-6.22258-inf
1520000001993-20-20-1.11111-7.63143-0.083248-3.2172-7.63143-inf
153829-20-16-2.22222-9.615-0.163776-4.03122-7.692-inf
1540000001934-20-16-1-7.36806-0.0713364-3.05579-5.89445-inf
1550000001930-20-18-1.05263-7.49512-0.0762352-3.1242-6.74561-inf
1560000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1570000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1580000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1590000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
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1610000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1620000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1630000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1640000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1650000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1660000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1670000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1680000001905-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
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1830000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1840000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1857606-20-18-0.8-6.8399-0.0577354-2.84774-6.15591-inf
1860000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1870000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1880000001833-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
1890000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1900000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1910000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1920000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1930000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1940000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1957605-20-16-0.769231-6.75106-0.0551864-2.8052-5.40085-inf
1960000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1970000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1980000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
1990000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
2000000001831-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-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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