Protein sequence
Chain A:
ESHQXQTEVTRLMDIIVNSLXTQKEVFLRELISNAADALEKIRFLSLSDESVLGEEKKLEIRISANKEKNILSITDTGIGMTKVDLINNLGTIAKSGTSNFLEAISKSGGDMSLIGQFGVGFXSAFLVADKVIVXTKNNDDEQXIWESTADAKFTIXKDPRGATLKRGTRISLHLKEDATNLLNDKKLMDLISKXSQFIQFPIXLLHENVXTEEVLADIAKDMVNDPNXDSVKVEETDDPNKKTRTVEKKVKKWTLMN

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.MOL013334-58.1996-58.1996-3.23331-22.2073-0.234383-9.25952-22.2073-3.23331
11-hexadecyne-68.705-42.705-4.29406-27.2656-0.308926-11.3399-16.9475-4.29406
2tanshindiol C-64.3796-60.3796-2.79911-22.638-0.206141-9.489-21.2315-2.68248
3n-butyl-alpha-d-mannopyranside-62.4372-44.4372-3.90232-24.7782-0.264273-10.0998-17.6349-3.12186
4lismol-60.14-56.14-3.75875-23.8666-0.27294-9.95706-22.2792-3.75875
5beta-himachalene-56.8895-56.8895-3.79263-23.0676-0.278404-9.65858-23.0676-3.79263
66-(2-hydroxy-phenyl)-4-methoxy-2-pyrone-54.3583-48.3583-3.39739-21.5721-0.249121-9.02916-19.191-3.39739
7trans-p-mentha-2_8-dienol-52.8669-48.8669-4.80608-23.7713-0.347288-9.90114-21.9727-4.80608
81-(2_4-Dimethylphenyl)-1-propanone-51.2851-47.2851-4.27376-22.4008-0.316142-9.40347-20.6537-4.27376
9koparin-48.7664-38.7664-2.21665-17.4039-0.162416-7.28266-13.8351-2.12028
10capillarisin-33.8743-21.8743-1.4728-11.9114-0.107111-4.97193-7.69176-1.35497

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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