Protein sequence
Chain A:
MRCIGISNRDFVEGVSGGSWVDIVLEHGSCVTTMAKNKPTLDFELIKTEAKQPATLRKXCIEAKLTNTTTESRCPTQGEPTLNEEQDKRFVCKHSMVDRGWGNGCGLFGKGGIVTCAMFTCKKNMEGKIVQPENLEXTVVITPHSGEEHAVGNDTGKHGKEVKITPQSSITEAELTGXGTVTMECSPRTGLDFNEMVLLQMKDKAWLVHRQWFLDLPLPWLPGADTQGSNWIQKETLVTFKNPHAKKQDVVVLGSQEGAMHTALTGATEIQMSSGNLLFTGHLKCRLRMDKLQLKGMSXSMCTGKFKVVKEIAETQHGTIVIRVQXEGDGSPCKIPFEIMDLEKRHVLGRLITVNPIVTEKDSPVNIEAEPPFGDSXIIIGVEPGQLKLNWFKKGSSIGG

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
10000004052-87.3697-73.3697-2.64757-27.2389-0.190472-11.3288-22.8742-2.5697
20000004035-84.6278-66.6278-2.56448-26.3841-0.184512-10.9736-20.7723-2.48905
30000004032-83.6055-67.6055-2.5335-26.0653-0.183883-10.8727-21.0771-2.61267
40000004033-82.7138-68.7138-2.58481-26.0532-0.187694-10.8693-21.6435-2.50648
57354-81.9981-47.9981-3.90467-29.721-0.274745-12.27-17.3974-3.56514
63240-81.9887-63.9887-2.34253-25.0648-0.167774-10.4091-19.562-2.21591
70000004042-80.6085-68.6085-2.51902-25.3901-0.183757-10.6089-21.6103-2.51902
82836-80.5353-70.5353-1.87291-22.9878-0.138458-9.64783-20.1334-1.83035
93248-80.1272-72.1272-4.00636-29.5191-0.294319-12.3631-26.5719-3.81558
105547-79.6489-69.6489-2.74651-25.9247-0.199798-10.8222-22.6698-2.74651
112835-79.5355-69.5355-2.7426-25.8878-0.200527-10.8251-22.6329-2.65118
122835-79.5292-69.5292-2.74239-25.8857-0.200511-10.8242-22.6309-2.65097
135554-79.3035-67.3035-2.7346-25.8123-0.19793-10.7572-21.9064-2.7346
142330-79.0172-69.0172-2.72473-25.7191-0.198213-10.7364-22.4642-2.82204
155553-78.8323-66.8323-2.71836-25.6589-0.196754-10.6933-21.7531-2.62774
160000004031-78.5195-58.5195-2.3094-24.2373-0.165409-10.0656-18.0637-2.12215
175551-77.8024-65.8024-2.68284-25.3237-0.194184-10.5536-21.4178-2.68284
180000006858-76.8038-66.8038-2.47754-24.449-0.179184-10.1864-21.2657-2.40012
190000004043-76.0245-66.0245-2.30377-23.7018-0.167953-9.90144-20.5842-2.30377
200000004026-75.7937-59.7937-1.99457-22.5444-0.144448-9.39706-17.7853-1.94343
210000004040-75.1781-59.1781-2.08828-22.768-0.150161-9.46774-17.9223-2.03184
225550-74.8571-64.8571-2.58128-24.365-0.188732-10.1884-21.1102-2.49524
230000004025-72.6573-52.6573-1.96371-21.8045-0.140096-9.04332-15.8025-1.86301
240000004019-71.9358-57.9358-1.94421-21.5879-0.14033-8.98834-17.3865-1.89305
253238-71.7783-59.7783-2.11113-22.1564-0.153159-9.2408-18.4523-2.05081
263237-70.3939-50.3939-1.90254-21.1252-0.135195-8.75005-15.1232-1.80497
275679-69.4478-53.4478-1.78071-20.4788-0.12797-8.51416-15.7607-1.7362
280000004044-69.1061-57.1061-2.09412-21.5449-0.151992-8.98707-17.8037-2.09412
290000004013-69.0357-53.0357-1.86583-20.7176-0.134145-8.61471-15.916-1.77015
300000004068-67.6474-57.6474-1.98963-20.8813-0.143752-8.69705-17.7945-1.98963
310000004070-67.3503-53.3503-1.98089-20.7896-0.141905-8.63426-16.4681-1.98089
320000004049-66.9342-56.9342-2.02831-20.8678-0.146606-8.69259-17.7501-1.96865
333241-66.7285-60.7285-3.9252-25.9514-0.286045-10.8397-23.618-3.70714
345546-66.1432-56.1432-2.2808-21.5288-0.165919-8.98716-18.2739-2.2808
353239-65.3054-47.3054-1.86587-19.9646-0.133635-8.29099-14.4618-1.76501
363245-62.1256-58.1256-1.67907-18.6439-0.121192-7.76257-17.4435-1.67907
370000004046-61.9105-49.9105-1.87608-19.3016-0.135007-8.02838-15.5604-1.8209
380000004065-61.7754-49.7754-1.81692-19.0688-0.130714-7.93081-15.3646-1.81692
393246-61.3008-55.3008-1.65678-18.3964-0.119115-7.64949-16.5958-1.65678
403247-60.1059-46.1059-1.58173-17.8781-0.114139-7.44313-13.7139-1.58173
410000004047-56.8681-40.8681-1.67259-17.554-0.119323-7.28037-12.6151-1.53697
427355-56.2426-50.2426-2.2497-19.2347-0.160981-7.9855-17.1827-2.2497
430000004061-54.5297-36.5297-1.29833-15.6874-0.0932639-6.52118-10.509-1.29833
440000004069-53.9291-35.9291-1.41919-16.0409-0.101246-6.65286-10.6869-1.3828
453244-52.9533-48.9533-1.60464-16.509-0.115984-6.87692-15.262-1.55745
460000004067-48.2459-32.2459-1.26963-14.3505-0.090921-5.9593-9.59137-1.26963
470000004066-46.8805-32.8805-1.2337-13.9443-0.0886846-5.79799-9.78011-1.2337
480000004048-39.5608-25.5608-1.06921-11.8722-0.0768777-4.93678-7.6708-1.06921

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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