Protein sequence
Chain A:
LGSMEDXTKIEKIGEGTXGVVXKGRHKTTGQVVAMKKIRLESEEEGVPSTAIREISLLKELRHPNIVSLQDVLMQDSRLXLIFEFLSMDLKKXLDSIPPGQXMDSSLVKSXLXQILQGIVFCHSRRVLHRDLKPQQNLLIDDKGTIKLADFGLARAFGIPIRVXTHEVVTLWXRSPEVLLGSARXSTPVDIWSIGTIFAELATKKPLFHGDSEIDQLFRIFRALGTPNNEVWPEVESLQDXKNTFPKWKPGSLASHVKNLDENGLDLLSKMLIXDPAKRISGKMALNHPXFND

Chain B:
SSEXVKDIXAXLRQLEEEQAVRPKXLLGREVTGNMRAILIDWLVQVQMKFRLLQETMXMTVSIIDRFMQNNSVPKKMLQLVGVTAMFIASKXEEMXPPEIGDFAFVTDNTXTKHQIRQMEMKILRALNFGLGRPLPLHFLRRASKIGEVDVEQHTLAKXLMELTMLDXDMVHFPPSQIAAGAFSLALKILDNGEWTPTLQHXLSXTEESLLPVMQHLAKNVVMVNQGLTKHMTVKNKXATSKHAKISTLPQLNSALVQDLAKAV

Chain C:
MAHKQIXXSDKXFDEHXEXRHVMLPREELSKQVPKTHLMSEEEWRRLGVQQSLGWVHXMIHEPEPHILLFRRPLP

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.C:\Users\Khattab\Downloads\B17\5agw\Newfolder3\lig2SE-PM3.pdb1530.81560.847.8376482.1723.34656198.676491.622inf
1(As2S2)30.000130.00011523.81110.2727186.2611323.8111inf
2ethanol808226.666755.46891.7365622.316456.8556inf
3Acetaldehyde80.000180.000126.666755.4691.8160422.651855.469inf
4hydrous_magnesium_silicate80.000180.000126.666755.4691.3095420.312755.469inf
5acetate13013032.581.89492.2017533.38581.8949inf
6CaCO313013432.581.89492.095932.841284.4148inf
72-propenal130.001132.00132.500381.89572.3188833.967183.1556inf
8dimethyl_disulfide130.003132.00332.500781.89681.3802528.572983.1567inf
9Calcium_sulfate18018436105.2651.8353139.0318107.604inf
103-buten-2-one180.002182.00236.0004105.2662.5682343.6579106.436inf
11Crotonaldehyde180.003182.00336.0006105.2662.5682443.6582106.436inf
12dimethyl_trisulfide180.004184.00436.0008105.2671.425835.8817107.606inf
13ethyl_methyl_disulfide180.009184.00936.0018105.271.6634637.7746107.609inf
14Isobutanol180.121184.12136.0242105.3352.4301342.8798107.675inf
151-Butanol180.178186.17836.0356105.3692.4308942.8933108.877inf
16butyraldehyde181.166185.16636.2332105.9472.5125743.5269108.286inf
17diacetyl23023238.3334126.5742.6716952.0892127.675inf
18crotonic_acid230.003232.00338.3339126.5762.7033852.2948127.676inf
19dimethyl_tetrasulfide230.004236.00438.334126.5761.4528942.5175129.878inf
20methyl_cis-1-propenyl_disulfide230.004234.00438.334126.5761.9131346.602128.777inf
21Prenol230.004234.00438.3341126.5762.6704352.0816128.778inf
22allyl_methyl_disulfide230.007236.00738.3345126.5781.9131546.6027129.88inf
23Allyl_isothiocyanate230.008234.00838.3346126.5782.319849.6949128.779inf
24ethyl_methyl_trisulfide230.013236.01338.3355126.5811.6397444.2683129.883inf
25ethyl_acetate230.014234.01438.3357126.5822.6107151.6919128.783inf
262_3-butanediol230.023236.02338.3372126.5872.5524151.3056129.889inf
27methyl_propyl_disulfide230.077236.07738.3461126.6161.8821746.3591129.918inf
282-methyl-3-buten-2-ol230.098234.09838.3496126.6282.6715252.1028128.829inf
291_3-Butanediol230.124238.12438.354126.6422.5535351.328131.045inf
30isoamyl_alcohol230.254236.25438.3757126.7142.6121951.7377130.016inf
31n-amyl_alcohol230.281238.28138.3802126.7292.612551.7437131.131inf
323-Butenoic_acid231.355235.35538.5592127.322.7192752.6022129.521inf
33beta-alanine232.509238.50938.7516127.9552.6395152.2559131.257inf
34Butanoic_acid232.561236.56138.7601127.9832.6701752.4651130.184inf
351-methyl-cyclohexene28028040146.3722.9116361.1154146.372inf
364-pyridinamine28028040146.3722.9749961.5555146.372inf
37bicyclo_[3.2.0]_hept-6-ene28028040146.3722.9739861.5486146.372inf
38cyclohexanol28028240146.3722.7956460.2928147.418inf
39Fe3O428028840146.3721.2092445.5977150.554inf
40phenol28028240146.3722.975361.5577147.418inf
41Toluene28028040146.3723.0390561.9943146.372inf
422-methoxy-1H-pyrrole280.004282.00440.0006146.3742.8831960.9164147.42inf
43furfural280.004282.00440.0005146.3742.9142261.134147.42inf
442_4-hexadienal280.005284.00540.0008146.3752.9129661.1255148.466inf
45methyl_trans-1-propenyl_trisulfide280.005286.00540.0008146.3751.8387152.4342149.512inf
46allyl_methyl_trisulfide280.008288.00840.0012146.3771.8387252.4348150.559inf
47methyl_cis-1-propenyl_trisulfide280.009286.00940.0013146.3771.8387352.4349149.513inf
48ethyl_trans-1-propenyl_disulfide280.011286.01140.0016146.3782.0857454.6853149.515inf
49diallyl_sulfide280.014288.01440.002146.382.4519657.7153150.562inf
502-ethyl-furan280.015282.01540.0022146.382.9130661.1277147.426inf
51ethyl_cis-1-propenyl_disulfide280.022286.02240.0031146.3842.0858254.6874149.52inf
52(Z)-3-hexen-1-ol280.031288.03140.0045146.3892.7959560.2995150.571inf
533-hexen-1-ol280.031288.03140.0044146.3882.7959460.2994150.57inf
542-hexenal280.076286.07640.0109146.4122.8538460.7194149.549inf
55methyl_propyl_trisulfide280.081288.08140.0116146.4151.8151752.219150.597inf
56(Z)-3-Hexanol280.238288.23840.034146.4972.7428159.9446150.679inf
572-furanmethanol280.246284.24640.0351146.5012.8567960.7648148.592inf
584-methyl-1-pentanol280.36288.3640.0514146.562.74459.9706150.742inf
591-hexanol280.392290.39240.056146.5772.7443159.9774151.805inf
60Hexanal281.394289.39440.1992147.1012.8095660.5931151.283inf
613-methyl-butanoic_acid282.616286.61640.3737147.742.794860.6617149.831inf
622-propene-1-sulfinothioic_acid_S-methyl_ester288.557294.55741.2224150.8452.1182556.0807153.982inf
631_2-dimethyl-benzene33033041.251653.1085169.6937165inf
641_4-Benzenediamine33033041.251653.0514969.2649165inf
652_4-pyrimidinedione33033041.251652.9440168.442165inf
662-methyl-phenol33033241.251653.0517769.267166inf
673-methyl-phenol33033241.251653.0517769.267166inf
68bicyclo[4.2.0]octa-1_3_5-triene33033041.251653.1686970.1406165inf
69catechol33033441.251652.9970668.8506167inf
70glucosinalbin33033241.251653.0517769.267166inf
71hydroquinone33033441.251652.9970668.8506167inf
72p-xylene33033041.251653.1085269.6937165inf
73Resorcinol33033441.251652.9970668.8506167inf
74styrene33033241.251653.1686970.1406166inf
755-methyl-_2-furancarboxaldehyde330.004332.00441.2505165.0022.9970968.8513166.002inf
76benzaldehyde330.004332.00441.2505165.0023.1097869.7037166.002inf
77fumaric_acid330.006334.00641.2508165.0032.8933768.0481167.003inf
78allyl_trans-1-propenyl_disulfide330.007338.00741.2508165.0032.256362.6346169.003inf
79Diallyl_disulfide330.011340.01141.2514165.0062.2563462.6355170.006inf
802_4-heptadienal330.012336.01241.2515165.0062.9960268.8444168.006inf
81allyl_cis-1-propenyl_disulfide330.015338.01541.2519165.0072.2563662.6362169.007inf
82ethyl_pyruvate330.015336.01541.2518165.0072.8421667.6454168.007inf
83ethyl-pyrazine330.018332.01841.2522165.0093.0516569.2686166.009inf
845-hydroxymethyl-5H-furan-2-one330.023334.02341.2529165.0122.8924568.0432167.012inf
85D-threitol330.038344.03841.2547165.0192.7025766.5224172.019inf
86erythritol330.042344.04241.2553165.0212.7026166.5234172.021inf
87isobutyl_acetate330.131336.13141.2663165.0652.8421367.661168.065inf
882-cyclopropylthiophene330.378332.37841.2972165.1892.6601766.2182166.189inf
892-Heptanol330.406340.40641.3007165.2032.8434767.7092170.203inf
90butyl-cyclobutane330.474336.47441.3093165.2372.9451968.5166168.237inf
911-heptanol330.504342.50441.313165.2522.8443267.7295171.252inf
92benzyl_alcohol331.344335.34441.418165.6723.064269.5491167.672inf
93betaine331.377335.37741.4221165.6882.828767.7242167.688inf
942-Heptanone331.389339.38941.4236165.6942.9022868.308169.694inf
95heptanal331.502341.50241.4378165.7512.9032868.3315170.751inf
96hexanoic_acid332.788340.78841.5985166.3942.8900968.4042170.394inf
97succinic_acid335.006341.00641.8758167.5032.8861968.6769170.503inf
982_3-dihydro-1H-indene38038042.2222182.6853.2157177.4369182.685inf
992_3-dimethyl-phenol38038242.2222182.6853.1106776.5844183.646inf
1003_3_5-trimethyl_cyclohexene38038042.2222182.6853.0591476.1591182.685inf
1014-Methyl_catechol38038442.2222182.6853.0612176.1763184.608inf
102benzoate38038242.2222182.6853.1376476.8052183.647inf
103coumaran38038042.2222182.6853.1628777.0104182.685inf
104gamma-lactone38038242.2222182.6852.9199374.986183.646inf
105indole38038042.2222182.6853.2438277.6619182.685inf
106Maltol38038242.2222182.6853.0132975.7768183.646inf
107nor-psi-tropine38038242.2222182.6852.987875.5625183.646inf
108Orcinol38038442.2222182.6853.0612176.1763184.608inf
109pyrogallic_acid38038642.2222182.6853.0132975.7768185.569inf
110thymine38038042.2222182.6853.0130575.7747182.685inf
1114-Hydroxybenzaldehyde380.003384.00342.2226182.6863.1117776.5939184.609inf
1122-Hydroxy-benzaldehyde380.004384.00442.2226182.6873.1117776.5939184.61inf
113benzamide380.005382.00542.2228182.6873.1370176.8006183.649inf
114Allitridum380.014392.01442.2238182.6922.1310867.515188.461inf
1151-Deoxy-D-lyxitol380.035394.03542.2261182.7022.7913873.8735189.432inf
116gamma-guanidinooxypropylamine380.138392.13842.2376182.7512.87674.6261188.52inf
1172-deoxy-D-ribitol380.153396.15342.2393182.7592.7922573.8965190.451inf
118heptenoic_acid380.194388.19442.2437182.7782.9899375.6061186.624inf
1196-hydroxymethyl-3-pyridinol380.245386.24542.2494182.8033.0388976.0234185.687inf
1205-(hydroxymethyl)-2-furaldehyde380.254386.25442.2505182.8073.0153175.8275185.692inf
1212-Octenal_(E)380.303390.30342.2559182.8313.0136975.8204187.638inf
122morillol380.401392.40142.2668182.8782.9670675.4404188.647inf
1233-octanol380.461392.46142.2734182.9062.9215975.0607188.675inf
1244-methyl-1-heptanol380.593392.59342.2882182.972.9226175.0869188.739inf
125(S)-3-Ethyl-4-methylpentanol380.599390.59942.2888182.9732.9226575.088187.78inf
1266-methyl-1-heptanol380.6392.642.2889182.9742.9226675.0883188.743inf
1271-octanol380.632394.63242.2924182.9892.922975.0944189.719inf
128n-nonane380.663392.66342.2959183.0042.9681375.484188.773inf
1296-methyl-5-hepten-2-one381.127387.12742.3474183.2273.0202175.9846186.111inf
130methyl_4-methylvalerate381.286389.28642.3651183.3032.9288775.2316187.149inf
1314-hydroxybenzyl_alcohol381.344387.34442.3716183.3313.0720376.4457186.216inf
132beta-phenyl_ethyl_alcohol381.37387.3742.3745183.3443.1218976.8606186.228inf
1332-Ethyl-hexenal381.42389.4242.38183.3683.0225476.0431187.214inf
1346-methylheptanal381.574391.57442.3971183.4422.9762175.6728188.249inf
135octanal381.609393.60942.401183.4582.9764875.6798189.227inf
1363-Methoxyphenol382.108386.10842.4565183.6983.0781976.5989185.621inf
137pyroglutamic_acid382.183384.18342.4648183.7342.9832975.8134184.696inf
138L-pyroglutamic_acid382.186384.18642.4651183.7362.9833175.8139184.697inf
1392-methoxyphenol382.402386.40242.4891183.843.0805676.6578185.763inf
1404-Octanone382.449392.44942.4943183.8622.9830375.8463188.67inf
1415-hexenyl-oxirane382.529392.52942.5032183.9013.0313276.2642188.708inf
142phenylacetaldehyde382.694386.69442.5215183.983.1852977.5563185.903inf
143Heptanoic_acid382.907392.90742.5452184.0822.9642775.7474188.89inf
144succinic_acid_methyl_ester383.617391.61742.6241184.4242.9260175.5133188.27inf
145alpha-(methylenecyclopropyl)glycine383.742389.74242.638184.4843.0423376.5177187.368inf
146methyltartronic_acid383.781389.78142.6424184.5032.9058575.3611187.387inf
1472_4-Heptanedione383.855391.85542.6506184.5382.9949876.1336188.384inf
1485-hydroxy-4-oxo-pentanoic_acid384.714394.71442.746184.9512.9343775.7292189.759inf
149allicin388.58398.5843.1755186.812.394871.2432191.617inf
1502-propene-1-sulfinothioic_acid_S-(E)-1-propenyl_ester388.582396.58243.1758186.8112.3948171.2435190.657inf
151(1R)-(+)-alpha-pinene43043043199.5883.1564783.5692199.588inf
152(1R)-(+)-beta-pinene43043043199.5883.1564783.5692199.588inf
153(1S)-6_6-dimethyl-2-methylene-bicyclo[3.1.1]heptane43043043199.5883.1564783.5692199.588inf
154(1S)-(-)-alpha-pinene43043043199.5883.1564783.5692199.588inf
155(+)4-Carene43043043199.5883.1564783.5692199.588inf
156(+)-4-carene43043043199.5883.1564783.5692199.588inf
1571_5_5-Trimethyl-6-methylene-cyclohexene43043043199.5883.1564783.5692199.588inf
1581H-Benzimidazole-2-amine43043043199.5883.229384.207199.588inf
1591H-Indol-5-ol43043243199.5883.2295484.2091200.517inf
1601-Methyl-4-(1-methylethylidene)-cyclohexene43043043199.5883.1564783.5692199.588inf
1612_3-dihydro-2_5-dihydroxy-6-methyl-4H-pyran-4-one43043443199.5882.9835482.0143201.445inf
1622_3-dihydro-3_5-dihydroxy-6-methyl-4H-pyran-4-one43043443199.5882.9835482.0143201.445inf
1632alpha_3beta-dihydroxynortropane43043443199.5883.0031382.1934201.445inf
1642beta_3beta-dihydroxynortropane43043443199.5883.0031382.1934201.445inf
1652-Carene43043043199.5883.1564783.5692199.588inf
1662-hydroxy_purine43043243199.5883.1589383.5909200.517inf
1672-Methyl-benzoxazole43043043199.5883.2295484.2091199.588inf
1683_6_6-trimethyl-cyclohex-2-enol43043243199.5883.0666582.7689200.517inf
1693_7_7-trimethyl-1_3_5-cycloheptatriene43043043199.5883.2038983.9856199.588inf
1703beta_6exo-dihydroxynortropane43043443199.5883.0031382.1934201.445inf
1713-carene43043043199.5883.1564783.5692199.588inf
1724_4_6_6-tetramethyl-bicyclo[3.143043043199.5883.1564783.5692199.588inf
1734-hydroxyacetophenone43043443199.5883.1584283.5864201.445inf
1746_6-Dimethyl-bicyclo[3.1.1]heptan-2-one43043043199.5883.1113983.1694199.588inf
175Adenine43043043199.5883.1818983.7929199.588inf
176alpha-fenchene43043043199.5883.1564783.5692199.588inf
177camphene43043043199.5883.1564783.5692199.588inf
178delta3-carene43043043199.5883.1564783.5692199.588inf
179Tetramethylpyrazine43043043199.5883.1572283.5758199.588inf
180uracil43043043199.5883.0682782.7835199.588inf
1814-hydroxy_benzoic_acid430.001434.00143.0001199.5893.1361883.3898201.445inf
1821-Methyl-4-(1-methylethenyl)-benzene430.002432.00243.0002199.5893.2527684.4107200.517inf
1832_6-Dimethyl-2_4_6-octatriene430.003434.00343.0003199.5893.1564983.5697201.446inf
1843_4-Dihydroxybenzaldehyde430.003436.00343.0003199.593.113383.1869202.375inf
185methyl_nicotinate430.004434.00443.0004199.593.135683.3851201.447inf
1861_3_8-p-menthatriene430.005432.00543.0005199.5913.2039283.9865200.519inf
187allo-ocimene430.005434.00543.0005199.5913.1565183.5702201.447inf
1883-hydroxybenzoic_acid430.006434.00643.0006199.5913.1362183.3908201.448inf
189cis-alloocimene430.006434.00643.0006199.5913.1565283.5704201.448inf
190guvacoline430.006434.00643.0006199.5913.0460682.584201.448inf
191cinnamyl_alcohol430.007436.00743.0007199.5923.2049483.9957202.377inf
192methyl_benzoate430.007434.00743.0007199.5923.1584783.5878201.448inf
193trigonelline430.007432.00743.0007199.5923.1356383.3858200.52inf
194cinnamaldehyde430.009434.00943.0009199.5933.2538584.4211201.449inf
1951-(2-Hydroxyphenyl)-ethanone430.01434.0143.001199.5933.158583.5884201.45inf
196(Z)-3_7-dimethyl-1_3_6-octatriene430.011436.01143.0011199.5933.1565583.5714202.378inf
197Salicylic_acid430.012434.01243.0012199.5943.1362683.392201.451inf
198(E)-beta-ocimene430.014436.01443.0014199.5953.1565883.572202.38inf
199beta-Terpinene430.014432.01443.0014199.5953.1565783.5719200.523inf
200p-mentha-1(7)_2_8-trien430.014432.01443.0014199.5953.2039983.9884200.523inf

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)
Send an email notice when De novo finished
Email :