Protein sequence
Chain A:
ETLVRPKPELLKLLKSVGAQKDTXTMKEVLFXLGQXIMTKRLXDEKQQHIVXCSNDLLGDLFGVPSFSVKEHRKIXTMIXRNLVVETLVRPKPELLKLLKSVGAQKDTXTMKEVLFXLGQXIMTKRLXDEKQQHIVXCSNDLLGDLFGVPSFSVKEHRKIXTMIXRNLVVETLVRPKPELLKLLKSVGAQKDTXTMKEVLFXLGQXIMTKRLXDEKQQHIVXCSNDLLGDLFGVPSFSVKEHRKIXTMIXRNLVV

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
1(As2S2)80804063.4960.72724616.696363.49640
2Acetaldehyde13013043.333390.1372.9510636.809190.13743.3333
3ethanol13013243.333390.1372.8219236.264191.523743.3333
4hydrous_magnesium_silicate13013043.333390.1372.1280133.008190.13765
52-propenal18018245113.3933.2107347.0309114.65345
6acetate18018045113.3933.0485746.2254113.39360
7CaCO318018445113.3932.9020145.4724115.91390
8dimethyl_disulfide18018245113.3931.9110739.5616114.65360
93-buten-2-one23023246.0001134.5053.2815955.7846135.67546.0001
10Calcium_sulfate23023446134.5052.3451249.8739136.84476.6667
11Crotonaldehyde23023246134.5053.2815955.7845135.67457.5
12dimethyl_trisulfide230.004234.00446.0008134.5071.8218445.8487136.84657.501
13ethyl_methyl_disulfide230.011234.01146.0021134.5112.1255248.2674136.8557.5027
14Isobutanol230.121234.12146.0241134.5753.104754.7827136.91557.5302
151-Butanol230.172236.17246.0345134.6063.105454.795138.11457.5431
16butyraldehyde231.167235.16746.2335135.1883.2060355.5401137.52757.7919
17crotonic_acid28028246.6667154.093.2910263.6623155.19170
18diacetyl28028246.6667154.093.2524963.4129155.19156.0001
19Prenol280.003284.00346.6672154.0923.2509463.4032156.29356.0006
20dimethyl_tetrasulfide280.005286.00546.6675154.0931.7687451.7604157.39556.001
21allyl_methyl_disulfide280.006286.00646.6676154.0932.3290356.7331157.39556.0012
22methyl_cis-1-propenyl_disulfide280.008284.00846.6679154.0942.3290556.7335156.29556.0015
23Allyl_isothiocyanate280.009284.00946.6681154.0952.8240960.4979156.29670.0021
24ethyl_methyl_trisulfide280.015286.01546.6692154.0981.996253.8918157.456.0031
25ethyl_acetate280.016284.01646.6694154.0993.1782462.929156.356.0032
262_3-butanediol280.02286.0246.67154.1013.1071962.4572157.40370.0051
27methyl_propyl_disulfide280.078286.07846.6797154.1332.2912256.4341157.43593.3595
282-methyl-3-buten-2-ol280.089284.08946.6815154.1393.2519363.4227156.3446.6815
291_3-Butanediol280.123288.12346.6871154.1573.1083362.48158.5656.0246
30isoamyl_alcohol280.26286.2646.7101154.2333.179562.9739157.53556.0521
31n-amyl_alcohol280.284288.28446.7139154.2463.1797662.9791158.64956.0567
323-Butenoic_acid281.349285.34946.8916154.8333.3068863.9691157.03470.3373
33beta-alanine282.509288.50947.0849155.4713.2071263.4931158.77356.5018
34Butanoic_acid282.56286.5647.0933155.4993.2442363.7447157.770.6399
351-methyl-cyclohexene33033047.1429172.513.4315672.0289172.5147.1429
362-methoxy-1H-pyrrole33033247.1429172.513.39871.7933173.55647.1429
374-pyridinamine33033047.1429172.513.5062472.5476172.5147.1429
38bicyclo_[3.2.0]_hept-6-ene33033047.1429172.513.5050472.5394172.5166
39cyclohexanol33033247.1429172.513.2948671.0594173.55655
40Fe3O433033847.1429172.511.4251853.7402176.69282.5
41furfural33033247.1429172.513.4345772.0499173.55682.5
42phenol33033247.1429172.513.5066172.5502173.55655
43Toluene33033047.1429172.513.5817473.0646172.5147.1429
44methyl_cis-1-propenyl_trisulfide330.005336.00547.1436172.5132.1670461.7972175.64947.1436
452_4-hexadienal330.009334.00947.1441172.5153.4331572.0412174.60647.1441
46allyl_methyl_trisulfide330.01338.0147.1443172.5152.1670761.7981176.69755.0016
47ethyl_trans-1-propenyl_disulfide330.01336.0147.1443172.5162.4581864.45175.65247.1443
48methyl_trans-1-propenyl_trisulfide330.01336.0147.1443172.5152.1670761.7982175.65247.1443
492-ethyl-furan330.011332.01147.1444172.5163.4331872.0418173.56182.5027
50diallyl_sulfide330.011338.01147.1444172.5162.8897668.0205176.69866.0022
51ethyl_cis-1-propenyl_disulfide330.017336.01747.1454172.5192.4582364.4514175.65647.1454
52(Z)-3-hexen-1-ol330.03338.0347.1471172.5263.2951671.0659176.70847.1471
533-hexen-1-ol330.03338.0347.1472172.5263.2951671.0659176.70847.1472
54methyl_propyl_trisulfide330.074338.07447.1534172.5492.1391761.5398176.73155.0123
552-hexenal330.078336.07847.1541172.5513.3633471.5597175.68855.0131
56(Z)-3-Hexanol330.243338.24347.1775172.6373.2322270.6408176.81947.1775
572-furanmethanol330.244334.24447.1777172.6383.3664771.6058174.72947.1777
584-methyl-1-pentanol330.36338.3647.1942172.6983.2333770.6658176.8855.0599
591-hexanol330.396340.39647.1995172.7173.2337370.6737177.94547.1995
60Hexanal331.397339.39747.3424173.243.3088171.3602177.42366.2794
613-methyl-butanoic_acid332.616336.61647.5165173.8773.2892571.3938175.96966.5231
622-propene-1-sulfinothioic_acid_S-methyl_ester338.561344.56148.3658176.9852.4853265.7989180.12248.3658
631_2-dimethyl-benzene38038047.51903.579580.253419047.5
641_4-Benzenediamine38038047.51903.5138379.759619047.5
652_4-pyrimidinedione38038047.51903.3900778.811919054.2857
662-methyl-phenol38038247.51903.5141679.76219176
673-methyl-phenol38038247.51903.5141679.76219163.3333
685-methyl-_2-furancarboxaldehyde38038247.51903.4511679.282519154.2857
69benzaldehyde38038247.51903.5809280.263919154.2857
70bicyclo[4.2.0]octa-1_3_5-triene38038047.51903.6487980.767919063.3333
71catechol38038447.51903.4511679.282519263.3333
72glucosinalbin38038247.51903.5141679.76219154.2857
73hydroquinone38038447.51903.4511679.282519263.3333
74p-xylene38038047.51903.579580.253419047.5
75Resorcinol38038447.51903.4511679.282519276
76styrene380.003382.00347.5004190.0013.6488280.7685191.00154.2861
77fumaric_acid380.011384.01147.5014190.0053.3317978.3592192.00554.2873
78allyl_trans-1-propenyl_disulfide380.012388.01247.5015190.0062.598272.1255194.00676.0024
79ethyl-pyrazine380.014382.01447.5017190.0073.5139679.7624191.00747.5017
80Diallyl_disulfide380.016390.01647.502190.0082.5982272.1262195.00895.0039
81ethyl_pyruvate380.016386.01647.502190.0083.2727877.8946193.00876.0032
822_4-heptadienal380.017386.01747.5022190.0093.4579.276193.00947.5022
83allyl_cis-1-propenyl_disulfide380.017388.01747.5021190.0092.5982372.1265194.00954.2882
845-hydroxymethyl-5H-furan-2-one380.021384.02147.5026190.013.3306578.3516192.0163.3368
85D-threitol380.039394.03947.5049190.023.1120176.6007197.0276.0079
86erythritol380.044394.04447.5056190.0223.1120676.6018197.02254.2921
87isobutyl_acetate380.122386.12247.5153190.0613.2725177.9069193.06163.3537
882-cyclopropylthiophene380.377382.37747.5472190.1893.0627776.2397191.18947.5472
892-Heptanol380.404390.40447.5505190.2023.2737577.9552195.20276.0808
90butyl-cyclobutane380.474386.47447.5593190.2373.3907978.8831193.23754.3535
911-heptanol380.51392.5147.5637190.2553.2746677.9769196.25576.1019
92benzyl_alcohol381.344385.34447.668190.6723.5265980.0441192.67254.4777
93betaine381.373385.37347.6716190.6863.2554877.942192.68647.6716
942-Heptanone381.387389.38747.6733190.6933.3401678.614194.69347.6733
95heptanal381.505391.50547.6882190.7533.341278.6384195.75395.3763
96hexanoic_acid382.79390.7947.8487191.3953.3243378.6819195.39554.6842
97succinic_acid385.006391.00648.1257192.5033.3169578.9268195.50377.0011
982_3-dihydro-1H-indene43043047.7778206.7223.6388287.6259206.72261.4286
992_3-dimethyl-phenol43043247.7778206.7223.5199786.6613207.68486
1002-Hydroxy-benzaldehyde43043447.7778206.7223.5211886.6713208.64561.4286
1013_3_5-trimethyl_cyclohexene43043047.7778206.7223.4616586.1801206.72247.7778
1024-Hydroxybenzaldehyde43043447.7778206.7223.5211886.6713208.64561.4286
1034-Methyl_catechol43043447.7778206.7223.46486.1995208.64553.75
104benzamide43043247.7778206.7223.5497386.9048207.68471.6667
105benzoate43043247.7778206.7223.5504986.9111207.68461.4286
106coumaran43043047.7778206.7223.5790487.1434206.72247.7778
107gamma-lactone43043247.7778206.7223.3041384.8525207.68461.4286
108indole43043047.7778206.7223.6706387.8805206.72261.4286
109Maltol43043247.7778206.7223.4097885.7474207.68453.75
110nor-psi-tropine43043247.7778206.7223.3809385.5049207.68453.75
111Orcinol43043447.7778206.7223.46486.1995208.64571.6667
112pyrogallic_acid43043647.7778206.7223.4097885.7474209.60786
113thymine43043047.7778206.7223.409585.7451206.72253.75
114Allitridum430.02442.0247.78206.7322.4115176.3992212.50171.67
1151-Deoxy-D-lyxitol430.037444.03747.7819206.743.1586583.5933213.47186.0075
116gamma-guanidinooxypropylamine430.138442.13847.7931206.7893.2542884.4416212.55847.7931
1172-deoxy-D-ribitol430.156446.15647.7951206.7973.1595283.6163214.48971.6926
118heptenoic_acid430.189438.18947.7988206.8133.3831185.5483210.65947.7988
1196-hydroxymethyl-3-pyridinol430.244436.24447.8049206.843.4384886.0199209.72447.8049
1205-(hydroxymethyl)-2-furaldehyde430.248436.24847.8053206.8423.4117485.7968209.72661.464
1212-Octenal_(E)430.312440.31247.8125206.8733.4099885.7906211.6871.7187
122morillol430.404442.40447.8227206.9173.3570885.3568212.68686.0809
1233-octanol430.456442.45647.8284206.9423.305584.9243212.71147.8284
124(S)-3-Ethyl-4-methylpentanol430.596440.59647.844207.0093.3065884.9519211.81653.8245
1256-methyl-1-heptanol430.597442.59747.8441207.0093.3065984.952212.778107.649
1264-methyl-1-heptanol430.601442.60147.8445207.0113.3066284.9528212.7853.8251
1271-octanol430.635444.63547.8483207.0283.3068884.9595213.75861.5193
128n-nonane430.679442.67947.8532207.0493.3581285.402212.81853.8349
1296-methyl-5-hepten-2-one431.128437.12847.9031207.2653.4164485.9532210.14953.891
130methyl_4-methylvalerate431.286439.28647.9207207.3413.3129585.0971211.18753.9107
1314-hydroxybenzyl_alcohol431.344437.34447.9271207.3693.4748286.4689210.25361.6206
132beta-phenyl_ethyl_alcohol431.365437.36547.9294207.3783.5311486.9363210.26347.9294
1332-Ethyl-hexenal431.417439.41747.9353207.4043.4187486.0109211.2586.2835
1346-methylheptanal431.58441.5847.9534207.4823.3662585.59212.2971.9301
135octanal431.613443.61347.9569207.4983.366585.5964213.26753.9516
1363-Methoxyphenol432.108436.10848.012207.7363.4809886.622209.65948.012
137pyroglutamic_acid432.183434.18348.0203207.7723.3735885.7318208.73386.4366
138L-pyroglutamic_acid432.185434.18548.0206207.7733.373685.7323208.73554.0232
1392-methoxyphenol432.4436.448.0445207.8763.4833386.6806209.79954.05
1404-Octanone432.447442.44748.0497207.8993.3730185.762212.70754.0559
1415-hexenyl-oxirane432.531442.53148.059207.9393.4275686.233212.74748.059
142phenylacetaldehyde432.692436.69248.0769208.0173.6014487.6889209.9454.0865
143Heptanoic_acid432.906442.90648.1007208.1193.3513485.6384212.92786.5812
144succinic_acid_methyl_ester433.613441.61348.1793208.463.3073585.3549212.30661.9448
145alpha-(methylenecyclopropyl)glycine433.737439.73748.193208.5193.438786.4867211.40486.7474
146methyltartronic_acid433.781439.78148.1979208.543.2844385.1792211.42561.9687
1472_4-Heptanedione433.857441.85748.2064208.5773.3851286.051212.42372.3095
1485-hydroxy-4-oxo-pentanoic_acid434.713444.71348.3014208.9883.3157485.5714213.79686.9426
149allicin438.582448.58248.7314210.8482.7029680.4107215.65654.8228
1502-propene-1-sulfinothioic_acid_S-(E)-1-propenyl_ester438.587446.58748.7318210.852.7029980.4115214.69654.8233
151(1R)-(+)-alpha-pinene48048048222.7963.523593.2866222.79653.3333
152(1R)-(+)-beta-pinene48048048222.7963.523593.2866222.79660
153(1S)-6_6-dimethyl-2-methylene-bicyclo[3.1.1]heptane48048048222.7963.523593.2866222.79648
154(1S)-(-)-alpha-pinene48048048222.7963.523593.2866222.79653.3333
155(+)4-Carene48048048222.7963.523593.2866222.79660
156(+)-4-carene48048048222.7963.523593.2866222.79648
1571_5_5-Trimethyl-6-methylene-cyclohexene48048048222.7963.523593.2866222.79653.3333
1581H-Benzimidazole-2-amine48048048222.7963.6047993.9985222.79648
1591H-Indol-5-ol48048248222.7963.6050794.0009223.72580
1601-Methyl-4-(1-methylethenyl)-benzene48048248222.7963.6309894.2256223.72553.3334
1611-Methyl-4-(1-methylethylidene)-cyclohexene48048048222.7963.523593.2866222.79660
1622_3-dihydro-2_5-dihydroxy-6-methyl-4H-pyran-4-one48048448222.7963.3304791.5509224.65360
1632_3-dihydro-3_5-dihydroxy-6-methyl-4H-pyran-4-one48048448222.7963.3304791.5509224.65360
1642alpha_3beta-dihydroxynortropane48048448222.7963.3523391.7508224.65353.3333
1652beta_3beta-dihydroxynortropane48048448222.7963.3523391.7508224.65380
1662-Carene48048048222.7963.523593.2866222.79648
1672-hydroxy_purine48048248222.7963.5262593.3108223.72568.5714
1682-Methyl-benzoxazole48048048222.7963.6050794.0009222.79680
1693_4-Dihydroxybenzaldehyde48048648222.7963.4752992.8591225.58160
1703_6_6-trimethyl-cyclohex-2-enol48048248222.7963.4232492.3932223.72596
1713_7_7-trimethyl-1_3_5-cycloheptatriene48048048222.7963.5764393.7513222.79648
1723beta_6exo-dihydroxynortropane48048448222.7963.3523391.7508224.65360
1733-carene48048048222.7963.523593.2866222.79680
1743-hydroxybenzoic_acid48048448222.7963.5008493.0861224.65353.3333
1754_4_6_6-tetramethyl-bicyclo[3.148048048222.7963.523593.2866222.79660
1764-hydroxy_benzoic_acid48048448222.7963.5008493.0861224.65360
1774-hydroxyacetophenone48048448222.7963.5256893.3058224.65380
1786_6-Dimethyl-bicyclo[3.1.1]heptan-2-one48048048222.7963.4731892.8403222.79653.3333
179Adenine48048048222.7963.5518793.5362222.79660
180alpha-fenchene48048048222.7963.523593.2866222.79660
181camphene48048048222.7963.523593.2866222.79648
182delta3-carene48048048222.7963.523593.2866222.79648
183Salicylic_acid48048448222.7963.5008493.0861224.65396
184Tetramethylpyrazine48048048222.7963.5243393.2939222.79668.5714
185trigonelline48048248222.7963.5001893.0802223.72548
186uracil48048048222.7963.4250592.4095222.796120
1871-(2-Hydroxyphenyl)-ethanone480.001484.00148.0001222.7973.5256893.3059224.65360.0001
1881_3_8-p-menthatriene480.001482.00148.0001222.7973.5764493.7515223.72553.3334
189cinnamaldehyde480.003484.00348.0003222.7983.6321594.2361224.65448.0003
190methyl_benzoate480.004484.00448.0004222.7983.5257193.3065224.65553.3338
191p-mentha-1(7)_2_8-trien480.004482.00448.0004222.7983.5764693.7521223.72768.572
1922_6-Dimethyl-2_4_6-octatriene480.006484.00648.0006222.7993.5235593.2877224.65648.0006
193cis-alloocimene480.009484.00948.0009222.8013.5235793.2883224.65753.3344
194(-)-limonene480.01482.0148.001222.8013.5235893.2884223.72948.001
195guvacoline480.01484.0148.001222.8013.4002792.1874224.65760.0012
196allo-ocimene480.011484.01148.0011222.8013.5235993.2887224.65860.0014
197cinnamyl_alcohol480.011486.01148.0011222.8013.5776393.7633225.58668.573
198dipentene480.011482.01148.0011222.8013.5235893.2887223.7348.0011
199beta-Terpinene480.012482.01248.0012222.8023.523693.289223.7353.3347
200methyl_nicotinate480.012484.01248.0012222.8023.5002793.0826224.65968.5732

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 :