sequence stringlengths 7 23 | smiles stringlengths 28 167 | num_monomers int64 4 6 | num_atoms int64 28 136 | num_heavy_atoms int64 16 74 | totalconfs int64 6 17.6k | uniqueconfs int64 1 12.3k | lowestenergy float64 -212.72 -51.3 | poplowestpct float64 0.17 100 | temperature float64 298 298 | ensembleenergy float64 0 1.91 | ensembleentropy float64 0.28 17.3 | ensemblefreeenergy float64 -5.16 -0.08 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
p.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O | 4 | 51 | 25 | 743 | 140 | -79.6985 | 47.955 | 298.15 | 0.296 | 8.846 | -2.637 |
L.MeT.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 68 | 34 | 3,268 | 1,286 | -106.08294 | 9.262 | 298.15 | 0.578 | 13.989 | -4.171 |
P.Q.F.C | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 221 | 142 | -100.26755 | 44.119 | 298.15 | 0.688 | 5.308 | -1.583 |
L.MeN.L.n | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 69 | 33 | 5,183 | 1,827 | -105.46253 | 10.329 | 298.15 | 0.746 | 14.968 | -4.463 |
Mey.T.Mey.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 85 | 45 | 4,829 | 869 | -133.51803 | 29.639 | 298.15 | 0.727 | 13.853 | -4.13 |
N.I.Mei.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 79 | 39 | 2,347 | 927 | -118.43234 | 53.749 | 298.15 | 0.27 | 11.486 | -3.425 |
S.Mef.S.G | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 52 | 28 | 510 | 169 | -86.98486 | 33.271 | 298.15 | 0.472 | 7.328 | -2.185 |
F.W.y.f | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 85 | 48 | 2,709 | 1,664 | -135.3451 | 3.795 | 298.15 | 0.923 | 12.792 | -3.814 |
Q.A.Mew.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 73 | 37 | 4,780 | 2,341 | -112.09752 | 4.729 | 298.15 | 0.826 | 14.069 | -4.195 |
W.Y.S.c | O=C1N[C@@H](CO)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 67 | 38 | 1,359 | 1,124 | -112.87829 | 3.115 | 298.15 | 0.933 | 11.399 | -3.398 |
L.N.F.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 1,081 | 375 | -102.08761 | 33.712 | 298.15 | 0.688 | 10.089 | -3.008 |
A.Mev.I.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 67 | 29 | 3,439 | 25 | -92.47951 | 48.05 | 298.15 | 0.277 | 14.183 | -4.229 |
A.S.N.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 57 | 28 | 969 | 182 | -90.36429 | 23.769 | 298.15 | 0.395 | 10.13 | -3.02 |
W.S.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 1,144 | 659 | -109.8316 | 36.602 | 298.15 | 0.751 | 8.876 | -2.646 |
A.Q.MeQ.s | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 30 | 802 | 281 | -96.86347 | 72.51 | 298.15 | 0.545 | 6.827 | -2.035 |
L.a.Mew.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC1=O | 4 | 77 | 40 | 4,038 | 1,167 | -118.23733 | 15.484 | 298.15 | 0.714 | 13.654 | -4.071 |
N.G.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 44 | 23 | 438 | 94 | -73.63061 | 29.203 | 298.15 | 0.589 | 8.784 | -2.619 |
Mes.L.MeC.N | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 61 | 30 | 3,670 | 1,178 | -96.77453 | 9.647 | 298.15 | 0.524 | 13.344 | -3.979 |
L.T.V.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 33 | 1,785 | 301 | -101.93179 | 36.267 | 298.15 | 0.402 | 12.905 | -3.847 |
L.F.V.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 38 | 2,358 | 704 | -113.66314 | 30.378 | 298.15 | 0.553 | 13.084 | -3.901 |
C.Y.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 36 | 1,824 | 821 | -111.68143 | 40.901 | 298.15 | 0.446 | 10.312 | -3.074 |
Mew.Mew.Men.G | CN1C(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 78 | 43 | 1,661 | 426 | -125.23038 | 7.098 | 298.15 | 0.495 | 11.846 | -3.532 |
w.Y.P.MeQ | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 4 | 79 | 43 | 3,090 | 1,806 | -126.88908 | 18.865 | 298.15 | 1.189 | 10.859 | -3.238 |
W.Mel.N.S | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 71 | 37 | 4,046 | 2,139 | -112.99384 | 10.095 | 298.15 | 1.027 | 13.374 | -3.987 |
G.A.q.Mef | C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 57 | 30 | 808 | 178 | -91.68983 | 41.145 | 298.15 | 0.536 | 9.3 | -2.773 |
Mev.Y.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 4 | 66 | 32 | 2,376 | 264 | -98.77429 | 24.152 | 298.15 | 0.166 | 13.706 | -4.087 |
V.S.P.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 678 | 177 | -89.36065 | 19.025 | 298.15 | 0.532 | 9.439 | -2.814 |
N.S.C.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 43 | 24 | 252 | 251 | -77.7743 | 33.804 | 298.15 | 0.995 | 5.489 | -1.637 |
Y.y.s.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N1C | 4 | 70 | 38 | 2,392 | 1,101 | -116.36321 | 27.372 | 298.15 | 0.974 | 11.579 | -3.452 |
y.N.MeF.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 1,921 | 462 | -117.89044 | 33.368 | 298.15 | 0.546 | 11.169 | -3.33 |
Y.MeT.S.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 69 | 37 | 1,979 | 785 | -112.28781 | 13.636 | 298.15 | 0.411 | 11.077 | -3.303 |
t.P.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 60 | 28 | 1,828 | 70 | -89.19786 | 49.348 | 298.15 | 0.364 | 12.101 | -3.608 |
W.W.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 1,227 | 866 | -112.48105 | 14.049 | 298.15 | 1.158 | 9.964 | -2.971 |
S.Mew.MeW.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 42 | 1,723 | 857 | -123.6892 | 10.94 | 298.15 | 0.651 | 10.941 | -3.262 |
c.C.MeV.G | CC(C)[C@H]1C(=O)NCC(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 48 | 24 | 853 | 111 | -76.79659 | 12.364 | 298.15 | 0.515 | 11.728 | -3.497 |
C.P.f.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 64 | 32 | 2,080 | 618 | -96.93091 | 25.552 | 298.15 | 1.019 | 11.745 | -3.502 |
G.P.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 49 | 26 | 279 | 128 | -83.02587 | 19.478 | 298.15 | 0.502 | 7.116 | -2.122 |
MeF.S.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 32 | 1,327 | 256 | -98.65255 | 33.052 | 298.15 | 0.678 | 10.1 | -3.011 |
N.Mew.A.C | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 34 | 742 | 355 | -102.67927 | 25.595 | 298.15 | 0.47 | 8.643 | -2.577 |
Mew.t.S.Mew | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 79 | 43 | 2,987 | 1,196 | -126.86329 | 23.273 | 298.15 | 0.794 | 12.026 | -3.586 |
l.Meq.Y.P | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 74 | 37 | 2,992 | 822 | -113.76275 | 39.124 | 298.15 | 0.802 | 11.551 | -3.444 |
S.T.Mef.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 1,224 | 409 | -100.55505 | 61.958 | 298.15 | 0.43 | 10.12 | -3.017 |
A.Y.G.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 49 | 27 | 361 | 169 | -83.01607 | 13.594 | 298.15 | 0.616 | 9.546 | -2.846 |
MeT.C.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 3,407 | 1,039 | -102.00589 | 8.858 | 298.15 | 0.567 | 13.936 | -4.155 |
T.Met.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 4,057 | 1,041 | -97.43959 | 29.571 | 298.15 | 0.54 | 13.507 | -4.027 |
MeF.T.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 80 | 40 | 4,350 | 500 | -120.89061 | 22.843 | 298.15 | 0.438 | 14.743 | -4.396 |
T.MeQ.Mes.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 62 | 31 | 703 | 100 | -101.6584 | 88.835 | 298.15 | 0.195 | 9.243 | -2.756 |
T.I.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 62 | 28 | 1,617 | 127 | -90.20845 | 43.158 | 298.15 | 0.44 | 12.624 | -3.764 |
Y.L.n.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 3,712 | 1,907 | -111.76298 | 16.027 | 298.15 | 1.255 | 13.081 | -3.9 |
Y.Met.C.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 71 | 35 | 4,490 | 845 | -109.24827 | 15.754 | 298.15 | 0.653 | 14.838 | -4.424 |
I.A.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 52 | 24 | 911 | 27 | -76.64249 | 69.258 | 298.15 | 0.323 | 11.236 | -3.35 |
Mec.V.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 4 | 60 | 28 | 3,425 | 1,015 | -90.2819 | 18.344 | 298.15 | 0.614 | 12.799 | -3.816 |
Mew.S.C.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 38 | 2,812 | 1,843 | -111.96326 | 4.266 | 298.15 | 0.847 | 12.664 | -3.776 |
F.C.A.W | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 36 | 1,125 | 514 | -104.73907 | 33.128 | 298.15 | 1.068 | 9.332 | -2.782 |
s.V.L.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 29 | 2,232 | 798 | -93.53419 | 18.585 | 298.15 | 0.55 | 12.002 | -3.578 |
T.F.MeL.MeS | CC(C)C[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 34 | 1,994 | 219 | -105.98912 | 47.494 | 298.15 | 0.432 | 12.962 | -3.865 |
Mei.MeF.Q.Q | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 79 | 39 | 4,972 | 1,591 | -120.34818 | 36.013 | 298.15 | 0.63 | 12.82 | -3.822 |
N.N.MeY.MeG | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C1=O | 4 | 62 | 34 | 696 | 181 | -105.42732 | 46.327 | 298.15 | 0.412 | 8.416 | -2.509 |
V.A.G.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 47 | 24 | 396 | 57 | -76.80277 | 74.266 | 298.15 | 0.395 | 8.386 | -2.5 |
Mev.T.S.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 63 | 29 | 2,616 | 236 | -94.26584 | 56.136 | 298.15 | 0.248 | 13.037 | -3.887 |
I.Y.I.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 32 | 2,338 | 724 | -98.77061 | 11.337 | 298.15 | 0.517 | 12.814 | -3.82 |
MeL.W.MeL.C | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 79 | 38 | 8,465 | 3,021 | -115.1814 | 9.706 | 298.15 | 1.029 | 16.038 | -4.782 |
S.A.W.W | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 562 | 383 | -113.30018 | 49.273 | 298.15 | 1.163 | 7.485 | -2.232 |
F.Q.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 36 | 224 | 80 | -111.75953 | 45.678 | 298.15 | 0.256 | 5.974 | -1.781 |
c.MeT.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 62 | 33 | 2,679 | 1,146 | -100.24613 | 8.537 | 298.15 | 0.719 | 13.52 | -4.031 |
W.N.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 41 | 1,418 | 979 | -122.46382 | 7.672 | 298.15 | 0.832 | 10.073 | -3.003 |
i.S.Mel.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 3,277 | 1,032 | -94.26776 | 21.006 | 298.15 | 0.502 | 12.978 | -3.869 |
T.MeW.F.w | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 85 | 47 | 3,230 | 1,473 | -134.52348 | 9.954 | 298.15 | 0.904 | 13.353 | -3.981 |
T.Q.MeF.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 75 | 40 | 3,106 | 1,238 | -121.05541 | 13.532 | 298.15 | 0.78 | 12.726 | -3.794 |
W.t.t.Y | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 73 | 40 | 1,316 | 731 | -120.03709 | 38.181 | 298.15 | 1.033 | 9.947 | -2.966 |
W.P.A.Q | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 35 | 790 | 502 | -104.75916 | 16.934 | 298.15 | 1.104 | 9.409 | -2.805 |
Y.Met.P.F | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 72 | 38 | 2,788 | 990 | -113.54787 | 10.56 | 298.15 | 0.863 | 13.585 | -4.05 |
Q.G.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 28 | 2,148 | 553 | -89.46996 | 24.619 | 298.15 | 0.466 | 12.077 | -3.601 |
V.C.N.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 63 | 30 | 2,231 | 374 | -95.88043 | 29.592 | 298.15 | 0.281 | 12.185 | -3.633 |
L.Mec.V.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 63 | 29 | 4,744 | 724 | -92.63511 | 15.67 | 298.15 | 0.798 | 14.206 | -4.235 |
W.I.MeQ.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 83 | 42 | 3,479 | 1,258 | -128.09456 | 34.149 | 298.15 | 0.579 | 11.883 | -3.543 |
n.A.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 67 | 34 | 1,975 | 435 | -105.26573 | 39.862 | 298.15 | 0.395 | 11.996 | -3.577 |
S.l.MeA.l | CC(C)C[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 28 | 3,601 | 641 | -90.20794 | 18.304 | 298.15 | 0.605 | 13.974 | -4.166 |
T.MeN.MeN.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 55 | 29 | 320 | 25 | -93.69839 | 73.169 | 298.15 | 0.391 | 8.477 | -2.527 |
N.I.L.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 31 | 2,755 | 657 | -99.86869 | 31.726 | 298.15 | 0.703 | 13.113 | -3.91 |
G.P.C.Y | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 53 | 29 | 342 | 203 | -88.3412 | 10.742 | 298.15 | 0.835 | 8.609 | -2.567 |
P.MeI.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 31 | 2,623 | 181 | -96.78406 | 20.234 | 298.15 | 0.626 | 13.686 | -4.08 |
G.T.Meq.S | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 52 | 27 | 840 | 266 | -88.09657 | 55.48 | 298.15 | 0.677 | 7.804 | -2.327 |
C.G.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 45 | 24 | 378 | 235 | -76.87966 | 20.409 | 298.15 | 0.806 | 8.043 | -2.398 |
l.Y.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 78 | 36 | 5,604 | 2,129 | -111.44259 | 20.319 | 298.15 | 0.574 | 15.065 | -4.492 |
N.S.N.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 56 | 30 | 592 | 211 | -97.75893 | 45.858 | 298.15 | 0.73 | 8.357 | -2.492 |
G.L.S.MeC | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 1,993 | 669 | -80.77803 | 20.628 | 298.15 | 0.841 | 11.197 | -3.338 |
G.Y.Men.Mel | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 67 | 34 | 2,446 | 521 | -105.26469 | 11.372 | 298.15 | 0.553 | 13.496 | -4.024 |
Y.n.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 2,101 | 1,064 | -114.72218 | 16.806 | 298.15 | 1.143 | 11.737 | -3.499 |
A.C.T.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 590 | 215 | -84.11407 | 62.243 | 298.15 | 0.754 | 7.836 | -2.336 |
L.MeV.T.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 73 | 35 | 4,453 | 1,075 | -109.17235 | 7.526 | 298.15 | 0.405 | 14.14 | -4.216 |
F.F.N.Mec | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 4 | 68 | 37 | 1,486 | 626 | -109.82402 | 29.656 | 298.15 | 0.758 | 9.72 | -2.898 |
MeV.MeN.N.T | CC(C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 32 | 980 | 84 | -103.1943 | 72.432 | 298.15 | 0.274 | 10.599 | -3.16 |
Mey.L.Q.l | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 79 | 38 | 5,432 | 2,353 | -117.93594 | 29.536 | 298.15 | 0.533 | 12.616 | -3.762 |
Mew.Mef.MeL.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 91 | 44 | 9,736 | 2,552 | -129.98569 | 8.015 | 298.15 | 0.661 | 15.843 | -4.724 |
C.MeN.MeN.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 67 | 33 | 1,554 | 82 | -105.54106 | 44.007 | 298.15 | 0.475 | 12.228 | -3.646 |
P.G.Q.MeL | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 60 | 29 | 1,467 | 252 | -91.62488 | 33.369 | 298.15 | 0.814 | 11.456 | -3.416 |
W.w.L.MeC | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C1=O | 4 | 81 | 43 | 5,007 | 2,796 | -125.14958 | 12.227 | 298.15 | 1.226 | 14.422 | -4.3 |
W.I.w.w | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 91 | 50 | 2,036 | 1,238 | -141.36608 | 19.14 | 298.15 | 0.992 | 10.973 | -3.272 |
c.S.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 4 | 54 | 30 | 979 | 721 | -93.49161 | 3.474 | 298.15 | 0.946 | 11.221 | -3.345 |
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