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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
N.T.Met.W | C[C@H](O)[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)O)C(=O)N1C | 4 | 69 | 37 | 1,721 | 830 | -113.89804 | 36.657 | 298.15 | 0.666 | 10.619 | -3.166 |
MeN.MeN.P.G | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 55 | 29 | 332 | 54 | -91.78966 | 33.703 | 298.15 | 0.444 | 8.014 | -2.389 |
C.MeY.Met.MeG | C[C@H](O)[C@@H]1C(=O)N(C)CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 62 | 32 | 2,827 | 471 | -99.75167 | 14.049 | 298.15 | 0.636 | 13.142 | -3.918 |
L.A.Q.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 60 | 29 | 1,247 | 291 | -91.62822 | 42.658 | 298.15 | 0.479 | 9.692 | -2.89 |
N.V.c.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 52 | 27 | 2,180 | 1,079 | -86.45919 | 7.992 | 298.15 | 0.997 | 12.49 | -3.724 |
V.Y.MeS.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 34 | 2,824 | 753 | -106.00136 | 22.675 | 298.15 | 0.343 | 13.042 | -3.888 |
MeT.MeT.MeT.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 68 | 32 | 2,835 | 146 | -105.5553 | 64.363 | 298.15 | 0.303 | 13.561 | -4.043 |
MeT.Mew.Q.C | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 72 | 38 | 3,004 | 1,217 | -116.24484 | 20.598 | 298.15 | 0.784 | 11.141 | -3.322 |
F.L.i.MeS | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 72 | 34 | 3,480 | 1,103 | -105.0893 | 18.326 | 298.15 | 0.468 | 13.099 | -3.905 |
Mei.V.T.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 63 | 29 | 3,120 | 626 | -93.45291 | 35.964 | 298.15 | 0.601 | 12.971 | -3.867 |
y.L.G.A | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 57 | 29 | 1,028 | 166 | -89.27586 | 16.49 | 298.15 | 0.518 | 12.685 | -3.782 |
T.Mev.C.P | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 58 | 28 | 1,936 | 234 | -89.27659 | 19.425 | 298.15 | 0.382 | 11.951 | -3.563 |
V.G.A.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 44 | 22 | 445 | 49 | -70.38625 | 26.173 | 298.15 | 0.347 | 9.876 | -2.945 |
Meq.t.S.Y | C[C@H](O)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 35 | 1,977 | 754 | -110.2285 | 23.766 | 298.15 | 0.568 | 10.501 | -3.131 |
S.S.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 43 | 23 | 232 | 115 | -76.16158 | 58.208 | 298.15 | 0.614 | 5.314 | -1.585 |
Y.C.c.Y | O=C1N[C@@H](CS)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 64 | 36 | 1,673 | 1,186 | -108.39583 | 1.927 | 298.15 | 0.926 | 13.133 | -3.916 |
G.T.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 51 | 27 | 486 | 117 | -82.92681 | 39.244 | 298.15 | 0.385 | 8.891 | -2.651 |
A.T.P.Mel | CC(C)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 | 2,145 | 173 | -89.19976 | 17.628 | 298.15 | 0.448 | 13.773 | -4.106 |
Y.Q.P.G | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 32 | 215 | 150 | -97.92885 | 20.236 | 298.15 | 0.359 | 5.755 | -1.716 |
MeA.V.p.T | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 4 | 57 | 27 | 1,366 | 62 | -86.03464 | 52.253 | 298.15 | 0.39 | 11.557 | -3.446 |
A.P.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 519 | 66 | -75.62935 | 32.609 | 298.15 | 0.542 | 10.586 | -3.156 |
MeC.MeA.Mef.MeC | C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 64 | 32 | 3,209 | 258 | -98.0124 | 25.249 | 298.15 | 0.617 | 14.496 | -4.322 |
G.V.Mes.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 51 | 26 | 1,102 | 289 | -84.02971 | 39.978 | 298.15 | 0.578 | 9.986 | -2.977 |
F.P.Met.P | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 65 | 33 | 811 | 182 | -99.90891 | 31.952 | 298.15 | 0.703 | 10.363 | -3.09 |
N.V.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 30 | 2,025 | 237 | -95.80417 | 56.185 | 298.15 | 0.364 | 12.222 | -3.644 |
S.p.F.Y | O=C1N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 66 | 36 | 1,365 | 848 | -107.21473 | 8.298 | 298.15 | 0.737 | 10.169 | -3.032 |
N.Mel.W.c | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 71 | 37 | 4,359 | 2,409 | -112.17993 | 9.78 | 298.15 | 1.012 | 13.515 | -4.03 |
q.P.S.P | NC(=O)CC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 29 | 211 | 209 | -91.51808 | 26.514 | 298.15 | 0.906 | 5.673 | -1.691 |
P.F.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 31 | 616 | 201 | -94.58173 | 38.922 | 298.15 | 0.684 | 9.907 | -2.954 |
MeC.Mef.MeC.MeS | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 65 | 33 | 3,289 | 650 | -102.07477 | 21.289 | 298.15 | 0.471 | 13.087 | -3.902 |
P.MeY.MeC.G | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]1CS | 4 | 59 | 31 | 967 | 209 | -94.67361 | 17.05 | 298.15 | 0.715 | 11.29 | -3.366 |
Mes.G.MeQ.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@@H](CO)N(C)C1=O | 4 | 60 | 29 | 2,523 | 470 | -93.52808 | 42.205 | 298.15 | 0.675 | 11.856 | -3.535 |
W.Mef.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 89 | 46 | 5,340 | 1,285 | -132.21429 | 19.645 | 298.15 | 0.714 | 14.559 | -4.341 |
N.Q.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 1,355 | 541 | -100.0324 | 33.264 | 298.15 | 0.584 | 10.189 | -3.038 |
S.L.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 30 | 4,499 | 1,199 | -96.53868 | 20.117 | 298.15 | 0.71 | 14.454 | -4.309 |
P.L.P.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 964 | 343 | -93.7918 | 22.915 | 298.15 | 0.709 | 9.668 | -2.883 |
W.Meq.w.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 4 | 92 | 52 | 1,182 | 755 | -147.8609 | 38.079 | 298.15 | 1.186 | 8.076 | -2.408 |
G.W.MeT.S | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 59 | 32 | 847 | 343 | -97.89895 | 25.556 | 298.15 | 0.616 | 9.139 | -2.725 |
I.Y.S.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 33 | 1,496 | 367 | -102.8371 | 29.368 | 298.15 | 0.437 | 11.815 | -3.523 |
f.W.f.F | O=C1N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 84 | 47 | 1,174 | 508 | -131.27316 | 7.069 | 298.15 | 0.835 | 12.193 | -3.635 |
T.Mef.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 34 | 1,938 | 414 | -105.25575 | 34.877 | 298.15 | 0.437 | 12.444 | -3.71 |
P.Mel.MeV.Mec | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 69 | 31 | 3,595 | 211 | -97.87241 | 10.344 | 298.15 | 0.482 | 14.903 | -4.443 |
l.T.MeQ.P | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 32 | 2,275 | 413 | -102.02539 | 17.293 | 298.15 | 0.532 | 12.779 | -3.81 |
W.C.Y.P | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 70 | 39 | 1,007 | 806 | -114.14259 | 18.934 | 298.15 | 1.291 | 9.007 | -2.685 |
MeW.S.f.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 77 | 40 | 3,491 | 1,042 | -118.2236 | 17.981 | 298.15 | 0.594 | 13.166 | -3.925 |
c.L.C.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 32 | 3,598 | 1,745 | -98.9315 | 1.905 | 298.15 | 1.055 | 14.604 | -4.354 |
I.A.t.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 2,180 | 612 | -103.34009 | 20.399 | 298.15 | 0.598 | 13.084 | -3.901 |
Y.N.V.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 33 | 2,579 | 1,178 | -102.17888 | 9.378 | 298.15 | 0.947 | 12.239 | -3.649 |
Q.S.G.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 46 | 25 | 204 | 198 | -81.75968 | 55.366 | 298.15 | 0.857 | 4.047 | -1.207 |
A.V.A.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 980 | 165 | -89.27486 | 15.351 | 298.15 | 0.179 | 12.241 | -3.65 |
C.W.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 34 | 1,010 | 998 | -102.7552 | 7.859 | 298.15 | 1.367 | 9.635 | -2.873 |
I.n.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 63 | 30 | 3,785 | 1,718 | -95.88407 | 12.963 | 298.15 | 0.824 | 13.291 | -3.963 |
F.V.P.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 33 | 980 | 202 | -100.18317 | 14.205 | 298.15 | 0.456 | 10.911 | -3.253 |
i.L.Y.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 33 | 2,977 | 580 | -101.94273 | 9.5 | 298.15 | 0.549 | 14.36 | -4.281 |
P.N.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 1,860 | 661 | -107.4267 | 16.219 | 298.15 | 0.622 | 11.205 | -3.341 |
Q.MeL.s.P | CC(C)C[C@H]1C(=O)N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 64 | 31 | 2,679 | 956 | -98.85682 | 13.776 | 298.15 | 0.784 | 11.943 | -3.561 |
i.MeV.C.MeL | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 71 | 31 | 5,693 | 1,014 | -98.88376 | 11.188 | 298.15 | 0.455 | 15.018 | -4.478 |
Y.T.W.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 44 | 1,636 | 879 | -127.69172 | 14.288 | 298.15 | 0.968 | 11.871 | -3.539 |
Meq.MeF.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 76 | 37 | 2,649 | 458 | -114.75258 | 43.982 | 298.15 | 0.354 | 12.098 | -3.607 |
T.F.A.S | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 29 | 579 | 169 | -90.1576 | 47.353 | 298.15 | 0.559 | 9.098 | -2.713 |
MeY.P.Y.Meq | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 79 | 42 | 3,287 | 967 | -126.3902 | 12.399 | 298.15 | 0.848 | 12.732 | -3.796 |
I.V.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 78 | 37 | 2,063 | 626 | -111.93954 | 37.524 | 298.15 | 0.456 | 12.966 | -3.866 |
S.W.Mev.Mef | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 77 | 40 | 2,503 | 569 | -118.2247 | 34.052 | 298.15 | 0.524 | 12.762 | -3.805 |
I.V.MeY.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 35 | 3,958 | 807 | -109.16909 | 30.725 | 298.15 | 0.46 | 13.374 | -3.987 |
C.W.P.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 4 | 60 | 33 | 196 | 196 | -99.2404 | 28.545 | 298.15 | 0.829 | 5.271 | -1.572 |
S.P.G.S | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)N1 | 4 | 43 | 23 | 177 | 176 | -74.25229 | 13.914 | 298.15 | 0.726 | 6.351 | -1.894 |
G.T.P.Y | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 30 | 498 | 226 | -92.3271 | 18.538 | 298.15 | 0.736 | 9.372 | -2.794 |
L.MeA.MeA.L | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 64 | 28 | 3,594 | 119 | -89.30691 | 42.698 | 298.15 | 0.47 | 14.19 | -4.231 |
G.S.A.T | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 42 | 22 | 301 | 65 | -72.10164 | 75.608 | 298.15 | 0.443 | 6.406 | -1.91 |
S.W.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 33 | 1,725 | 822 | -100.16824 | 23.123 | 298.15 | 0.739 | 11.335 | -3.38 |
L.W.T.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 4,108 | 2,383 | -125.96954 | 5.949 | 298.15 | 0.8 | 14.024 | -4.181 |
S.T.c.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 4 | 50 | 26 | 1,109 | 470 | -85.74839 | 19.032 | 298.15 | 0.669 | 9.902 | -2.952 |
V.A.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 34 | 1,735 | 455 | -102.4404 | 28.079 | 298.15 | 0.592 | 12.668 | -3.777 |
P.t.W.s | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 34 | 1,067 | 660 | -103.22908 | 12.465 | 298.15 | 0.933 | 9.449 | -2.817 |
F.C.A.T | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 29 | 958 | 220 | -89.34055 | 35.571 | 298.15 | 0.752 | 10.316 | -3.076 |
l.P.Mef.Y | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 77 | 39 | 3,977 | 895 | -115.8183 | 5.73 | 298.15 | 0.702 | 14.423 | -4.3 |
L.S.V.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 27 | 653 | 163 | -87.93595 | 42.178 | 298.15 | 0.398 | 10.933 | -3.26 |
V.W.S.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 34 | 976 | 402 | -102.32715 | 21.016 | 298.15 | 0.789 | 10.108 | -3.014 |
G.A.V.P | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 47 | 23 | 292 | 27 | -72.46269 | 37.095 | 298.15 | 0.414 | 9.584 | -2.857 |
MeF.T.Mei.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 73 | 36 | 3,579 | 390 | -111.58854 | 40.235 | 298.15 | 0.432 | 13.814 | -4.119 |
S.V.V.n | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 57 | 28 | 1,033 | 275 | -90.36852 | 58.92 | 298.15 | 0.502 | 9.733 | -2.902 |
G.P.n.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 52 | 28 | 361 | 357 | -88.62243 | 27.372 | 298.15 | 1.204 | 6.609 | -1.97 |
P.Y.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 35 | 224 | 131 | -106.42045 | 9.837 | 298.15 | 0.637 | 8.119 | -2.421 |
MeC.Q.G.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CS | 4 | 58 | 31 | 1,218 | 500 | -94.93474 | 20.032 | 298.15 | 0.774 | 9.348 | -2.787 |
S.MeT.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 65 | 33 | 1,921 | 581 | -103.73398 | 36.098 | 298.15 | 0.377 | 11.752 | -3.504 |
S.Y.C.P | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 57 | 31 | 699 | 463 | -95.57541 | 14.463 | 298.15 | 1.025 | 8.653 | -2.58 |
Q.G.L.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 50 | 25 | 915 | 282 | -79.96763 | 18.491 | 298.15 | 0.868 | 10.629 | -3.169 |
W.Mei.G.T | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 67 | 34 | 2,701 | 823 | -103.33255 | 20.658 | 298.15 | 0.612 | 13.405 | -3.997 |
MeI.l.l.Q | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 77 | 34 | 4,195 | 986 | -108.47084 | 72.777 | 298.15 | 0.226 | 13.466 | -4.015 |
W.W.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 88 | 48 | 2,011 | 1,077 | -137.7023 | 29.898 | 298.15 | 1.019 | 11.053 | -3.295 |
C.Q.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 52 | 28 | 671 | 660 | -89.71005 | 13.695 | 298.15 | 1.156 | 7.825 | -2.333 |
MeY.MeV.MeY.Mes | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 81 | 41 | 4,061 | 555 | -124.95785 | 44.738 | 298.15 | 0.384 | 14.304 | -4.265 |
G.V.F.A | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 53 | 27 | 555 | 72 | -82.03005 | 48.628 | 298.15 | 0.256 | 9.848 | -2.936 |
MeI.F.V.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 72 | 35 | 2,182 | 313 | -107.52405 | 49.242 | 298.15 | 0.225 | 12.768 | -3.807 |
p.MeL.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 69 | 32 | 3,753 | 1,380 | -101.12097 | 40.314 | 298.15 | 0.513 | 12.709 | -3.789 |
Y.G.N.F | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 35 | 725 | 414 | -104.31953 | 16.14 | 298.15 | 1.178 | 10.324 | -3.078 |
q.C.f.Meq | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 68 | 36 | 2,437 | 1,514 | -110.93319 | 9.192 | 298.15 | 0.952 | 11.492 | -3.426 |
L.Q.MeT.p | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 32 | 2,003 | 590 | -102.02585 | 41.757 | 298.15 | 0.514 | 10.973 | -3.272 |
Men.MeV.MeV.Men | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 72 | 34 | 1,306 | 40 | -108.62586 | 58.334 | 298.15 | 0.15 | 11.779 | -3.512 |
Men.t.F.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 73 | 36 | 2,726 | 337 | -111.58659 | 35.908 | 298.15 | 0.44 | 13.193 | -3.934 |
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