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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeI.P.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CS)NC1=O | 4 | 66 | 30 | 4,097 | 1,069 | -94.70102 | 39.688 | 298.15 | 0.652 | 12.821 | -3.823 |
MeA.Y.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C1=O | 4 | 69 | 33 | 3,199 | 745 | -101.93941 | 19.512 | 298.15 | 0.291 | 13.284 | -3.961 |
MeN.S.Q.MeY | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 69 | 37 | 1,167 | 335 | -115.82955 | 28.839 | 298.15 | 0.709 | 10.088 | -3.008 |
MeQ.c.Mew.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 72 | 38 | 2,315 | 962 | -116.24778 | 21.763 | 298.15 | 0.598 | 10.659 | -3.178 |
MeG.F.MeI.MeV | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 71 | 33 | 3,674 | 171 | -101.01676 | 43.708 | 298.15 | 0.239 | 14.621 | -4.359 |
W.F.Y.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 89 | 51 | 1,643 | 1,161 | -143.09014 | 19.222 | 298.15 | 1.419 | 10.782 | -3.215 |
T.Q.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 31 | 1,492 | 451 | -100.77283 | 45.679 | 298.15 | 0.454 | 11.035 | -3.29 |
P.A.Q.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 51 | 26 | 131 | 37 | -82.12897 | 54.328 | 298.15 | 0.109 | 5.944 | -1.772 |
V.P.Mes.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 1,451 | 481 | -95.68974 | 35.473 | 298.15 | 0.311 | 9.327 | -2.781 |
Mec.l.t.T | CC(C)C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 61 | 29 | 3,641 | 1,292 | -94.34869 | 7.443 | 298.15 | 0.774 | 13.892 | -4.142 |
G.T.MeT.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 45 | 23 | 540 | 85 | -75.2667 | 53.376 | 298.15 | 0.456 | 9.325 | -2.78 |
A.I.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 69 | 33 | 2,602 | 567 | -101.93918 | 33.411 | 298.15 | 0.423 | 13.243 | -3.948 |
G.F.P.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 55 | 30 | 67 | 40 | -90.68115 | 53.46 | 298.15 | 0.514 | 4.344 | -1.295 |
C.Mev.N.l | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 63 | 30 | 3,617 | 1,094 | -95.88334 | 13.666 | 298.15 | 0.547 | 13.817 | -4.12 |
I.S.i.Met | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 66 | 30 | 2,116 | 331 | -97.43624 | 39.779 | 298.15 | 0.445 | 12.265 | -3.657 |
a.I.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 29 | 1,359 | 291 | -92.64056 | 55.803 | 298.15 | 0.472 | 11.204 | -3.341 |
S.N.c.F | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 4 | 56 | 31 | 814 | 637 | -95.83151 | 11.095 | 298.15 | 1.02 | 9.163 | -2.732 |
V.y.A.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 910 | 103 | -96.51177 | 46.682 | 298.15 | 0.317 | 11.491 | -3.426 |
C.L.G.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC1=O | 4 | 44 | 22 | 666 | 175 | -70.38114 | 7.662 | 298.15 | 0.698 | 11.308 | -3.371 |
N.Mev.A.q | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 60 | 30 | 2,310 | 495 | -95.96658 | 32.653 | 298.15 | 0.554 | 12.213 | -3.641 |
T.P.Y.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 38 | 1,662 | 723 | -114.46269 | 8.311 | 298.15 | 1.004 | 12.173 | -3.629 |
MeS.G.F.MeS | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@@H]1CO | 4 | 55 | 29 | 1,234 | 262 | -90.14753 | 23.327 | 298.15 | 0.798 | 11.194 | -3.337 |
MeA.G.MeA.C | C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N1C | 4 | 44 | 22 | 618 | 28 | -70.3834 | 69.084 | 298.15 | 0.389 | 10.561 | -3.149 |
MeY.A.V.Mef | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 37 | 2,597 | 133 | -110.49379 | 47.174 | 298.15 | 0.44 | 13.497 | -4.024 |
V.i.p.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 4 | 66 | 31 | 3,183 | 701 | -97.96331 | 25.022 | 298.15 | 0.736 | 12.332 | -3.677 |
A.N.C.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 26 | 692 | 243 | -84.11376 | 37.421 | 298.15 | 0.6 | 8.327 | -2.483 |
Mev.F.N.y | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 74 | 39 | 1,885 | 558 | -116.98858 | 33.212 | 298.15 | 0.52 | 11.923 | -3.555 |
I.A.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 67 | 29 | 3,511 | 350 | -92.47486 | 24.893 | 298.15 | 0.551 | 14.378 | -4.287 |
F.Y.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 43 | 1,830 | 658 | -126.29252 | 24.446 | 298.15 | 0.794 | 12.726 | -3.794 |
MeV.P.I.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 72 | 33 | 3,401 | 335 | -104.29031 | 27.506 | 298.15 | 0.498 | 13.012 | -3.88 |
MeF.N.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 67 | 34 | 1,045 | 109 | -103.35472 | 60.598 | 298.15 | 0.389 | 9.947 | -2.966 |
n.A.A.Y | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 30 | 837 | 262 | -92.60253 | 26.936 | 298.15 | 0.705 | 10.689 | -3.187 |
A.P.n.Mec | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 27 | 495 | 86 | -85.37529 | 29.049 | 298.15 | 0.596 | 8.819 | -2.629 |
Mes.G.S.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 4 | 51 | 25 | 903 | 91 | -81.59464 | 88.683 | 298.15 | 0.221 | 9.558 | -2.85 |
I.P.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 27 | 1,200 | 451 | -85.28902 | 26.062 | 298.15 | 0.794 | 9.464 | -2.822 |
L.T.T.MeT | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 30 | 3,138 | 655 | -98.33969 | 29.864 | 298.15 | 0.642 | 13.244 | -3.949 |
C.I.MeI.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 59 | 27 | 3,033 | 467 | -86.21226 | 22.41 | 298.15 | 0.355 | 12.843 | -3.829 |
f.N.i.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 67 | 35 | 1,690 | 852 | -107.68867 | 23.854 | 298.15 | 0.629 | 10.461 | -3.119 |
Mes.l.V.A | CC(C)C[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 27 | 3,760 | 241 | -87.03999 | 39.889 | 298.15 | 0.57 | 13.174 | -3.928 |
Mew.MeT.A.Q | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 3,305 | 1,384 | -112.99368 | 15.2 | 298.15 | 0.516 | 11.863 | -3.537 |
A.N.MeL.Q | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 63 | 31 | 3,202 | 828 | -99.12921 | 30.683 | 298.15 | 0.497 | 12.112 | -3.611 |
S.l.S.C | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 1,500 | 645 | -84.84539 | 10.065 | 298.15 | 0.567 | 10.828 | -3.228 |
L.W.W.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 43 | 1,932 | 887 | -125.07237 | 38.493 | 298.15 | 0.541 | 11.434 | -3.409 |
F.C.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 37 | 610 | 339 | -110.7374 | 29.374 | 298.15 | 0.915 | 8.256 | -2.462 |
Q.L.S.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 1,716 | 785 | -93.61098 | 21.769 | 298.15 | 0.565 | 9.283 | -2.768 |
W.Mei.W.MeI | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 92 | 46 | 6,149 | 1,856 | -134.56724 | 9.587 | 298.15 | 0.657 | 15.176 | -4.525 |
MeC.Q.N.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CS | 4 | 59 | 31 | 1,120 | 572 | -98.20839 | 11.808 | 298.15 | 0.92 | 9.511 | -2.836 |
I.G.N.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 59 | 28 | 2,159 | 618 | -89.46901 | 20.271 | 298.15 | 0.628 | 12.159 | -3.625 |
Q.T.G.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 49 | 26 | 843 | 439 | -84.11307 | 28.308 | 298.15 | 0.981 | 7.977 | -2.378 |
T.Y.Men.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 40 | 2,717 | 1,143 | -121.96554 | 24.424 | 298.15 | 0.813 | 11.375 | -3.392 |
n.C.Y.C | NC(=O)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 32 | 1,373 | 1,082 | -99.09026 | 4.047 | 298.15 | 1.004 | 11.899 | -3.548 |
s.F.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 4 | 60 | 30 | 1,358 | 353 | -92.42686 | 22.229 | 298.15 | 0.537 | 11.097 | -3.309 |
t.t.P.MeT | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 59 | 29 | 2,000 | 385 | -94.16145 | 28.593 | 298.15 | 0.683 | 11.829 | -3.527 |
Mew.p.MeF.q | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 81 | 43 | 3,665 | 1,160 | -125.97398 | 7.241 | 298.15 | 0.836 | 13.756 | -4.101 |
I.MeY.L.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 89 | 44 | 8,690 | 2,554 | -130.90002 | 8.125 | 298.15 | 0.679 | 16.187 | -4.826 |
W.Q.Mev.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 79 | 39 | 3,085 | 909 | -118.43087 | 49.118 | 298.15 | 0.355 | 12.236 | -3.648 |
G.Q.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 29 | 2,285 | 657 | -92.63616 | 49.313 | 298.15 | 0.503 | 11.015 | -3.284 |
i.W.A.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 38 | 1,821 | 704 | -110.99508 | 24.55 | 298.15 | 0.733 | 12.36 | -3.685 |
MeQ.T.A.MeS | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 58 | 29 | 2,673 | 298 | -94.43237 | 21.071 | 298.15 | 0.523 | 12.88 | -3.84 |
W.T.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 1,012 | 473 | -109.83393 | 36.014 | 298.15 | 0.691 | 10.656 | -3.177 |
I.C.V.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 36 | 5,666 | 2,329 | -108.84849 | 4.057 | 298.15 | 0.519 | 14.41 | -4.296 |
MeI.i.S.A | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 28 | 3,299 | 550 | -90.19822 | 58.692 | 298.15 | 0.361 | 12.744 | -3.8 |
C.A.MeA.A | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 44 | 22 | 811 | 70 | -70.38474 | 23.262 | 298.15 | 0.142 | 11.666 | -3.478 |
Q.C.N.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 27 | 312 | 308 | -86.54257 | 35.904 | 298.15 | 0.859 | 4.916 | -1.466 |
S.MeF.Y.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 72 | 38 | 2,887 | 653 | -115.45363 | 23.827 | 298.15 | 0.476 | 12.506 | -3.729 |
W.T.L.Men | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 74 | 38 | 3,458 | 1,608 | -116.16573 | 34.033 | 298.15 | 0.535 | 11.928 | -3.556 |
T.Q.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 32 | 413 | 129 | -104.10387 | 53.691 | 298.15 | 0.298 | 7.743 | -2.309 |
Mev.T.c.T | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 58 | 28 | 2,125 | 537 | -91.18821 | 40.699 | 298.15 | 0.445 | 12.124 | -3.615 |
MeF.S.n.MeN | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 65 | 35 | 372 | 51 | -108.5814 | 76.613 | 298.15 | 0.448 | 7.772 | -2.317 |
V.F.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 33 | 2,516 | 571 | -100.02098 | 35.236 | 298.15 | 0.801 | 12.357 | -3.684 |
MeT.MeY.w.f | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 85 | 46 | 5,020 | 1,637 | -134.02543 | 12.217 | 298.15 | 0.937 | 13.71 | -4.088 |
T.MeT.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 35 | 4,427 | 649 | -109.15805 | 37.157 | 298.15 | 0.463 | 13.925 | -4.152 |
V.G.W.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 61 | 33 | 969 | 398 | -99.43303 | 21.167 | 298.15 | 0.537 | 9.247 | -2.757 |
S.y.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 37 | 949 | 364 | -113.20442 | 26.432 | 298.15 | 0.889 | 9.488 | -2.829 |
MeW.S.MeY.Q | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 79 | 43 | 1,000 | 401 | -128.79709 | 39.048 | 298.15 | 0.487 | 9.238 | -2.754 |
P.L.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 2,328 | 708 | -97.96398 | 45.724 | 298.15 | 0.668 | 11.788 | -3.515 |
W.P.F.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 69 | 38 | 549 | 372 | -110.06433 | 19.549 | 298.15 | 1.087 | 8.264 | -2.464 |
Mev.Q.F.N | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 70 | 36 | 1,807 | 651 | -110.85218 | 24.986 | 298.15 | 0.441 | 11.658 | -3.476 |
P.I.Mef.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 66 | 32 | 2,152 | 204 | -96.84973 | 34.89 | 298.15 | 0.519 | 13.25 | -3.951 |
P.P.Men.F | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 4 | 65 | 34 | 357 | 118 | -102.33286 | 15.443 | 298.15 | 0.432 | 8.717 | -2.599 |
P.T.C.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 29 | 582 | 300 | -92.60641 | 30.24 | 298.15 | 0.786 | 7.195 | -2.145 |
MeW.L.t.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 38 | 6,386 | 1,955 | -116.00655 | 11.407 | 298.15 | 0.72 | 14.849 | -4.427 |
T.W.W.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 41 | 614 | 443 | -120.53181 | 43.9 | 298.15 | 1.116 | 7.556 | -2.253 |
F.F.N.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 37 | 312 | 140 | -108.74054 | 58.97 | 298.15 | 0.652 | 5.986 | -1.785 |
N.L.F.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 1,377 | 222 | -98.02521 | 40.795 | 298.15 | 0.577 | 10.984 | -3.275 |
P.G.MeA.V | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 50 | 24 | 815 | 34 | -75.62989 | 19.851 | 298.15 | 0.572 | 11.746 | -3.502 |
C.F.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 34 | 393 | 299 | -104.60023 | 38.166 | 298.15 | 0.983 | 6.584 | -1.963 |
a.I.n.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 57 | 29 | 959 | 296 | -92.79842 | 53.17 | 298.15 | 0.403 | 8.921 | -2.66 |
Met.A.A.F | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 1,389 | 204 | -89.26006 | 43.726 | 298.15 | 0.384 | 12.405 | -3.698 |
T.Q.N.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 30 | 741 | 460 | -97.75972 | 22.377 | 298.15 | 0.711 | 7.539 | -2.248 |
P.T.C.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 31 | 677 | 226 | -94.66641 | 22.259 | 298.15 | 0.709 | 8.92 | -2.66 |
F.l.L.P | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 34 | 3,170 | 768 | -103.1881 | 28.461 | 298.15 | 0.843 | 13.314 | -3.97 |
P.T.y.t | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 33 | 1,294 | 599 | -102.73017 | 19.859 | 298.15 | 0.608 | 10.185 | -3.037 |
S.S.F.S | O=C1N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 53 | 29 | 244 | 184 | -91.04892 | 42.84 | 298.15 | 0.817 | 5.8 | -1.729 |
Q.MeS.Y.a | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 1,128 | 385 | -103.0013 | 29.624 | 298.15 | 0.462 | 9.58 | -2.856 |
G.Met.N.F | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 4 | 58 | 31 | 990 | 274 | -95.75087 | 24.417 | 298.15 | 0.537 | 10.337 | -3.082 |
V.F.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 75 | 37 | 1,846 | 372 | -109.58557 | 33.848 | 298.15 | 0.505 | 13.318 | -3.971 |
C.y.n.S | NC(=O)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 32 | 566 | 422 | -99.90962 | 15.147 | 298.15 | 0.91 | 8.176 | -2.438 |
w.V.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 35 | 1,780 | 333 | -105.61255 | 58.559 | 298.15 | 0.353 | 12.18 | -3.631 |
Y.Mey.MeW.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 45 | 2,901 | 762 | -130.86405 | 11.769 | 298.15 | 0.604 | 13.759 | -4.102 |
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