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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.P.L.F | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 35 | 1,117 | 301 | -106.52196 | 37.436 | 298.15 | 0.521 | 9.327 | -2.781 |
N.Q.C.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 64 | 32 | 1,561 | 770 | -102.37723 | 48.801 | 298.15 | 0.547 | 9.572 | -2.854 |
Mey.W.Mey.Mes | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 86 | 47 | 3,653 | 1,404 | -138.09179 | 19.057 | 298.15 | 0.535 | 12.586 | -3.752 |
P.Y.MeG.V | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 31 | 1,255 | 245 | -94.59833 | 36.903 | 298.15 | 0.587 | 11.407 | -3.401 |
MeG.C.A.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)CNC1=O | 4 | 38 | 20 | 187 | 27 | -64.05309 | 61.402 | 298.15 | 0.439 | 6.806 | -2.029 |
A.Mes.s.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 46 | 24 | 923 | 237 | -79.32795 | 24.145 | 298.15 | 0.877 | 10.128 | -3.02 |
Q.f.L.F | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 39 | 1,628 | 809 | -116.0819 | 20.846 | 298.15 | 0.587 | 11.39 | -3.396 |
t.N.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 64 | 32 | 1,580 | 813 | -103.19941 | 38.778 | 298.15 | 0.621 | 10.103 | -3.012 |
N.C.MeG.P | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C1=O | 4 | 49 | 26 | 222 | 94 | -82.2054 | 42.884 | 298.15 | 0.588 | 5.837 | -1.74 |
Mew.MeS.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 81 | 42 | 5,572 | 1,756 | -125.46109 | 22.93 | 298.15 | 0.706 | 14.042 | -4.187 |
Mef.Y.MeL.MeN | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 83 | 42 | 4,995 | 641 | -126.48684 | 32.101 | 298.15 | 0.413 | 14.064 | -4.193 |
W.L.P.f | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 77 | 40 | 1,842 | 708 | -116.31701 | 29.375 | 298.15 | 1.027 | 11.378 | -3.392 |
W.W.t.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 84 | 44 | 2,379 | 1,068 | -129.13405 | 42.403 | 298.15 | 0.571 | 11.408 | -3.401 |
C.P.P.MeY | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 63 | 33 | 565 | 152 | -99.99736 | 9.427 | 298.15 | 0.648 | 10.423 | -3.108 |
MeW.A.W.Mef | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 46 | 2,352 | 576 | -130.4558 | 10.006 | 298.15 | 0.583 | 13.468 | -4.016 |
l.P.S.y | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 33 | 1,778 | 939 | -101.82699 | 6.073 | 298.15 | 0.609 | 11.473 | -3.421 |
F.MeS.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 2,500 | 474 | -100.91704 | 12.387 | 298.15 | 0.726 | 12.719 | -3.792 |
Meq.W.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 4 | 70 | 36 | 2,549 | 1,391 | -108.9306 | 36.005 | 298.15 | 0.644 | 10.658 | -3.178 |
S.S.MeV.p | CC(C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 55 | 27 | 773 | 166 | -86.92025 | 64.438 | 298.15 | 0.562 | 8.261 | -2.463 |
P.T.MeW.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 74 | 37 | 3,850 | 1,099 | -111.82923 | 34.613 | 298.15 | 0.796 | 12.496 | -3.726 |
S.n.MeT.W | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 66 | 36 | 1,316 | 554 | -110.72747 | 32.993 | 298.15 | 0.872 | 9.49 | -2.829 |
C.S.l.y | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 1,800 | 822 | -99.74724 | 10.075 | 298.15 | 0.763 | 12.952 | -3.862 |
A.T.S.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 26 | 510 | 204 | -84.93042 | 73.857 | 298.15 | 0.568 | 6.872 | -2.049 |
F.T.V.Mec | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 64 | 32 | 2,515 | 654 | -98.84155 | 29.877 | 298.15 | 0.547 | 11.959 | -3.566 |
Mel.I.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 31 | 7,502 | 2,813 | -98.88558 | 6.595 | 298.15 | 0.784 | 15.301 | -4.562 |
C.P.A.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 25 | 301 | 130 | -77.87283 | 21.793 | 298.15 | 0.881 | 8.161 | -2.433 |
A.Q.MeF.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 35 | 784 | 259 | -107.68552 | 40.226 | 298.15 | 0.706 | 9.107 | -2.715 |
t.N.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 71 | 37 | 3,094 | 1,589 | -112.99941 | 23.016 | 298.15 | 0.851 | 11.904 | -3.549 |
Mel.Mey.MeW.C | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 84 | 43 | 5,163 | 1,982 | -127.80968 | 21.759 | 298.15 | 0.766 | 13.787 | -4.111 |
Y.V.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 34 | 2,398 | 380 | -105.11001 | 31.585 | 298.15 | 0.441 | 13.955 | -4.161 |
W.L.Q.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 38 | 1,292 | 677 | -114.26408 | 37.563 | 298.15 | 0.867 | 9.213 | -2.747 |
P.S.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 1,811 | 520 | -90.09489 | 35.316 | 298.15 | 0.904 | 11.323 | -3.376 |
s.N.V.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 27 | 581 | 260 | -88.09631 | 35.118 | 298.15 | 0.525 | 8.204 | -2.446 |
Y.T.C.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 63 | 33 | 1,740 | 532 | -103.81714 | 14.007 | 298.15 | 0.505 | 12.063 | -3.597 |
Q.F.Y.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 82 | 46 | 978 | 768 | -133.28785 | 21.776 | 298.15 | 0.807 | 8.488 | -2.531 |
I.P.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]2CCCN2C1=O | 4 | 71 | 36 | 1,669 | 751 | -108.66089 | 6.51 | 298.15 | 0.667 | 12.025 | -3.585 |
Mes.Mes.V.S | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 2,754 | 541 | -88.82434 | 37.475 | 298.15 | 0.696 | 12.348 | -3.682 |
I.T.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 71 | 31 | 3,218 | 595 | -99.70793 | 34.808 | 298.15 | 0.413 | 14.039 | -4.186 |
Y.Mew.f.l | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 87 | 46 | 4,773 | 1,735 | -133.12323 | 7.496 | 298.15 | 1.193 | 14.519 | -4.329 |
P.I.T.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 34 | 1,424 | 349 | -104.99661 | 20.537 | 298.15 | 0.539 | 11.087 | -3.306 |
S.Mes.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 58 | 28 | 2,034 | 550 | -91.99023 | 31.82 | 298.15 | 0.491 | 11.247 | -3.353 |
W.F.p.Mew | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 85 | 47 | 1,998 | 1,084 | -132.6127 | 7.584 | 298.15 | 1.045 | 12.182 | -3.632 |
S.V.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 28 | 1,221 | 230 | -91.10721 | 34.022 | 298.15 | 0.41 | 11.805 | -3.52 |
V.P.T.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 2,237 | 965 | -105.4964 | 9.771 | 298.15 | 0.728 | 12.434 | -3.707 |
A.MeC.Mec.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 60 | 28 | 4,940 | 671 | -89.46135 | 18.044 | 298.15 | 0.412 | 14.002 | -4.175 |
I.T.W.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 37 | 919 | 568 | -112.99762 | 44.092 | 298.15 | 0.303 | 9.188 | -2.739 |
P.c.A.MeL | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 4 | 57 | 27 | 1,702 | 188 | -85.20668 | 19.3 | 298.15 | 0.565 | 12.719 | -3.792 |
V.MeV.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 30 | 2,736 | 244 | -96.54226 | 81.473 | 298.15 | 0.19 | 12.445 | -3.711 |
MeV.I.q.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 2,644 | 647 | -99.05259 | 48.213 | 298.15 | 0.333 | 10.442 | -3.113 |
I.MeW.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 72 | 35 | 4,241 | 1,565 | -105.59874 | 11.916 | 298.15 | 0.532 | 14.106 | -4.206 |
C.Mes.a.W | C[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 1,525 | 682 | -97.07808 | 20.234 | 298.15 | 1.077 | 11.148 | -3.324 |
Mef.MeN.C.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 62 | 33 | 1,293 | 411 | -102.15979 | 35.72 | 298.15 | 0.482 | 9.404 | -2.804 |
Mec.N.G.MeS | CN1C(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CS | 4 | 49 | 26 | 782 | 216 | -84.10575 | 20.864 | 298.15 | 0.487 | 9.112 | -2.717 |
Q.W.Mew.A | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 78 | 43 | 1,852 | 1,133 | -125.23073 | 26.36 | 298.15 | 1.16 | 10.898 | -3.249 |
Mew.L.T.Mew | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 87 | 45 | 5,870 | 2,269 | -132.2994 | 14.98 | 298.15 | 0.565 | 14.411 | -4.297 |
MeI.P.L.S | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 66 | 30 | 3,565 | 712 | -95.51814 | 21.59 | 298.15 | 0.588 | 12.533 | -3.737 |
Mei.P.V.MeC | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 66 | 30 | 3,320 | 410 | -94.70768 | 46.791 | 298.15 | 0.479 | 13.001 | -3.876 |
S.G.S.P | O=C1CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N1 | 4 | 43 | 23 | 55 | 55 | -74.25532 | 59.559 | 298.15 | 0.585 | 2.989 | -0.891 |
MeS.Y.Men.W | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CC(N)=O | 4 | 76 | 42 | 3,610 | 1,733 | -125.62372 | 3.639 | 298.15 | 0.806 | 13.649 | -4.069 |
Mes.Q.Mev.Meq | CC(C)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 70 | 34 | 1,896 | 243 | -109.5257 | 75.311 | 298.15 | 0.405 | 10.601 | -3.161 |
MeT.P.Mec.W | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 69 | 36 | 2,829 | 885 | -108.73832 | 25.818 | 298.15 | 0.878 | 12.237 | -3.648 |
Q.F.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 35 | 880 | 744 | -107.76637 | 13.74 | 298.15 | 1.177 | 9.267 | -2.763 |
Y.G.I.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,240 | 385 | -104.15984 | 22.063 | 298.15 | 0.794 | 11.709 | -3.491 |
MeI.n.Mey.MeS | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 74 | 37 | 6,363 | 1,329 | -115.65991 | 11.384 | 298.15 | 0.588 | 14.883 | -4.437 |
P.C.Q.a | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 27 | 659 | 332 | -85.37548 | 24.126 | 298.15 | 0.824 | 7.77 | -2.317 |
Y.Mew.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 39 | 2,829 | 860 | -115.07047 | 18.383 | 298.15 | 0.558 | 13.458 | -4.013 |
F.F.W.G | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 71 | 40 | 540 | 317 | -113.21303 | 14.985 | 298.15 | 0.9 | 9.537 | -2.844 |
L.V.G.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 27 | 1,569 | 300 | -86.30186 | 27.911 | 298.15 | 0.489 | 11.689 | -3.485 |
MeC.T.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 68 | 35 | 2,572 | 799 | -106.5838 | 27.043 | 298.15 | 0.488 | 12.188 | -3.634 |
Mey.Mey.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 78 | 40 | 4,485 | 1,374 | -121.79788 | 13.841 | 298.15 | 0.657 | 13.551 | -4.04 |
V.Mec.W.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 65 | 34 | 2,098 | 1,009 | -103.41393 | 36.215 | 298.15 | 0.983 | 10.817 | -3.225 |
t.P.Mel.w | CC(C)C[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 74 | 37 | 2,565 | 1,086 | -111.82473 | 32.675 | 298.15 | 0.723 | 11.763 | -3.507 |
I.G.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 66 | 32 | 3,741 | 1,036 | -98.77146 | 5.138 | 298.15 | 0.605 | 14.235 | -4.244 |
W.MeA.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 70 | 36 | 3,405 | 1,199 | -108.93212 | 10.827 | 298.15 | 0.632 | 13.857 | -4.132 |
A.MeA.Met.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 62 | 28 | 2,634 | 54 | -90.20429 | 50.299 | 298.15 | 0.336 | 14.23 | -4.243 |
y.Mev.C.y | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 72 | 38 | 3,530 | 1,609 | -114.64816 | 11.579 | 298.15 | 0.978 | 13.786 | -4.11 |
I.P.P.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 763 | 175 | -93.78408 | 17.562 | 298.15 | 0.587 | 9.788 | -2.918 |
I.MeV.N.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 71 | 32 | 2,755 | 69 | -102.13697 | 64 | 298.15 | 0.169 | 13.66 | -4.073 |
MeC.C.MeC.F | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 4 | 59 | 31 | 2,939 | 931 | -94.92846 | 23.907 | 298.15 | 1.19 | 12.068 | -3.598 |
w.Mef.A.a | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O | 4 | 67 | 36 | 1,577 | 403 | -104.658 | 25.679 | 298.15 | 0.772 | 12.751 | -3.802 |
A.F.MeW.MeW | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 84 | 46 | 2,875 | 747 | -130.45297 | 16.326 | 298.15 | 0.66 | 13.73 | -4.093 |
W.n.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 71 | 38 | 2,119 | 1,482 | -115.43068 | 13.925 | 298.15 | 0.867 | 11.187 | -3.335 |
F.Meq.A.S | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 32 | 2,000 | 747 | -98.91803 | 27.305 | 298.15 | 0.627 | 10.423 | -3.108 |
Y.Mey.Mey.Mey | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 93 | 51 | 4,093 | 1,143 | -149.33214 | 20.356 | 298.15 | 0.718 | 13.211 | -3.939 |
C.Q.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 66 | 31 | 4,153 | 1,406 | -99.04763 | 24.251 | 298.15 | 0.799 | 11.721 | -3.495 |
C.P.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 1,144 | 191 | -85.21137 | 40.116 | 298.15 | 0.498 | 10.885 | -3.245 |
Met.F.Met.L | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 73 | 35 | 4,706 | 632 | -109.16204 | 23.877 | 298.15 | 0.571 | 14.976 | -4.465 |
W.N.V.l | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 37 | 1,964 | 1,087 | -112.10233 | 51.551 | 298.15 | 0.572 | 10.791 | -3.217 |
T.Y.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 33 | 2,144 | 797 | -102.91775 | 6.896 | 298.15 | 0.632 | 13.651 | -4.07 |
q.Mef.q.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 67 | 35 | 2,630 | 971 | -107.68793 | 29.225 | 298.15 | 0.904 | 11.213 | -3.343 |
C.L.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 2,081 | 979 | -114.6493 | 7.721 | 298.15 | 0.969 | 13.574 | -4.047 |
A.W.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 74 | 39 | 2,384 | 886 | -115.07261 | 30.866 | 298.15 | 0.739 | 11.357 | -3.386 |
A.C.V.MeS | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C1=O | 4 | 51 | 25 | 1,486 | 219 | -80.78163 | 22.264 | 298.15 | 0.217 | 10.939 | -3.262 |
MeV.Mef.MeV.W | CC(C)[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 85 | 42 | 3,754 | 535 | -123.65342 | 36.412 | 298.15 | 0.263 | 14.294 | -4.262 |
MeA.MeV.Q.Mef | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 72 | 35 | 3,593 | 162 | -107.5212 | 73.615 | 298.15 | 0.252 | 13.119 | -3.911 |
P.w.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 81 | 43 | 2,253 | 1,249 | -124.0599 | 21.842 | 298.15 | 1.291 | 11.713 | -3.492 |
F.C.MeN.S | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 4 | 59 | 32 | 464 | 154 | -99.00092 | 36.363 | 298.15 | 0.685 | 7.86 | -2.344 |
V.Q.T.t | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 885 | 321 | -97.60613 | 80.316 | 298.15 | 0.294 | 8.699 | -2.594 |
Met.P.N.MeC | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 59 | 30 | 633 | 98 | -95.77445 | 64.87 | 298.15 | 0.465 | 8.561 | -2.553 |
W.W.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 91 | 49 | 3,992 | 1,921 | -140.86609 | 33.311 | 298.15 | 1.01 | 12.859 | -3.834 |
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