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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeA.F.F.C | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 64 | 34 | 1,141 | 242 | -100.16158 | 47.595 | 298.15 | 0.753 | 10.39 | -3.098 |
A.V.V.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 58 | 26 | 875 | 29 | -82.97999 | 89.09 | 298.15 | 0.096 | 11.685 | -3.484 |
P.A.T.Mef | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,497 | 200 | -94.58489 | 35.138 | 298.15 | 0.554 | 11.494 | -3.427 |
F.I.L.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 72 | 34 | 5,751 | 2,195 | -104.27257 | 16.261 | 298.15 | 0.837 | 14.639 | -4.365 |
W.Q.S.MeG | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C1=O | 4 | 62 | 34 | 851 | 583 | -103.4958 | 20.895 | 298.15 | 0.992 | 8.618 | -2.569 |
N.P.Mev.L | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 2,103 | 266 | -97.96361 | 15.118 | 298.15 | 0.489 | 12.804 | -3.817 |
MeG.W.P.MeG | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)CC1=O | 4 | 58 | 31 | 379 | 136 | -91.9348 | 32.894 | 298.15 | 0.629 | 8.681 | -2.588 |
q.L.G.V | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 59 | 28 | 2,247 | 536 | -89.47377 | 31.614 | 298.15 | 0.528 | 11.572 | -3.45 |
C.C.V.N | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 27 | 1,348 | 582 | -86.45931 | 28.939 | 298.15 | 0.718 | 9.234 | -2.753 |
L.p.p.p | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 61 | 29 | 340 | 61 | -89.44301 | 21.199 | 298.15 | 0.696 | 9.78 | -2.916 |
W.C.G.S | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N1 | 4 | 53 | 30 | 178 | 178 | -90.74408 | 56.634 | 298.15 | 0.796 | 3.798 | -1.132 |
V.C.Y.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 37 | 1,690 | 642 | -111.48437 | 8.38 | 298.15 | 0.995 | 12.835 | -3.827 |
Y.V.A.w | CC(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 | 71 | 38 | 1,387 | 415 | -111.90771 | 19.227 | 298.15 | 0.554 | 12.186 | -3.633 |
Y.V.F.y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 42 | 1,498 | 443 | -123.13018 | 7.475 | 298.15 | 0.657 | 12.446 | -3.711 |
F.S.MeS.N | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CO | 4 | 59 | 32 | 381 | 104 | -99.81985 | 35.455 | 298.15 | 0.618 | 7.688 | -2.292 |
p.N.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 31 | 929 | 554 | -99.02474 | 20.548 | 298.15 | 1.06 | 8.88 | -2.648 |
Y.G.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 282 | 198 | -102.26309 | 40.466 | 298.15 | 0.402 | 4.522 | -1.348 |
S.P.MeN.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 56 | 29 | 685 | 144 | -93.43087 | 23.204 | 298.15 | 0.655 | 9.465 | -2.822 |
I.w.G.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 57 | 30 | 669 | 291 | -89.76919 | 15.739 | 298.15 | 0.828 | 10.81 | -3.223 |
MeG.F.I.w | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 38 | 2,944 | 1,065 | -110.98879 | 9.502 | 298.15 | 0.507 | 13.374 | -3.988 |
Q.A.F.MeA | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 31 | 715 | 92 | -94.85993 | 81.478 | 298.15 | 0.266 | 8.856 | -2.64 |
C.p.C.S | O=C1N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 47 | 25 | 649 | 626 | -79.85204 | 4.6 | 298.15 | 0.72 | 8.532 | -2.544 |
C.S.f.p | O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 56 | 30 | 449 | 300 | -91.49064 | 18.178 | 298.15 | 0.875 | 7.698 | -2.295 |
Q.Q.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 198 | 198 | -106.52857 | 28.77 | 298.15 | 0.69 | 4.788 | -1.428 |
S.Mey.MeT.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 69 | 36 | 2,160 | 850 | -113.39192 | 21.534 | 298.15 | 0.406 | 11.415 | -3.403 |
i.Q.T.f | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 35 | 1,875 | 618 | -108.42534 | 27.006 | 298.15 | 0.359 | 11.029 | -3.288 |
A.l.G.n | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O | 4 | 50 | 25 | 973 | 144 | -79.9707 | 19.158 | 298.15 | 0.658 | 11.802 | -3.519 |
T.Q.S.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 795 | 449 | -102.98806 | 16.774 | 298.15 | 0.948 | 8.906 | -2.655 |
A.L.C.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 2,959 | 801 | -79.96316 | 2.758 | 298.15 | 0.8 | 14.39 | -4.29 |
V.G.T.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 47 | 23 | 676 | 76 | -74.37436 | 67.377 | 298.15 | 0.41 | 9.583 | -2.857 |
L.N.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 31 | 3,499 | 1,124 | -99.86801 | 17.299 | 298.15 | 0.709 | 14.056 | -4.191 |
MeL.a.V.W | CC(C)C[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 72 | 35 | 4,192 | 1,121 | -105.60303 | 15.946 | 298.15 | 0.567 | 14.237 | -4.245 |
F.V.Y.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 929 | 302 | -108.22474 | 43.804 | 298.15 | 0.46 | 10.215 | -3.046 |
F.L.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 74 | 34 | 2,831 | 464 | -104.1975 | 32.807 | 298.15 | 0.476 | 14.142 | -4.217 |
C.F.s.MeW | CN1C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 38 | 2,055 | 1,171 | -111.96359 | 7.273 | 298.15 | 0.908 | 12.091 | -3.605 |
A.T.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 67 | 33 | 3,694 | 753 | -102.83707 | 15.149 | 298.15 | 0.412 | 13.31 | -3.968 |
Q.N.N.MeN | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 62 | 34 | 46 | 22 | -108.9589 | 91.161 | 298.15 | 0.176 | 2.956 | -0.881 |
y.y.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 44 | 2,106 | 1,493 | -129.62003 | 6.604 | 298.15 | 1.367 | 12.161 | -3.626 |
I.F.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 30 | 1,076 | 118 | -91.52986 | 50.979 | 298.15 | 0.414 | 11.638 | -3.47 |
G.P.P.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 49 | 26 | 30 | 30 | -81.11684 | 55.384 | 298.15 | 0.206 | 1.865 | -0.556 |
A.A.A.G | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 37 | 19 | 100 | 6 | -60.80861 | 99.23 | 298.15 | 0.02 | 6.632 | -1.977 |
W.G.Mew.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 75 | 41 | 2,673 | 1,036 | -119.63019 | 5.884 | 298.15 | 0.459 | 13.639 | -4.066 |
A.L.Mev.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 62 | 28 | 2,848 | 313 | -90.20772 | 30.002 | 298.15 | 0.48 | 13.841 | -4.127 |
Q.Y.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 39 | 2,445 | 1,163 | -116.99016 | 35.336 | 298.15 | 0.849 | 11.519 | -3.434 |
S.F.Mes.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,955 | 705 | -99.65194 | 25.817 | 298.15 | 0.286 | 11.021 | -3.286 |
Y.Q.MeN.F | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 4 | 75 | 41 | 1,318 | 637 | -123.48426 | 20.004 | 298.15 | 0.411 | 9.512 | -2.836 |
A.MeQ.MeQ.MeQ | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 70 | 35 | 3,247 | 628 | -111.95679 | 19.222 | 298.15 | 0.511 | 11.995 | -3.576 |
I.Y.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 3,131 | 1,358 | -112.652 | 29.134 | 298.15 | 1.171 | 11.988 | -3.574 |
V.N.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 59 | 28 | 1,597 | 263 | -89.46958 | 62.771 | 298.15 | 0.457 | 11.811 | -3.521 |
S.C.W.F | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 66 | 37 | 836 | 671 | -108.79915 | 8.854 | 298.15 | 1.096 | 9.867 | -2.942 |
F.N.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 54 | 29 | 689 | 159 | -88.5218 | 19.728 | 298.15 | 0.556 | 10.826 | -3.228 |
F.W.Y.p | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 44 | 1,808 | 1,114 | -125.78509 | 11.784 | 298.15 | 1.208 | 11.05 | -3.295 |
F.C.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 37 | 3,255 | 1,323 | -110.57217 | 7.24 | 298.15 | 1.046 | 13.965 | -4.164 |
W.G.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 49 | 28 | 133 | 131 | -84.33158 | 23.247 | 298.15 | 0.79 | 5.545 | -1.653 |
V.I.p.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 4 | 63 | 29 | 1,856 | 407 | -92.36841 | 32.593 | 298.15 | 0.317 | 11.75 | -3.503 |
F.F.A.G | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 57 | 31 | 246 | 85 | -90.58239 | 27.051 | 298.15 | 0.25 | 8.368 | -2.495 |
n.MeF.MeV.W | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 80 | 42 | 2,697 | 794 | -123.8202 | 27.024 | 298.15 | 0.532 | 12.226 | -3.645 |
P.MeA.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 30 | 780 | 111 | -91.42751 | 26.464 | 298.15 | 0.657 | 11.848 | -3.533 |
C.MeG.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CS)NC1=O | 4 | 45 | 23 | 540 | 102 | -72.54112 | 14.397 | 298.15 | 0.683 | 10.507 | -3.133 |
s.w.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 35 | 514 | 511 | -107.55986 | 19.562 | 298.15 | 1.31 | 7.634 | -2.276 |
F.A.C.MeC | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 4 | 55 | 29 | 2,102 | 689 | -88.5165 | 9.751 | 298.15 | 0.8 | 12.811 | -3.82 |
L.N.Q.T | CC(C)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 | 64 | 32 | 1,130 | 501 | -103.19992 | 29.63 | 298.15 | 0.41 | 9.636 | -2.873 |
Y.a.C.G | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 49 | 27 | 229 | 79 | -83.01953 | 14.526 | 298.15 | 0.541 | 9.489 | -2.829 |
I.MeG.S.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 4 | 57 | 28 | 1,479 | 541 | -90.3641 | 37.207 | 298.15 | 0.484 | 9.98 | -2.976 |
MeQ.t.MeW.Q | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 78 | 41 | 1,930 | 717 | -125.82922 | 36.202 | 298.15 | 0.505 | 10.184 | -3.036 |
Y.S.MeQ.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(N)=O | 4 | 63 | 34 | 640 | 364 | -107.05891 | 36.184 | 298.15 | 0.593 | 7.568 | -2.256 |
L.w.Q.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 3,288 | 2,424 | -127.9004 | 6.862 | 298.15 | 0.878 | 12.841 | -3.828 |
Mew.Q.L.l | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 4 | 82 | 40 | 4,474 | 2,327 | -121.59991 | 46.493 | 298.15 | 0.458 | 12.754 | -3.802 |
MeQ.A.W.F | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 40 | 3,132 | 1,615 | -117.48456 | 12.069 | 298.15 | 0.951 | 12.631 | -3.766 |
L.MeN.T.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 64 | 32 | 1,533 | 320 | -103.19761 | 44.444 | 298.15 | 0.312 | 10.421 | -3.107 |
Y.Y.P.W | 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]1Cc1ccc(O)cc1 | 4 | 80 | 45 | 1,690 | 1,150 | -129.85969 | 4.305 | 298.15 | 1.098 | 12.109 | -3.61 |
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 | 1,325 | 428 | -107.6869 | 15.057 | 298.15 | 0.46 | 10.397 | -3.1 |
C.Mef.a.Y | C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 1,402 | 253 | -104.24075 | 24.589 | 298.15 | 0.855 | 11.022 | -3.286 |
S.W.F.MeQ | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(N)=O | 4 | 75 | 41 | 1,227 | 818 | -121.54882 | 16.08 | 298.15 | 1.069 | 10.77 | -3.211 |
y.Mey.MeF.MeT | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 85 | 45 | 5,974 | 1,202 | -133.52043 | 9.375 | 298.15 | 0.822 | 14.969 | -4.463 |
S.G.y.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 1,069 | 342 | -93.33299 | 24.108 | 298.15 | 0.503 | 10.326 | -3.079 |
MeW.A.MeA.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 72 | 35 | 3,386 | 89 | -105.60181 | 25.914 | 298.15 | 0.2 | 14.171 | -4.225 |
Mei.I.MeN.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 69 | 32 | 4,074 | 715 | -103.02844 | 30.201 | 298.15 | 0.45 | 13.899 | -4.144 |
S.G.P.Y | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 53 | 29 | 336 | 237 | -89.15675 | 19.319 | 298.15 | 0.662 | 6.862 | -2.046 |
V.Q.V.F | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 34 | 1,804 | 266 | -104.36145 | 61.488 | 298.15 | 0.28 | 10.368 | -3.091 |
i.V.V.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 33 | 1,885 | 206 | -101.03535 | 49.377 | 298.15 | 0.39 | 12.644 | -3.77 |
G.y.L.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,570 | 414 | -108.23967 | 10.831 | 298.15 | 0.638 | 13.462 | -4.014 |
Q.G.Men.A | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 51 | 27 | 275 | 69 | -86.46174 | 85.066 | 298.15 | 0.296 | 5.679 | -1.693 |
Mes.F.A.Y | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 1,871 | 695 | -105.0547 | 8.759 | 298.15 | 0.659 | 12.287 | -3.663 |
W.W.L.MeS | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 4 | 81 | 43 | 2,938 | 1,989 | -125.96294 | 17.732 | 298.15 | 0.735 | 11.845 | -3.531 |
L.C.Mel.f | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 72 | 34 | 7,821 | 1,841 | -104.27459 | 9.824 | 298.15 | 1.207 | 15.126 | -4.51 |
N.I.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 28 | 2,072 | 610 | -89.46458 | 30.431 | 298.15 | 0.641 | 12.029 | -3.587 |
L.W.Q.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 3,335 | 2,001 | -127.8991 | 12.982 | 298.15 | 0.795 | 11.962 | -3.567 |
MeA.L.V.P | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 28 | 2,328 | 62 | -88.30165 | 21.382 | 298.15 | 0.473 | 14.144 | -4.217 |
I.G.I.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC1=O | 4 | 67 | 29 | 3,437 | 259 | -92.47183 | 37.872 | 298.15 | 0.454 | 13.53 | -4.034 |
q.MeI.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 74 | 33 | 3,098 | 691 | -105.30216 | 44.633 | 298.15 | 0.238 | 12.325 | -3.675 |
C.C.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 35 | 4,065 | 2,159 | -105.75852 | 5.82 | 298.15 | 0.742 | 13.983 | -4.169 |
Mel.F.T.t | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 70 | 34 | 3,574 | 821 | -105.99281 | 24.099 | 298.15 | 0.577 | 13.384 | -3.99 |
Mes.V.MeG.Q | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C1=O | 4 | 57 | 28 | 1,111 | 106 | -90.37033 | 85.872 | 298.15 | 0.226 | 9.5 | -2.832 |
MeF.L.T.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 79 | 39 | 4,698 | 666 | -116.8145 | 30.985 | 298.15 | 0.504 | 14.259 | -4.251 |
S.Mev.W.Mes | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 68 | 35 | 2,548 | 656 | -107.39842 | 23.674 | 298.15 | 0.436 | 12.387 | -3.693 |
MeT.L.N.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 1,492 | 185 | -90.36511 | 36.636 | 298.15 | 0.495 | 11.813 | -3.522 |
Y.N.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 78 | 41 | 1,781 | 737 | -124.23193 | 44.671 | 298.15 | 0.488 | 10.56 | -3.148 |
W.Mef.Mev.P | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 80 | 41 | 2,662 | 504 | -119.477 | 23.637 | 298.15 | 0.562 | 12.703 | -3.788 |
L.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](CC(C)C)NC1=O | 4 | 71 | 31 | 3,913 | 737 | -99.70938 | 34.7 | 298.15 | 0.553 | 14.427 | -4.301 |
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