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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
t.t.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CS)NC1=O | 4 | 58 | 28 | 2,586 | 604 | -91.18757 | 15.201 | 298.15 | 0.667 | 12.726 | -3.794 |
N.N.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,461 | 682 | -107.68475 | 22.555 | 298.15 | 0.549 | 10.428 | -3.109 |
I.G.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 58 | 26 | 1,273 | 72 | -82.97668 | 46.054 | 298.15 | 0.311 | 11.668 | -3.479 |
G.p.c.G | O=C1CNC(=O)[C@@H](CS)NC(=O)[C@H]2CCCN2C(=O)CN1 | 4 | 39 | 21 | 58 | 58 | -66.20538 | 26.977 | 298.15 | 0.716 | 5.002 | -1.491 |
S.L.P.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 30 | 4,737 | 1,059 | -95.52741 | 23.277 | 298.15 | 0.71 | 13.899 | -4.144 |
N.W.Y.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 45 | 896 | 653 | -130.11853 | 18.178 | 298.15 | 0.879 | 9.081 | -2.707 |
MeT.F.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 61 | 32 | 1,265 | 150 | -98.9249 | 25.592 | 298.15 | 0.385 | 11.508 | -3.431 |
T.MeL.Mec.C | CC(C)C[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 61 | 29 | 3,654 | 1,015 | -93.52693 | 15.578 | 298.15 | 0.68 | 14.003 | -4.175 |
V.MeW.Men.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 71 | 37 | 3,989 | 1,380 | -112.17578 | 14.105 | 298.15 | 0.751 | 13.829 | -4.123 |
MeV.F.Q.S | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 67 | 34 | 978 | 275 | -105.25467 | 67.952 | 298.15 | 0.213 | 9.289 | -2.769 |
Y.L.G.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 71 | 38 | 2,401 | 1,301 | -111.90199 | 5.893 | 298.15 | 0.703 | 13.223 | -3.942 |
C.Y.Y.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 73 | 41 | 1,612 | 867 | -120.03668 | 3.737 | 298.15 | 0.895 | 12.728 | -3.795 |
T.A.Y.F | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 1,055 | 283 | -105.06128 | 18.909 | 298.15 | 0.435 | 11.383 | -3.394 |
MeN.S.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 34 | 1,349 | 505 | -107.06373 | 44.973 | 298.15 | 0.788 | 9.948 | -2.966 |
s.T.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 26 | 615 | 216 | -86.567 | 63.271 | 298.15 | 0.636 | 7.405 | -2.208 |
w.F.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 70 | 37 | 1,468 | 642 | -107.82465 | 9.02 | 298.15 | 0.681 | 12.442 | -3.71 |
Meq.T.W.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)NC1=O | 4 | 75 | 40 | 509 | 195 | -122.66917 | 64.5 | 298.15 | 0.606 | 7.267 | -2.167 |
N.G.MeA.P | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 48 | 25 | 98 | 17 | -78.96246 | 63.967 | 298.15 | 0.18 | 5.858 | -1.747 |
W.l.P.Q | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 74 | 38 | 3,014 | 2,161 | -114.25872 | 9.253 | 298.15 | 0.968 | 12.337 | -3.678 |
MeQ.MeQ.Q.MeC | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CS | 4 | 71 | 36 | 1,573 | 347 | -115.20775 | 41.871 | 298.15 | 0.54 | 10.087 | -3.007 |
T.L.V.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 34 | 1,919 | 467 | -106.00909 | 29.916 | 298.15 | 0.427 | 12.881 | -3.84 |
q.q.G.G | NC(=O)CC[C@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 48 | 26 | 114 | 114 | -83.29608 | 48.791 | 298.15 | 0.687 | 3.728 | -1.112 |
Mes.S.MeC.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1CO | 4 | 53 | 27 | 1,378 | 393 | -86.99747 | 35.367 | 298.15 | 0.86 | 9.313 | -2.777 |
A.t.G.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 45 | 24 | 546 | 167 | -77.69827 | 31.255 | 298.15 | 0.716 | 9.072 | -2.705 |
Mef.W.L.p | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 80 | 41 | 3,596 | 1,435 | -119.48269 | 16.89 | 298.15 | 0.868 | 13.499 | -4.025 |
Mew.G.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 59 | 32 | 859 | 273 | -97.07563 | 42.091 | 298.15 | 0.87 | 8.999 | -2.683 |
Meq.P.L.W | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 39 | 7,669 | 3,929 | -117.42278 | 10.673 | 298.15 | 1.107 | 14.004 | -4.175 |
A.L.T.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 53 | 25 | 1,188 | 99 | -80.70987 | 37.207 | 298.15 | 0.45 | 12.364 | -3.686 |
N.T.V.C | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 1,229 | 405 | -90.44804 | 28.465 | 298.15 | 0.52 | 10.55 | -3.145 |
F.T.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 60 | 30 | 901 | 197 | -92.42815 | 33.205 | 298.15 | 0.458 | 11.324 | -3.376 |
G.G.L.P | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 47 | 23 | 345 | 85 | -72.4623 | 39.537 | 298.15 | 0.761 | 8.76 | -2.612 |
Y.Q.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 3,774 | 2,182 | -120.15628 | 11.125 | 298.15 | 0.89 | 12.586 | -3.753 |
V.p.l.C | CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 2,580 | 998 | -88.37699 | 20.885 | 298.15 | 0.809 | 12.129 | -3.616 |
V.a.a.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | 4 | 57 | 29 | 1,211 | 209 | -89.27442 | 32.727 | 298.15 | 0.421 | 11.86 | -3.536 |
I.L.V.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 30 | 2,558 | 364 | -96.54332 | 40.665 | 298.15 | 0.41 | 13.589 | -4.051 |
Mei.P.Men.l | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N1C | 4 | 72 | 33 | 3,904 | 459 | -104.2872 | 16.252 | 298.15 | 0.707 | 14.599 | -4.353 |
Meq.V.Met.C | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 64 | 31 | 3,422 | 680 | -99.95065 | 23.953 | 298.15 | 0.604 | 12.089 | -3.604 |
Q.Mew.P.N | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 72 | 39 | 1,636 | 1,145 | -117.58439 | 8.959 | 298.15 | 1.218 | 11.058 | -3.297 |
N.F.W.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 45 | 1,480 | 1,174 | -130.11782 | 2.552 | 298.15 | 1.065 | 10.859 | -3.238 |
Q.MeS.G.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CO | 4 | 49 | 26 | 721 | 400 | -84.10784 | 23.115 | 298.15 | 0.791 | 7.743 | -2.309 |
S.I.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 30 | 2,942 | 891 | -96.5365 | 35.378 | 298.15 | 0.49 | 12.966 | -3.866 |
MeY.Q.W.MeN | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 82 | 45 | 1,213 | 675 | -134.38989 | 29.925 | 298.15 | 0.507 | 9.837 | -2.933 |
F.G.Mev.Mew | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 4 | 73 | 38 | 1,847 | 211 | -110.9955 | 39.644 | 298.15 | 0.618 | 12.947 | -3.86 |
A.T.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 913 | 74 | -80.70985 | 21.556 | 298.15 | 0.222 | 12.445 | -3.711 |
W.A.P.T | 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 | 62 | 33 | 1,195 | 392 | -99.16355 | 15.198 | 298.15 | 0.851 | 10.96 | -3.268 |
F.Y.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 37 | 1,451 | 325 | -110.49771 | 44.641 | 298.15 | 0.499 | 11.898 | -3.547 |
MeA.W.S.F | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 68 | 37 | 1,473 | 684 | -108.72093 | 15.81 | 298.15 | 0.64 | 11.434 | -3.409 |
n.L.MeQ.S | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 64 | 32 | 1,923 | 806 | -103.19493 | 31.944 | 298.15 | 0.682 | 10.601 | -3.161 |
L.MeY.MeY.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 90 | 46 | 7,634 | 1,463 | -135.78546 | 13.206 | 298.15 | 0.853 | 15.196 | -4.531 |
S.F.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,490 | 587 | -97.75081 | 15.764 | 298.15 | 0.492 | 10.945 | -3.263 |
A.W.Mev.Mes | CC(C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 67 | 34 | 2,200 | 318 | -103.33292 | 34.918 | 298.15 | 0.405 | 12.401 | -3.697 |
MeY.W.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 78 | 41 | 3,425 | 1,606 | -122.29629 | 9.134 | 298.15 | 0.734 | 13.257 | -3.953 |
L.P.A.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 50 | 24 | 503 | 53 | -75.6297 | 46.568 | 298.15 | 0.638 | 9.882 | -2.946 |
S.Mey.A.G | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 52 | 28 | 464 | 90 | -86.99986 | 35.146 | 298.15 | 0.448 | 9.318 | -2.778 |
Mev.A.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 33 | 2,822 | 474 | -101.93958 | 31.59 | 298.15 | 0.334 | 13.853 | -4.13 |
G.W.Mel.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 75 | 36 | 4,604 | 934 | -108.77017 | 22.332 | 298.15 | 0.846 | 14.328 | -4.272 |
Q.MeA.Y.s | C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 62 | 33 | 2,001 | 698 | -102.9993 | 25.169 | 298.15 | 0.721 | 10.663 | -3.179 |
N.T.c.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 4 | 46 | 25 | 672 | 397 | -80.94286 | 21.192 | 298.15 | 1.08 | 8.887 | -2.65 |
C.C.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 25 | 946 | 639 | -80.1237 | 15.674 | 298.15 | 1.083 | 9.493 | -2.83 |
C.P.G.G | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CN1 | 4 | 39 | 21 | 51 | 51 | -66.20868 | 48.146 | 298.15 | 0.673 | 3.709 | -1.106 |
Mel.Meq.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 81 | 38 | 3,801 | 799 | -117.02554 | 39.267 | 298.15 | 0.541 | 13.853 | -4.13 |
C.W.c.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 4 | 57 | 32 | 899 | 859 | -97.15842 | 4.954 | 298.15 | 1.089 | 9.622 | -2.869 |
Y.T.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 34 | 4,611 | 1,905 | -106.08197 | 9.269 | 298.15 | 0.811 | 14.667 | -4.373 |
Y.Met.A.l | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 33 | 4,215 | 789 | -102.84059 | 11.572 | 298.15 | 0.537 | 15.082 | -4.497 |
P.T.G.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 55 | 29 | 236 | 60 | -88.25049 | 45.175 | 298.15 | 0.619 | 7.213 | -2.151 |
W.c.N.W | NC(=O)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 | 73 | 42 | 1,411 | 1,389 | -122.14412 | 10.37 | 298.15 | 1.708 | 10.226 | -3.049 |
V.V.y.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 75 | 35 | 3,110 | 388 | -108.27277 | 24.721 | 298.15 | 0.331 | 14.341 | -4.276 |
N.c.A.F | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 30 | 1,046 | 438 | -91.76925 | 6.962 | 298.15 | 0.743 | 11.343 | -3.382 |
C.Y.W.C | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 67 | 38 | 1,861 | 1,569 | -112.05799 | 1.849 | 298.15 | 1.099 | 12.989 | -3.873 |
C.V.P.Q | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 29 | 914 | 367 | -91.70913 | 19.435 | 298.15 | 0.753 | 9.908 | -2.954 |
p.L.C.W | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 35 | 2,789 | 1,624 | -104.67665 | 6.163 | 298.15 | 1.028 | 13.112 | -3.909 |
P.L.S.Mev | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 2,407 | 473 | -92.36013 | 29.112 | 298.15 | 0.424 | 12.891 | -3.844 |
Q.T.MeS.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 62 | 32 | 578 | 262 | -104.09463 | 55.889 | 298.15 | 0.376 | 6.782 | -2.022 |
G.Q.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 54 | 27 | 587 | 202 | -86.38431 | 39.579 | 298.15 | 0.375 | 7.46 | -2.224 |
P.W.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 2,458 | 1,093 | -116.31797 | 17.498 | 298.15 | 1.01 | 12.224 | -3.645 |
W.q.Y.W | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 86 | 49 | 1,971 | 1,710 | -141.03219 | 14.003 | 298.15 | 1.395 | 9.957 | -2.969 |
F.p.L.P | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 1,537 | 469 | -99.01 | 11.804 | 298.15 | 0.722 | 12.403 | -3.698 |
F.Mef.N.W | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 81 | 45 | 2,239 | 1,115 | -129.20734 | 9.921 | 298.15 | 0.906 | 12.387 | -3.693 |
MeY.i.P.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 74 | 37 | 3,207 | 1,022 | -113.7621 | 25.548 | 298.15 | 0.795 | 11.845 | -3.532 |
f.L.P.T | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 2,130 | 463 | -100.92039 | 21.633 | 298.15 | 0.698 | 12.259 | -3.655 |
W.W.F.MeG | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O | 4 | 78 | 44 | 1,785 | 1,034 | -124.12339 | 33.688 | 298.15 | 1.387 | 10.367 | -3.091 |
MeC.F.c.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 4 | 56 | 30 | 1,824 | 789 | -92.58105 | 5.857 | 298.15 | 1.092 | 12.052 | -3.593 |
C.MeA.F.MeS | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 58 | 30 | 1,796 | 322 | -92.49967 | 21.199 | 298.15 | 0.459 | 12.428 | -3.705 |
I.G.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 52 | 24 | 956 | 88 | -76.63591 | 43.615 | 298.15 | 0.461 | 11.294 | -3.367 |
Q.L.Q.N | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 892 | 287 | -108.79868 | 26.776 | 298.15 | 0.528 | 8.748 | -2.608 |
F.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](Cc2ccccc2)NC1=O | 4 | 76 | 38 | 2,369 | 629 | -113.66152 | 27.332 | 298.15 | 0.443 | 13.309 | -3.968 |
Y.Y.P.C | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 67 | 37 | 1,163 | 777 | -110.47572 | 5.38 | 298.15 | 1.221 | 11.278 | -3.362 |
L.Mef.f.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 81 | 39 | 5,387 | 1,160 | -115.91375 | 27.755 | 298.15 | 0.752 | 14.969 | -4.463 |
MeI.N.C.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 69 | 32 | 3,352 | 567 | -102.20585 | 30.492 | 298.15 | 0.498 | 13.315 | -3.97 |
Mev.MeC.N.F | CC(C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 67 | 34 | 1,774 | 316 | -104.43333 | 55.937 | 298.15 | 0.374 | 10.727 | -3.198 |
P.Q.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 31 | 637 | 628 | -98.20258 | 14.545 | 298.15 | 1.138 | 7.645 | -2.279 |
MeS.q.t.N | C[C@H](O)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 31 | 1,115 | 516 | -100.92699 | 24.184 | 298.15 | 0.852 | 10.042 | -2.994 |
G.F.q.Mey | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 68 | 37 | 1,545 | 483 | -110.65392 | 18.501 | 298.15 | 0.721 | 10.532 | -3.14 |
MeQ.N.Mef.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 76 | 38 | 5,267 | 1,427 | -117.18409 | 29.129 | 298.15 | 0.829 | 13.745 | -4.098 |
F.Mes.c.W | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H]1CO | 4 | 69 | 38 | 2,370 | 1,562 | -111.96409 | 15.758 | 298.15 | 1.122 | 10.991 | -3.277 |
Y.N.MeL.A | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 67 | 34 | 1,784 | 282 | -105.26948 | 47.968 | 298.15 | 0.538 | 11.698 | -3.488 |
i.i.T.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 62 | 28 | 2,175 | 172 | -90.20821 | 49.719 | 298.15 | 0.388 | 12.878 | -3.84 |
MeL.S.Met.V | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 66 | 30 | 3,969 | 410 | -97.43699 | 32.193 | 298.15 | 0.508 | 13.576 | -4.048 |
P.A.T.Mev | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 57 | 27 | 1,326 | 111 | -86.03035 | 22.323 | 298.15 | 0.363 | 12.122 | -3.614 |
C.N.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 2,332 | 883 | -93.61328 | 11.255 | 298.15 | 0.665 | 12.417 | -3.702 |
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