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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeS.MeQ.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 73 | 35 | 2,139 | 271 | -112.69311 | 47.726 | 298.15 | 0.256 | 11.393 | -3.397 |
N.y.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 73 | 36 | 4,802 | 2,071 | -111.60234 | 5.853 | 298.15 | 0.817 | 14.921 | -4.449 |
Mec.Mec.n.G | CN1C(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 4 | 49 | 26 | 817 | 175 | -83.29361 | 24.02 | 298.15 | 0.746 | 9.701 | -2.892 |
I.MeY.Y.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 81 | 42 | 4,392 | 2,358 | -127.39668 | 3.651 | 298.15 | 1.098 | 14.117 | -4.209 |
F.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](Cc2ccccc2)NC1=O | 4 | 75 | 36 | 4,955 | 1,542 | -110.68909 | 19.477 | 298.15 | 0.554 | 14.424 | -4.3 |
MeW.P.N.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 37 | 443 | 229 | -110.0893 | 11.542 | 298.15 | 0.7 | 8.816 | -2.629 |
L.Q.C.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 30 | 858 | 246 | -95.88679 | 60.535 | 298.15 | 0.193 | 9.996 | -2.98 |
S.F.MeY.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 74 | 38 | 3,013 | 1,012 | -114.555 | 13.192 | 298.15 | 0.617 | 12.97 | -3.867 |
Mew.MeA.MeA.P | C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 67 | 34 | 1,530 | 126 | -101.42859 | 43.487 | 298.15 | 0.488 | 13.388 | -3.992 |
N.I.A.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 2,378 | 459 | -95.96249 | 23.793 | 298.15 | 0.645 | 11.896 | -3.547 |
Q.Y.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 34 | 1,071 | 726 | -106.24542 | 9.044 | 298.15 | 0.673 | 10.589 | -3.157 |
V.S.W.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 36 | 2,174 | 977 | -109.82704 | 17.469 | 298.15 | 0.627 | 11.795 | -3.517 |
MeC.W.S.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 4 | 66 | 36 | 708 | 460 | -109.9108 | 28.98 | 298.15 | 0.76 | 7.191 | -2.144 |
Q.S.Q.MeF | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 68 | 36 | 1,385 | 806 | -111.74882 | 26.353 | 298.15 | 0.967 | 9.446 | -2.816 |
Q.V.C.n | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 1,582 | 646 | -96.0477 | 36.943 | 298.15 | 0.922 | 9.435 | -2.813 |
Q.Mel.Y.Mec | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 74 | 37 | 5,237 | 2,016 | -114.84991 | 14.142 | 298.15 | 0.742 | 13.313 | -3.969 |
F.F.N.MeF | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 77 | 42 | 1,866 | 617 | -121.46458 | 20.408 | 298.15 | 0.452 | 10.981 | -3.274 |
Y.s.MeN.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 2,968 | 1,247 | -109.32652 | 10.614 | 298.15 | 0.708 | 12.969 | -3.867 |
I.N.F.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 70 | 35 | 3,577 | 1,106 | -108.41995 | 15.152 | 298.15 | 0.492 | 13.088 | -3.902 |
MeY.Mey.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 40 | 4,208 | 1,409 | -120.98351 | 23.284 | 298.15 | 0.892 | 13.404 | -3.996 |
W.c.s.A | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 56 | 31 | 734 | 506 | -93.91225 | 9.234 | 298.15 | 0.871 | 9.834 | -2.932 |
MeN.L.F.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 42 | 2,784 | 893 | -123.82499 | 24.802 | 298.15 | 0.807 | 12.473 | -3.719 |
a.G.a.G | C[C@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)CNC1=O | 4 | 34 | 18 | 16 | 2 | -57.64111 | 99.997 | 298.15 | 0 | 4.367 | -1.302 |
l.MeQ.Q.N | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 70 | 35 | 1,700 | 806 | -111.96033 | 38.984 | 298.15 | 0.649 | 10.591 | -3.158 |
L.G.P.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 57 | 28 | 920 | 438 | -88.45755 | 32.631 | 298.15 | 0.933 | 9.713 | -2.896 |
Y.W.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 39 | 1,139 | 660 | -116.8651 | 9.531 | 298.15 | 0.637 | 10.361 | -3.089 |
S.N.Y.G | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 30 | 612 | 422 | -93.49281 | 25.179 | 298.15 | 1.392 | 8.782 | -2.618 |
P.s.V.Mec | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 4 | 55 | 27 | 1,436 | 302 | -86.1097 | 21.025 | 298.15 | 0.565 | 11.223 | -3.346 |
S.W.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 33 | 1,374 | 790 | -100.24635 | 12.021 | 298.15 | 0.806 | 11.272 | -3.361 |
MeL.MeL.w.Y | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 89 | 44 | 7,964 | 2,254 | -130.90176 | 25.408 | 298.15 | 0.865 | 14.875 | -4.435 |
Mei.I.A.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 70 | 30 | 4,312 | 632 | -95.63928 | 19.222 | 298.15 | 0.445 | 13.441 | -4.007 |
F.T.L.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 1,399 | 302 | -102.83161 | 28.642 | 298.15 | 0.52 | 12.418 | -3.703 |
MeW.MeW.I.P | CC[C@H](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]2CCCN2C1=O | 4 | 87 | 45 | 4,276 | 1,386 | -130.39197 | 13.104 | 298.15 | 0.659 | 14.27 | -4.255 |
Mey.Q.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 81 | 42 | 4,194 | 2,237 | -127.3997 | 8.01 | 298.15 | 0.774 | 13.551 | -4.04 |
Q.W.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 2,180 | 1,548 | -112.99499 | 12.924 | 298.15 | 0.838 | 11.238 | -3.351 |
N.Mes.S.G | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]1CO | 4 | 46 | 25 | 350 | 173 | -81.75792 | 51.012 | 298.15 | 0.887 | 6.492 | -1.936 |
F.Q.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 42 | 1,624 | 919 | -123.8205 | 23.397 | 298.15 | 0.745 | 11.122 | -3.316 |
MeT.Y.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 81 | 41 | 4,067 | 682 | -124.96844 | 18.281 | 298.15 | 0.404 | 14.536 | -4.334 |
c.I.Mes.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 55 | 27 | 2,468 | 1,163 | -87.18977 | 9.999 | 298.15 | 0.683 | 12.103 | -3.608 |
V.P.T.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 51 | 25 | 420 | 44 | -79.6947 | 31.353 | 298.15 | 0.33 | 9.259 | -2.761 |
q.Mev.P.MeG | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 60 | 29 | 1,251 | 143 | -91.62202 | 34.506 | 298.15 | 0.429 | 11.383 | -3.394 |
Y.y.Q.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 78 | 41 | 2,314 | 605 | -124.23969 | 40.235 | 298.15 | 0.591 | 11.012 | -3.283 |
Met.F.F.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 71 | 37 | 3,257 | 989 | -111.37901 | 16.182 | 298.15 | 0.524 | 13.658 | -4.072 |
W.A.F.Y | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 42 | 1,523 | 798 | -120.45803 | 6.725 | 298.15 | 0.853 | 11.78 | -3.512 |
T.N.Y.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 38 | 1,444 | 744 | -114.72034 | 14.995 | 298.15 | 0.851 | 11.385 | -3.394 |
a.a.C.G | C[C@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](C)NC1=O | 4 | 38 | 20 | 166 | 40 | -64.05225 | 33.123 | 298.15 | 0.365 | 7.785 | -2.321 |
I.MeI.P.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 77 | 33 | 6,963 | 708 | -104.12577 | 10.785 | 298.15 | 0.526 | 15.591 | -4.648 |
Q.C.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 52 | 27 | 672 | 228 | -87.28352 | 60.576 | 298.15 | 0.588 | 7.097 | -2.116 |
y.V.Mes.Mec | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 65 | 33 | 3,251 | 958 | -102.91174 | 26.15 | 298.15 | 0.741 | 12.793 | -3.814 |
F.V.A.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 813 | 111 | -90.52133 | 50.959 | 298.15 | 0.635 | 10.794 | -3.218 |
I.C.S.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 1,120 | 325 | -77.61183 | 12.054 | 298.15 | 0.593 | 10.322 | -3.077 |
W.A.Mec.N | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 62 | 34 | 1,317 | 630 | -102.67868 | 33.917 | 298.15 | 1.074 | 10.113 | -3.015 |
Y.C.A.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 29 | 814 | 475 | -90.24605 | 8.332 | 298.15 | 0.641 | 10.276 | -3.064 |
a.A.Q.Q | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 28 | 653 | 236 | -89.63658 | 34.469 | 298.15 | 0.588 | 8.452 | -2.52 |
T.T.Mey.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 33 | 2,064 | 625 | -104.63271 | 25.889 | 298.15 | 0.547 | 11.063 | -3.298 |
S.q.q.MeS | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CO | 4 | 59 | 31 | 777 | 469 | -100.9226 | 23.878 | 298.15 | 0.867 | 7.933 | -2.365 |
c.P.T.Mel | CC(C)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 | 61 | 29 | 2,522 | 800 | -92.4428 | 18.387 | 298.15 | 0.656 | 12.436 | -3.708 |
Q.Men.V.Y | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 1,176 | 442 | -114.93312 | 47.292 | 298.15 | 0.493 | 10.064 | -3 |
MeG.P.Q.Y | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 4 | 62 | 33 | 352 | 154 | -101.09431 | 25.21 | 298.15 | 0.536 | 8.093 | -2.413 |
S.F.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 28 | 596 | 228 | -86.17074 | 30.091 | 298.15 | 0.901 | 8.966 | -2.673 |
T.P.c.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 32 | 928 | 440 | -98.74414 | 26.924 | 298.15 | 0.924 | 9.262 | -2.762 |
W.MeY.MeG.P | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C1=O | 4 | 72 | 39 | 1,800 | 592 | -114.05675 | 12.689 | 298.15 | 0.688 | 12.146 | -3.621 |
l.Y.A.T | CC(C)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 | 64 | 32 | 2,519 | 594 | -99.67508 | 15.986 | 298.15 | 0.484 | 13.229 | -3.944 |
T.V.p.C | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 4 | 55 | 27 | 1,073 | 291 | -86.11463 | 19.599 | 298.15 | 0.519 | 10.82 | -3.226 |
f.W.P.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 1,379 | 541 | -116.31574 | 36.51 | 298.15 | 0.876 | 10.674 | -3.183 |
S.F.N.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 52 | 29 | 235 | 165 | -89.41729 | 34.379 | 298.15 | 0.499 | 5.172 | -1.542 |
T.Y.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 1,603 | 464 | -115.47344 | 24.254 | 298.15 | 0.468 | 12.16 | -3.625 |
Q.Met.Men.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 68 | 34 | 1,741 | 344 | -110.42677 | 52.789 | 298.15 | 0.512 | 10.409 | -3.104 |
W.P.A.S | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 32 | 434 | 227 | -95.99218 | 20.22 | 298.15 | 0.683 | 7.648 | -2.28 |
A.MeS.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 2,342 | 245 | -87.03763 | 32.091 | 298.15 | 0.356 | 12.788 | -3.813 |
i.L.A.MeQ | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 31 | 4,969 | 957 | -98.96587 | 15.901 | 298.15 | 0.481 | 14.036 | -4.185 |
MeW.V.MeW.q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 87 | 46 | 3,051 | 1,460 | -134.72979 | 26.516 | 298.15 | 0.468 | 12.159 | -3.625 |
MeA.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](C)N(C)C1=O | 4 | 67 | 34 | 3,036 | 872 | -103.33747 | 15.617 | 298.15 | 0.349 | 12.985 | -3.872 |
G.Q.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 53 | 26 | 1,302 | 235 | -83.13651 | 36.779 | 298.15 | 0.717 | 10.619 | -3.166 |
T.i.N.T | 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](CC(N)=O)NC1=O | 4 | 61 | 30 | 1,661 | 467 | -97.60396 | 20.377 | 298.15 | 0.446 | 11.539 | -3.44 |
Mev.Q.Y.Y | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 41 | 3,256 | 1,358 | -124.23401 | 15.992 | 298.15 | 0.653 | 12.831 | -3.826 |
T.N.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 1,689 | 327 | -96.70278 | 64.769 | 298.15 | 0.451 | 11.559 | -3.446 |
G.Q.MeS.S | CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CO | 4 | 49 | 26 | 205 | 92 | -84.92861 | 69.754 | 298.15 | 0.525 | 4.657 | -1.389 |
V.W.i.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 73 | 37 | 1,693 | 800 | -112.10283 | 39.425 | 298.15 | 0.586 | 11.415 | -3.403 |
C.Y.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 34 | 910 | 622 | -104.34232 | 12.868 | 298.15 | 1.188 | 9.432 | -2.812 |
p.MeF.N.p | CN1C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 65 | 34 | 352 | 115 | -102.3364 | 18.614 | 298.15 | 0.552 | 8.75 | -2.609 |
A.P.Q.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 35 | 311 | 175 | -104.76316 | 40.23 | 298.15 | 0.385 | 5.283 | -1.575 |
t.C.W.MeF | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 72 | 39 | 3,749 | 2,059 | -115.13402 | 9.787 | 298.15 | 1.035 | 13.464 | -4.014 |
Y.T.Mef.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 69 | 37 | 3,235 | 1,420 | -111.46851 | 4.729 | 298.15 | 0.646 | 13.855 | -4.131 |
MeF.P.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 65 | 33 | 854 | 162 | -99.90997 | 26.49 | 298.15 | 0.675 | 10.64 | -3.172 |
Mef.I.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 73 | 37 | 3,806 | 926 | -110.49243 | 16.195 | 298.15 | 0.479 | 13.821 | -4.121 |
L.MeY.G.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 66 | 32 | 2,863 | 645 | -98.76924 | 30.097 | 298.15 | 0.464 | 13.424 | -4.002 |
W.T.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 41 | 2,730 | 1,061 | -122.3037 | 12.113 | 298.15 | 0.739 | 13.208 | -3.938 |
A.N.N.MeW | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 36 | 1,394 | 699 | -109.09191 | 25.552 | 298.15 | 1.177 | 10.786 | -3.216 |
S.F.S.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 66 | 37 | 404 | 317 | -109.61853 | 34.059 | 298.15 | 1.105 | 7.22 | -2.153 |
F.W.C.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 79 | 45 | 950 | 762 | -127.36994 | 14.493 | 298.15 | 0.946 | 8.384 | -2.5 |
G.MeI.I.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 70 | 30 | 4,992 | 177 | -95.63325 | 40.539 | 298.15 | 0.428 | 14.405 | -4.295 |
w.Q.MeF.w | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 88 | 49 | 1,668 | 1,121 | -140.11909 | 24.987 | 298.15 | 0.967 | 9.556 | -2.849 |
t.S.V.N | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,118 | 386 | -91.26614 | 28.276 | 298.15 | 0.443 | 10.309 | -3.074 |
MeQ.MeQ.Men.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(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 | 73 | 36 | 2,150 | 182 | -115.12467 | 29.588 | 298.15 | 0.252 | 12.433 | -3.707 |
Mes.Met.y.MeW | C[C@H](O)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 79 | 42 | 4,439 | 1,513 | -126.35808 | 19.366 | 298.15 | 0.567 | 14.305 | -4.265 |
P.I.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 2,305 | 1,108 | -104.67734 | 28.76 | 298.15 | 0.928 | 9.715 | -2.897 |
MeT.L.Meq.MeW | CC(C)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)N(C)C1=O | 4 | 83 | 41 | 4,649 | 1,496 | -125.66373 | 53.649 | 298.15 | 0.414 | 12.065 | -3.597 |
T.F.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 73 | 37 | 1,942 | 523 | -110.48424 | 16.985 | 298.15 | 0.538 | 13.011 | -3.879 |
F.S.MeF.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 71 | 37 | 2,957 | 640 | -111.37604 | 19.25 | 298.15 | 0.644 | 13.117 | -3.911 |
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