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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.C.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 919 | 367 | -96.99387 | 8.421 | 298.15 | 0.403 | 11.203 | -3.34 |
N.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](CC(N)=O)NC1=O | 4 | 70 | 39 | 1,148 | 752 | -118.79879 | 30.378 | 298.15 | 0.847 | 8.766 | -2.614 |
S.Mec.Mey.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 4 | 68 | 34 | 3,932 | 1,186 | -106.07832 | 19.809 | 298.15 | 0.699 | 12.934 | -3.856 |
P.I.C.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 5,132 | 1,272 | -88.37529 | 10.177 | 298.15 | 1.024 | 13.579 | -4.049 |
G.C.Mec.MeA | C[C@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 45 | 23 | 1,468 | 226 | -73.62563 | 8.759 | 298.15 | 0.59 | 12.958 | -3.864 |
MeL.I.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC1=O | 4 | 71 | 31 | 4,719 | 1,010 | -99.70089 | 19.564 | 298.15 | 0.616 | 13.62 | -4.061 |
W.Q.W.MeS | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CO | 4 | 79 | 44 | 1,651 | 1,321 | -129.29151 | 10.382 | 298.15 | 1.21 | 10.737 | -3.201 |
Mel.MeY.MeY.L | CC(C)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](CC(C)C)N(C)C1=O | 4 | 89 | 43 | 10,062 | 2,769 | -130.4006 | 6.64 | 298.15 | 0.729 | 15.637 | -4.662 |
T.W.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 33 | 1,284 | 520 | -100.17052 | 21.241 | 298.15 | 0.685 | 11.414 | -3.403 |
Q.Mef.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 662 | 111 | -109.32785 | 35.845 | 298.15 | 0.246 | 10.505 | -3.132 |
N.p.T.p | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 4 | 56 | 29 | 356 | 146 | -91.52319 | 39.691 | 298.15 | 0.858 | 6.895 | -2.056 |
MeL.Q.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O | 4 | 65 | 30 | 2,494 | 437 | -95.80336 | 58.573 | 298.15 | 0.425 | 11.233 | -3.349 |
MeT.A.Q.N | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 30 | 1,230 | 328 | -96.8634 | 34.695 | 298.15 | 0.631 | 10.612 | -3.164 |
MeV.V.Y.P | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 2,303 | 338 | -104.09989 | 28.768 | 298.15 | 0.63 | 13.253 | -3.951 |
A.L.C.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 33 | 1,898 | 952 | -99.35076 | 16.932 | 298.15 | 0.962 | 12.129 | -3.616 |
L.P.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 29 | 3,340 | 1,087 | -91.54493 | 37.282 | 298.15 | 0.836 | 11.75 | -3.503 |
W.W.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 77 | 41 | 1,710 | 846 | -118.73775 | 27.132 | 298.15 | 0.672 | 10.892 | -3.247 |
I.n.L.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 59 | 28 | 2,141 | 564 | -89.46986 | 23.736 | 298.15 | 0.606 | 12.876 | -3.839 |
Mev.N.V.MeY | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 73 | 36 | 2,795 | 361 | -111.60121 | 50.707 | 298.15 | 0.457 | 13.064 | -3.895 |
Y.I.MeF.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 83 | 43 | 6,590 | 1,925 | -125.37996 | 26.22 | 298.15 | 0.942 | 13.578 | -4.048 |
MeL.W.A.N | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 70 | 36 | 2,012 | 624 | -108.93368 | 24.431 | 298.15 | 0.495 | 11.732 | -3.498 |
Mev.MeV.S.Mey | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 4 | 73 | 35 | 2,528 | 331 | -109.16202 | 35.985 | 298.15 | 0.344 | 12.857 | -3.833 |
Mev.Y.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 73 | 36 | 2,939 | 902 | -111.60267 | 52.107 | 298.15 | 0.426 | 11.745 | -3.502 |
a.G.Q.S | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 45 | 24 | 289 | 129 | -77.6987 | 81.658 | 298.15 | 0.485 | 4.209 | -1.255 |
P.F.Met.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 2,421 | 439 | -100.91642 | 16.852 | 298.15 | 0.593 | 12.987 | -3.872 |
G.P.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 51 | 27 | 152 | 62 | -81.01778 | 26.708 | 298.15 | 0.173 | 6.765 | -2.017 |
A.A.MeQ.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 51 | 26 | 1,153 | 236 | -84.03092 | 57.056 | 298.15 | 0.603 | 9.608 | -2.865 |
MeF.p.N.MeF | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 74 | 39 | 1,059 | 106 | -115.06631 | 30.603 | 298.15 | 0.401 | 10.817 | -3.225 |
A.P.MeS.MeC | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 26 | 804 | 93 | -82.94142 | 22.975 | 298.15 | 0.483 | 11.013 | -3.284 |
W.F.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 74 | 39 | 1,682 | 947 | -115.05389 | 19.225 | 298.15 | 0.686 | 11.193 | -3.337 |
Mey.y.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 87 | 45 | 5,475 | 1,845 | -132.61893 | 15.785 | 298.15 | 0.879 | 14.301 | -4.264 |
l.l.G.A | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](CC(C)C)NC1=O | 4 | 55 | 25 | 1,671 | 137 | -79.8086 | 9.801 | 298.15 | 0.511 | 13.652 | -4.07 |
p.C.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 4 | 58 | 28 | 2,634 | 816 | -89.27976 | 7.327 | 298.15 | 0.719 | 13.226 | -3.943 |
I.Men.w.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 83 | 43 | 2,813 | 621 | -126.98387 | 27.271 | 298.15 | 0.599 | 12.396 | -3.696 |
C.S.C.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 52 | 26 | 2,160 | 743 | -84.02485 | 9.043 | 298.15 | 0.485 | 12.539 | -3.738 |
S.N.Y.f | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 1,294 | 803 | -111.55087 | 20.708 | 298.15 | 1.307 | 10.261 | -3.059 |
y.Men.MeS.Mec | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]1CC(N)=O | 4 | 66 | 35 | 3,976 | 1,109 | -109.40816 | 17.645 | 298.15 | 0.587 | 13.069 | -3.896 |
I.Y.N.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 36 | 5,173 | 2,265 | -111.59838 | 8.472 | 298.15 | 0.737 | 14.233 | -4.244 |
Mec.T.V.I | 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](CS)N(C)C1=O | 4 | 63 | 29 | 3,552 | 1,048 | -93.4515 | 11.586 | 298.15 | 0.592 | 13.201 | -3.936 |
Mel.N.T.S | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 30 | 1,631 | 654 | -97.5967 | 28.356 | 298.15 | 0.501 | 11.643 | -3.471 |
c.Mev.MeL.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 71 | 31 | 7,125 | 1,401 | -98.88325 | 32.416 | 298.15 | 0.787 | 14.275 | -4.256 |
MeC.MeG.V.C | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 2,509 | 367 | -79.96287 | 19.132 | 298.15 | 0.579 | 11.451 | -3.414 |
W.A.Y.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 1,334 | 810 | -108.81486 | 15.088 | 298.15 | 1.157 | 11.16 | -3.327 |
t.Mes.G.Y | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CO)N(C)C1=O | 4 | 56 | 30 | 1,400 | 415 | -94.23013 | 15.487 | 298.15 | 0.691 | 10.786 | -3.216 |
S.V.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 71 | 31 | 4,589 | 364 | -99.69824 | 45.267 | 298.15 | 0.439 | 14.564 | -4.342 |
S.V.W.W | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 41 | 847 | 504 | -119.63497 | 61.383 | 298.15 | 0.794 | 7.989 | -2.382 |
Y.P.s.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 67 | 37 | 793 | 445 | -111.2919 | 19.734 | 298.15 | 0.938 | 9.117 | -2.718 |
I.N.MeF.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 67 | 34 | 1,950 | 471 | -105.25297 | 32.917 | 298.15 | 0.599 | 11.858 | -3.536 |
W.Y.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 81 | 43 | 3,118 | 2,025 | -127.89981 | 39.154 | 298.15 | 0.975 | 11.125 | -3.317 |
Men.Met.A.MeW | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 71 | 37 | 3,595 | 716 | -112.99143 | 27.851 | 298.15 | 0.674 | 13.595 | -4.053 |
MeQ.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)N(C)C1=O | 4 | 55 | 28 | 1,370 | 320 | -90.44766 | 58.106 | 298.15 | 0.711 | 9.856 | -2.939 |
V.S.L.Mew | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 73 | 36 | 4,337 | 1,787 | -109.66761 | 9.262 | 298.15 | 0.517 | 13.926 | -4.152 |
C.V.Mes.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 2,902 | 976 | -90.2774 | 44.309 | 298.15 | 0.588 | 11 | -3.28 |
Mew.V.MeY.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 86 | 43 | 6,728 | 1,547 | -127.73648 | 11.652 | 298.15 | 0.417 | 15.299 | -4.561 |
V.I.G.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 4 | 59 | 27 | 1,381 | 110 | -87.03738 | 42.039 | 298.15 | 0.272 | 11.893 | -3.546 |
C.i.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 30 | 5,511 | 2,112 | -95.72516 | 10.398 | 298.15 | 0.888 | 14.472 | -4.315 |
C.L.P.Q | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 1,415 | 649 | -94.87564 | 21.102 | 298.15 | 0.821 | 10.204 | -3.042 |
I.F.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 34 | 877 | 175 | -100.08216 | 24.036 | 298.15 | 0.496 | 11.376 | -3.392 |
P.V.G.c | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)CNC1=O | 4 | 48 | 24 | 507 | 141 | -75.71017 | 20.236 | 298.15 | 0.369 | 8.777 | -2.617 |
Q.V.L.MeS | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 66 | 31 | 2,711 | 857 | -99.86609 | 40.206 | 298.15 | 0.416 | 11.999 | -3.578 |
MeN.MeW.Q.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 75 | 41 | 661 | 303 | -125.09119 | 45.242 | 298.15 | 0.548 | 7.778 | -2.319 |
L.A.F.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 65 | 31 | 2,369 | 339 | -94.69788 | 25.392 | 298.15 | 0.48 | 13.59 | -4.052 |
Q.A.Mec.P | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 4 | 55 | 28 | 191 | 40 | -88.53755 | 29.632 | 298.15 | 0.38 | 8.055 | -2.402 |
V.V.N.MeF | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 34 | 1,579 | 182 | -104.35943 | 74.348 | 298.15 | 0.309 | 11.577 | -3.452 |
n.n.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 66 | 32 | 2,743 | 896 | -102.29436 | 45.673 | 298.15 | 0.549 | 11.283 | -3.364 |
Y.Q.MeF.N | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 75 | 41 | 2,149 | 1,087 | -123.48471 | 19.864 | 298.15 | 0.778 | 10.18 | -3.035 |
Mew.MeS.Mew.MeS | CN1C(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 44 | 4,444 | 786 | -130.02313 | 22.161 | 298.15 | 0.709 | 13.862 | -4.133 |
L.MeL.MeL.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 77 | 33 | 6,441 | 608 | -104.13201 | 42.364 | 298.15 | 0.618 | 14.503 | -4.324 |
Q.C.f.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 1,435 | 726 | -102.17153 | 34.934 | 298.15 | 0.791 | 8.298 | -2.474 |
C.A.F.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 52 | 28 | 1,231 | 588 | -85.34997 | 3.817 | 298.15 | 0.563 | 11.937 | -3.559 |
Q.L.P.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 35 | 2,655 | 1,002 | -106.51699 | 9.562 | 298.15 | 0.635 | 11.885 | -3.544 |
V.P.C.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 29 | 1,602 | 670 | -91.70655 | 12.521 | 298.15 | 0.821 | 10.44 | -3.113 |
T.Q.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 31 | 1,270 | 440 | -100.77137 | 34.724 | 298.15 | 0.335 | 10.373 | -3.093 |
s.P.A.n | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 49 | 26 | 375 | 179 | -83.02178 | 47.875 | 298.15 | 0.829 | 6.424 | -1.915 |
N.t.C.S | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 27 | 596 | 344 | -88.17753 | 38.874 | 298.15 | 1.007 | 7.435 | -2.217 |
V.A.T.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 814 | 90 | -82.86584 | 32.731 | 298.15 | 0.547 | 11.202 | -3.34 |
V.MeT.W.N | CC(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)N(C)C1=O | 4 | 71 | 37 | 1,976 | 475 | -113.00171 | 35.507 | 298.15 | 0.619 | 11.245 | -3.353 |
N.MeW.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 76 | 38 | 2,563 | 611 | -115.26676 | 63.258 | 298.15 | 0.452 | 11.944 | -3.561 |
C.w.MeN.F | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 4 | 72 | 40 | 2,614 | 1,580 | -117.5619 | 5.253 | 298.15 | 1.076 | 13.017 | -3.881 |
Mey.T.L.MeW | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 84 | 43 | 4,064 | 970 | -128.63884 | 29.986 | 298.15 | 0.59 | 13.192 | -3.933 |
V.T.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 1,181 | 117 | -83.87367 | 43.36 | 298.15 | 0.451 | 11.636 | -3.469 |
MeF.W.V.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 86 | 45 | 2,925 | 337 | -129.04656 | 67.213 | 298.15 | 0.408 | 12.586 | -3.752 |
W.F.MeQ.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 84 | 46 | 1,806 | 947 | -132.37368 | 23.595 | 298.15 | 0.869 | 10.867 | -3.24 |
Mey.S.L.Mes | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 68 | 34 | 2,831 | 600 | -106.90201 | 38.108 | 298.15 | 0.638 | 12.654 | -3.773 |
G.T.i.W | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 1,632 | 610 | -100.17231 | 19.457 | 298.15 | 0.71 | 11.578 | -3.452 |
F.A.Mey.s | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 65 | 35 | 942 | 348 | -105.05368 | 30.422 | 298.15 | 0.197 | 10.126 | -3.019 |
Q.Mel.V.G | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 62 | 29 | 2,838 | 659 | -92.63768 | 34.853 | 298.15 | 0.371 | 11.856 | -3.535 |
L.L.S.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 33 | 2,532 | 916 | -101.92583 | 27.827 | 298.15 | 0.61 | 13.05 | -3.891 |
F.s.c.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,950 | 792 | -95.66832 | 14.636 | 298.15 | 0.677 | 11.713 | -3.492 |
L.N.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 66 | 31 | 2,797 | 855 | -99.86361 | 30.505 | 298.15 | 0.379 | 12.653 | -3.772 |
MeA.s.Q.Mew | C[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 68 | 36 | 2,685 | 916 | -109.82944 | 28.971 | 298.15 | 0.708 | 10.879 | -3.244 |
Mey.Mey.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 84 | 43 | 3,809 | 992 | -130.56715 | 39.655 | 298.15 | 0.613 | 12.692 | -3.784 |
S.T.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 26 | 1,018 | 134 | -84.76977 | 51.145 | 298.15 | 0.46 | 10.641 | -3.173 |
F.C.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 3,049 | 1,068 | -96.93009 | 14.675 | 298.15 | 1.154 | 12.434 | -3.707 |
P.G.G.W | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN1 | 4 | 52 | 29 | 97 | 96 | -85.59253 | 21.816 | 298.15 | 0.832 | 5.815 | -1.734 |
MeN.MeN.Y.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 79 | 44 | 2,383 | 1,022 | -131.22783 | 15.865 | 298.15 | 0.819 | 12.027 | -3.586 |
C.Y.c.c | O=C1N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 54 | 30 | 1,707 | 1,474 | -92.67119 | 5.114 | 298.15 | 1.333 | 11.751 | -3.504 |
f.W.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 83 | 44 | 2,164 | 811 | -125.8828 | 13.307 | 298.15 | 0.759 | 13.234 | -3.946 |
L.Mel.Mec.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 72 | 33 | 6,668 | 2,136 | -105.37943 | 14.929 | 298.15 | 0.654 | 14.262 | -4.252 |
MeV.MeY.W.A | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 4 | 77 | 40 | 2,606 | 548 | -118.23159 | 27.299 | 298.15 | 0.43 | 13.144 | -3.919 |
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