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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
I.Mec.L.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 66 | 30 | 4,503 | 1,225 | -94.70707 | 13.199 | 298.15 | 0.789 | 13.98 | -4.168 |
t.I.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 66 | 30 | 2,760 | 630 | -95.5285 | 32.314 | 298.15 | 0.558 | 12.751 | -3.802 |
C.L.G.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 51 | 26 | 1,011 | 431 | -83.21351 | 29.025 | 298.15 | 0.669 | 8.565 | -2.554 |
MeV.P.MeV.S | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 63 | 29 | 1,954 | 120 | -92.35585 | 28.164 | 298.15 | 0.308 | 12.518 | -3.732 |
T.T.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 26 | 816 | 303 | -85.74649 | 20.286 | 298.15 | 0.587 | 9.5 | -2.832 |
V.I.MeW.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 73 | 36 | 2,681 | 847 | -109.66713 | 29.608 | 298.15 | 0.311 | 12.811 | -3.82 |
MeC.MeY.l.W | 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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 42 | 5,698 | 2,054 | -124.64709 | 8.92 | 298.15 | 0.663 | 14.582 | -4.348 |
C.MeY.V.Mew | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 78 | 41 | 5,304 | 1,099 | -121.48167 | 8.943 | 298.15 | 0.651 | 14.896 | -4.441 |
W.q.Met.Q | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 75 | 40 | 798 | 459 | -122.66394 | 28.424 | 298.15 | 0.651 | 9.044 | -2.696 |
G.S.Y.F | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N1 | 4 | 59 | 33 | 487 | 288 | -98.72116 | 22.197 | 298.15 | 0.819 | 8.485 | -2.53 |
P.Y.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 31 | 844 | 285 | -95.49628 | 17.16 | 298.15 | 0.749 | 10.946 | -3.264 |
A.P.w.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 33 | 271 | 154 | -97.25533 | 20.074 | 298.15 | 0.865 | 8.272 | -2.466 |
I.Meq.w.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 73 | 37 | 3,828 | 1,498 | -112.09854 | 26.572 | 298.15 | 0.615 | 12.162 | -3.626 |
L.A.T.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 1,843 | 334 | -83.95336 | 9.136 | 298.15 | 0.509 | 12.77 | -3.807 |
S.Mev.MeN.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 4 | 66 | 31 | 2,403 | 257 | -99.86135 | 18.78 | 298.15 | 0.517 | 13.543 | -4.038 |
Y.I.t.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 75 | 39 | 3,089 | 1,242 | -118.63942 | 11.397 | 298.15 | 0.761 | 13.334 | -3.975 |
S.Y.C.W | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 67 | 38 | 1,250 | 1,055 | -112.87935 | 4.63 | 298.15 | 1.316 | 10.516 | -3.135 |
V.T.A.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 24 | 539 | 38 | -77.54393 | 85.396 | 298.15 | 0.187 | 10.476 | -3.123 |
V.P.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 53 | 25 | 719 | 76 | -78.79684 | 36.314 | 298.15 | 0.548 | 10.732 | -3.2 |
W.MeF.Q.n | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 78 | 43 | 1,272 | 791 | -127.15178 | 27.845 | 298.15 | 1.019 | 9.511 | -2.836 |
I.Mes.F.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 60 | 30 | 1,522 | 351 | -92.4224 | 33.698 | 298.15 | 0.435 | 11.305 | -3.37 |
I.T.T.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 2,170 | 541 | -91.18355 | 15.959 | 298.15 | 0.671 | 12.436 | -3.708 |
Y.V.Mew.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 75 | 40 | 3,767 | 1,998 | -119.1309 | 16.449 | 298.15 | 0.51 | 12.453 | -3.713 |
I.L.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 32 | 8,292 | 1,472 | -101.97575 | 7.852 | 298.15 | 0.826 | 16.23 | -4.839 |
i.Mev.Mec.l | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 71 | 31 | 6,805 | 1,013 | -98.88161 | 55.649 | 298.15 | 0.657 | 13.009 | -3.879 |
Mev.G.Y.W | CC(C)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 71 | 38 | 2,020 | 599 | -111.90132 | 19.552 | 298.15 | 0.653 | 12.488 | -3.723 |
F.Q.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 36 | 788 | 575 | -109.84955 | 11.628 | 298.15 | 0.936 | 8.791 | -2.621 |
MeG.N.C.P | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C1=O | 4 | 49 | 26 | 651 | 305 | -82.20396 | 8.461 | 298.15 | 0.745 | 9.587 | -2.858 |
n.T.MeN.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 62 | 33 | 1,738 | 889 | -106.52515 | 17.094 | 298.15 | 0.714 | 10.268 | -3.061 |
MeC.L.Mef.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 67 | 33 | 5,143 | 991 | -101.18375 | 5.631 | 298.15 | 0.711 | 15.658 | -4.668 |
S.S.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 33 | 997 | 566 | -101.06254 | 19.516 | 298.15 | 0.648 | 9.782 | -2.916 |
MeN.Met.l.N | CC(C)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](CC(N)=O)NC1=O | 4 | 67 | 33 | 1,040 | 107 | -106.3665 | 36.5 | 298.15 | 0.257 | 12.283 | -3.662 |
Q.Mev.Y.N | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 71 | 37 | 1,752 | 592 | -114.93348 | 63.262 | 298.15 | 0.365 | 9.647 | -2.876 |
F.N.Q.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 42 | 397 | 313 | -123.98558 | 16.731 | 298.15 | 0.864 | 7.824 | -2.333 |
N.L.Mef.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 67 | 34 | 2,655 | 600 | -105.25141 | 12.126 | 298.15 | 0.523 | 12.697 | -3.786 |
W.N.Mec.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 36 | 334 | 113 | -109.91716 | 71.486 | 298.15 | 0.399 | 6.368 | -1.899 |
Mec.a.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 2,216 | 180 | -79.88288 | 31.744 | 298.15 | 0.598 | 13.625 | -4.062 |
V.I.N.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](CC(N)=O)NC1=O | 4 | 63 | 30 | 1,318 | 224 | -96.70363 | 67.598 | 298.15 | 0.382 | 11.194 | -3.337 |
Q.MeV.S.G | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 54 | 27 | 604 | 71 | -87.20083 | 89.74 | 298.15 | 0.241 | 7.571 | -2.257 |
G.Q.Q.MeG | CN1CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C1=O | 4 | 51 | 27 | 310 | 139 | -86.46536 | 59.114 | 298.15 | 0.737 | 5.697 | -1.699 |
p.MeN.N.p | CN1C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 59 | 31 | 463 | 208 | -97.10837 | 7.627 | 298.15 | 0.625 | 9.392 | -2.8 |
V.A.N.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 50 | 25 | 808 | 114 | -79.96939 | 59.707 | 298.15 | 0.455 | 10.506 | -3.132 |
Mey.Q.p.Meq | CN1C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 75 | 39 | 2,884 | 1,411 | -120.24784 | 13.51 | 298.15 | 0.849 | 11.586 | -3.454 |
P.W.N.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 37 | 179 | 176 | -111.25885 | 25.846 | 298.15 | 0.874 | 5.616 | -1.674 |
Y.Y.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 71 | 37 | 1,948 | 537 | -111.40539 | 16.504 | 298.15 | 0.79 | 12.916 | -3.851 |
MeS.A.Q.P | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 28 | 849 | 202 | -89.3623 | 15.878 | 298.15 | 0.684 | 10.315 | -3.075 |
c.F.F.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N[C@H]1Cc1ccccc1 | 4 | 65 | 35 | 828 | 436 | -102.31913 | 11.682 | 298.15 | 0.752 | 9.54 | -2.844 |
N.A.N.Y | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 33 | 1,224 | 732 | -102.26064 | 13.392 | 298.15 | 0.924 | 10.282 | -3.066 |
c.V.C.MeT | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,168 | 719 | -87.19794 | 42.632 | 298.15 | 0.739 | 10.475 | -3.123 |
Y.Q.MeV.MeC | CC(C)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 71 | 36 | 2,057 | 678 | -111.67658 | 55.946 | 298.15 | 0.567 | 11.186 | -3.335 |
MeC.Y.Men.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 4 | 66 | 35 | 3,759 | 1,352 | -109.40836 | 17.267 | 298.15 | 1.004 | 13.473 | -4.017 |
V.V.MeW.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 83 | 43 | 2,218 | 769 | -125.07233 | 76.695 | 298.15 | 0.415 | 11.159 | -3.327 |
V.L.c.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC1=O | 4 | 65 | 29 | 3,304 | 788 | -92.5583 | 9.721 | 298.15 | 0.847 | 14.528 | -4.331 |
MeS.Q.Mey.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 72 | 38 | 1,865 | 634 | -118.9954 | 23.37 | 298.15 | 0.549 | 9.3 | -2.773 |
F.L.MeG.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 4 | 73 | 38 | 3,557 | 1,517 | -110.99112 | 16.638 | 298.15 | 1.037 | 13.79 | -4.112 |
V.C.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 2,598 | 545 | -97.94159 | 18.722 | 298.15 | 0.71 | 13.696 | -4.083 |
a.c.n.Y | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 4 | 56 | 31 | 778 | 353 | -95.8477 | 24.179 | 298.15 | 0.95 | 9.543 | -2.845 |
s.q.MeG.MeA | C[C@H]1C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)CC(=O)N1C | 4 | 51 | 26 | 1,488 | 287 | -84.03258 | 37.811 | 298.15 | 0.537 | 10.277 | -3.064 |
N.T.A.Y | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 32 | 1,006 | 410 | -99.83361 | 30.624 | 298.15 | 0.573 | 9.901 | -2.952 |
I.MeF.p.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 77 | 39 | 4,210 | 1,198 | -115.81027 | 6.991 | 298.15 | 0.966 | 13.615 | -4.059 |
C.I.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 60 | 28 | 4,317 | 1,251 | -89.46264 | 4.266 | 298.15 | 0.943 | 15.165 | -4.521 |
C.W.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 71 | 37 | 1,625 | 1,267 | -112.1776 | 13.877 | 298.15 | 0.812 | 11.007 | -3.282 |
I.MeV.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 76 | 37 | 3,337 | 783 | -110.92586 | 6.31 | 298.15 | 0.598 | 13.793 | -4.112 |
Q.V.N.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 31 | 1,327 | 367 | -99.13351 | 82.459 | 298.15 | 0.277 | 9.41 | -2.806 |
Meq.F.F.MeW | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 4 | 87 | 47 | 3,246 | 1,374 | -135.54119 | 10.249 | 298.15 | 0.771 | 13.502 | -4.026 |
MeT.S.G.Y | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 56 | 30 | 744 | 229 | -94.23371 | 37.104 | 298.15 | 0.489 | 8.849 | -2.638 |
N.G.c.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)CNC1=O | 4 | 39 | 22 | 119 | 117 | -70.54235 | 67.413 | 298.15 | 0.821 | 3.536 | -1.054 |
n.MeY.f.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 77 | 40 | 3,740 | 1,306 | -120.15646 | 11.59 | 298.15 | 0.52 | 12.84 | -3.828 |
W.T.Mev.Y | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 78 | 41 | 3,330 | 1,195 | -122.3032 | 41.159 | 298.15 | 0.611 | 12.435 | -3.707 |
Mef.S.F.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 74 | 40 | 2,286 | 767 | -115.86482 | 15.693 | 298.15 | 0.629 | 11.925 | -3.555 |
N.W.f.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 38 | 914 | 490 | -111.15599 | 21.752 | 298.15 | 0.93 | 9.705 | -2.893 |
V.P.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 29 | 2,006 | 390 | -90.45762 | 12.605 | 298.15 | 0.681 | 12.52 | -3.733 |
Mev.MeS.q.A | CC(C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 60 | 29 | 2,361 | 324 | -93.53202 | 43.089 | 298.15 | 0.394 | 11.747 | -3.502 |
F.T.F.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 40 | 1,128 | 372 | -115.87139 | 19.186 | 298.15 | 0.604 | 11.441 | -3.411 |
C.T.s.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,484 | 886 | -88.01546 | 6.952 | 298.15 | 0.654 | 12.729 | -3.795 |
V.F.N.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 38 | 1,553 | 629 | -113.82182 | 32.537 | 298.15 | 0.99 | 11.497 | -3.428 |
P.V.T.G | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 25 | 559 | 74 | -79.6971 | 42.372 | 298.15 | 0.31 | 9.294 | -2.771 |
G.W.P.S | O=C1CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 56 | 31 | 110 | 109 | -92.82334 | 35.586 | 298.15 | 0.624 | 4.144 | -1.235 |
G.Q.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 70 | 36 | 2,784 | 1,311 | -108.92641 | 14.489 | 298.15 | 0.59 | 12.284 | -3.663 |
c.MeI.Mel.S | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CS)C(=O)N1C | 4 | 66 | 30 | 4,885 | 1,128 | -96.61365 | 17.917 | 298.15 | 0.595 | 14.535 | -4.334 |
V.L.Y.P | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 3,466 | 1,045 | -104.09845 | 14.645 | 298.15 | 0.737 | 13.104 | -3.907 |
V.L.C.MeN | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 63 | 30 | 1,118 | 179 | -95.8819 | 22.915 | 298.15 | 0.283 | 10.818 | -3.226 |
S.W.t.S | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 33 | 849 | 578 | -101.9639 | 21.205 | 298.15 | 1.163 | 9.163 | -2.732 |
V.F.MeV.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 38 | 2,828 | 546 | -113.66232 | 20.045 | 298.15 | 0.202 | 13.527 | -4.033 |
L.C.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 74 | 32 | 7,628 | 1,499 | -102.04638 | 21.481 | 298.15 | 0.732 | 15.066 | -4.492 |
G.MeV.F.MeT | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 4 | 63 | 31 | 1,545 | 78 | -95.58971 | 53.034 | 298.15 | 0.167 | 12.853 | -3.832 |
N.I.MeY.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 71 | 37 | 1,087 | 188 | -114.93195 | 30.582 | 298.15 | 0.682 | 11.39 | -3.396 |
N.L.C.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 1,485 | 504 | -93.61471 | 27.67 | 298.15 | 0.828 | 10.264 | -3.06 |
V.MeA.MeA.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 64 | 28 | 2,496 | 44 | -89.30426 | 35.987 | 298.15 | 0.31 | 14.27 | -4.255 |
V.F.C.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 36 | 1,682 | 614 | -107.40644 | 16.26 | 298.15 | 0.726 | 12.35 | -3.682 |
Q.F.F.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 37 | 598 | 338 | -110.64254 | 16.848 | 298.15 | 0.748 | 8.796 | -2.623 |
N.V.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 1,533 | 261 | -89.55087 | 32.286 | 298.15 | 0.616 | 11.582 | -3.453 |
Q.l.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 62 | 29 | 2,545 | 957 | -92.63826 | 37.106 | 298.15 | 0.563 | 11.625 | -3.466 |
G.T.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 54 | 27 | 1,299 | 422 | -87.19799 | 11.915 | 298.15 | 0.683 | 12.144 | -3.621 |
c.A.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 2,191 | 301 | -83.06059 | 22.771 | 298.15 | 0.606 | 12.699 | -3.786 |
C.P.W.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 60 | 33 | 1,976 | 1,938 | -98.41914 | 4.934 | 298.15 | 1.511 | 11.043 | -3.292 |
P.G.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 42 | 22 | 158 | 67 | -69.37338 | 28.459 | 298.15 | 0.855 | 7.545 | -2.25 |
F.MeY.F.q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 81 | 44 | 4,040 | 1,504 | -128.71164 | 14.672 | 298.15 | 1.128 | 13.21 | -3.939 |
A.F.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 570 | 126 | -89.26018 | 63.695 | 298.15 | 0.359 | 9.659 | -2.88 |
A.N.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 51 | 26 | 1,039 | 286 | -83.21562 | 60.37 | 298.15 | 0.577 | 8.977 | -2.676 |
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