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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
N.s.s.t | C[C@H](O)[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 50 | 27 | 492 | 287 | -88.99381 | 47.75 | 298.15 | 0.946 | 6.82 | -2.033 |
L.Y.Y.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 2,999 | 871 | -111.40594 | 6.09 | 298.15 | 0.817 | 14.246 | -4.247 |
Mes.a.a.Mes | C[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](C)NC1=O | 4 | 48 | 24 | 1,094 | 64 | -78.43003 | 33.945 | 298.15 | 0.479 | 11.885 | -3.544 |
Mes.C.A.N | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 26 | 1,060 | 448 | -84.10796 | 27.809 | 298.15 | 0.914 | 9.97 | -2.972 |
N.w.MeQ.MeF | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CCC(N)=O | 4 | 81 | 44 | 767 | 236 | -130.32113 | 70.204 | 298.15 | 0.501 | 8.122 | -2.422 |
MeY.N.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 68 | 35 | 1,540 | 375 | -108.51878 | 32.951 | 298.15 | 0.483 | 10.643 | -3.173 |
MeQ.l.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 68 | 31 | 5,259 | 1,555 | -98.96687 | 21.14 | 298.15 | 0.597 | 14.213 | -4.238 |
MeC.T.MeF.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 65 | 33 | 2,506 | 308 | -101.00226 | 13.18 | 298.15 | 0.603 | 13.049 | -3.891 |
W.Men.P.s | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 66 | 36 | 1,100 | 658 | -108.81995 | 8.094 | 298.15 | 0.818 | 9.918 | -2.957 |
t.G.t.F | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 29 | 681 | 136 | -90.16257 | 41.732 | 298.15 | 0.587 | 9.444 | -2.816 |
w.I.w.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 87 | 47 | 3,095 | 1,741 | -133.6277 | 6.559 | 298.15 | 0.93 | 13.613 | -4.059 |
MeL.L.L.y | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 37 | 7,642 | 2,052 | -114.60565 | 8.11 | 298.15 | 0.805 | 16.172 | -4.822 |
Y.G.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 31 | 558 | 286 | -96.66616 | 31.53 | 298.15 | 0.648 | 8.025 | -2.393 |
A.N.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 44 | 23 | 632 | 76 | -73.63486 | 38.163 | 298.15 | 0.638 | 10.524 | -3.138 |
MeG.V.G.Y | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 54 | 28 | 709 | 118 | -86.10558 | 40.177 | 298.15 | 0.279 | 10.535 | -3.141 |
Men.t.Mev.t | CC(C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 64 | 31 | 1,798 | 248 | -100.76536 | 71.916 | 298.15 | 0.248 | 11.956 | -3.565 |
P.L.P.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 1,106 | 383 | -88.19013 | 32.541 | 298.15 | 0.963 | 9.821 | -2.928 |
Y.F.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 44 | 1,411 | 1,039 | -129.62124 | 16.434 | 298.15 | 0.943 | 10.308 | -3.073 |
l.C.N.W | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 36 | 2,456 | 1,614 | -109.01291 | 9.918 | 298.15 | 1.07 | 11.736 | -3.499 |
Y.Y.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 80 | 45 | 1,538 | 1,249 | -133.69872 | 13.139 | 298.15 | 1.12 | 10.983 | -3.274 |
I.W.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 36 | 3,128 | 1,510 | -108.84934 | 13.697 | 298.15 | 0.949 | 13.439 | -4.007 |
p.I.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 3,649 | 1,301 | -91.54438 | 6.265 | 298.15 | 0.576 | 13.06 | -3.894 |
N.MeY.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 36 | 2,601 | 707 | -111.60083 | 52.235 | 298.15 | 0.342 | 11.581 | -3.453 |
t.l.Q.Mev | CC(C)C[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 2,377 | 255 | -103.04053 | 60.953 | 298.15 | 0.282 | 12.161 | -3.626 |
L.L.Y.MeW | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 86 | 43 | 6,553 | 2,869 | -127.73624 | 4.263 | 298.15 | 0.685 | 15.106 | -4.504 |
A.a.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC1=O | 4 | 49 | 23 | 850 | 31 | -73.47987 | 22.906 | 298.15 | 0.287 | 12.804 | -3.818 |
MeW.T.L.MeS | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 74 | 37 | 2,827 | 823 | -113.73099 | 22.315 | 298.15 | 0.336 | 11.272 | -3.361 |
I.G.N.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 47 | 24 | 525 | 153 | -76.79845 | 24.083 | 298.15 | 0.754 | 9.721 | -2.898 |
Y.I.F.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 38 | 1,885 | 533 | -114.56111 | 19.518 | 298.15 | 0.532 | 12.627 | -3.765 |
P.MeI.T.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 72 | 32 | 4,027 | 409 | -101.86158 | 13.286 | 298.15 | 0.534 | 14.266 | -4.253 |
MeN.Mes.Y.P | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 4 | 66 | 35 | 1,106 | 215 | -108.32543 | 21.925 | 298.15 | 0.617 | 10.019 | -2.987 |
F.Mev.Mei.G | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 4 | 68 | 32 | 3,326 | 176 | -97.85728 | 66.637 | 298.15 | 0.427 | 13.11 | -3.909 |
Q.Meq.G.y | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1CCC(N)=O | 4 | 65 | 35 | 715 | 349 | -108.59736 | 20.048 | 298.15 | 0.692 | 9.069 | -2.704 |
L.C.T.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 32 | 2,274 | 648 | -98.84054 | 11 | 298.15 | 0.592 | 13.537 | -4.036 |
MeY.q.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 83 | 42 | 4,949 | 1,158 | -126.49173 | 30.343 | 298.15 | 0.707 | 12.718 | -3.792 |
MeC.G.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)N(C)C1=O | 4 | 54 | 26 | 1,776 | 307 | -82.04152 | 29.579 | 298.15 | 0.907 | 11.932 | -3.557 |
MeF.P.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 36 | 3,399 | 864 | -109.68223 | 35.882 | 298.15 | 0.77 | 12.037 | -3.589 |
N.T.F.n | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 34 | 610 | 276 | -105.42095 | 48.005 | 298.15 | 0.839 | 7.831 | -2.335 |
W.l.Y.a | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 39 | 3,065 | 954 | -115.0762 | 10.696 | 298.15 | 0.759 | 14.539 | -4.335 |
l.Y.p.Mey | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 40 | 3,637 | 786 | -119.89591 | 9.418 | 298.15 | 0.721 | 14.965 | -4.462 |
A.F.S.Mef | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 1,413 | 305 | -100.97735 | 26.327 | 298.15 | 0.54 | 11.574 | -3.451 |
T.A.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 27 | 1,349 | 208 | -87.94141 | 33.831 | 298.15 | 0.465 | 12.175 | -3.63 |
C.L.L.Mey | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 35 | 7,440 | 2,592 | -108.34971 | 4.96 | 298.15 | 0.847 | 15.803 | -4.712 |
S.C.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 1,117 | 338 | -80.78179 | 14.267 | 298.15 | 0.617 | 11.676 | -3.481 |
T.V.l.W | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 36 | 2,605 | 886 | -109.67737 | 14.547 | 298.15 | 0.58 | 13.148 | -3.92 |
q.L.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 31 | 4,488 | 2,479 | -99.05121 | 9.435 | 298.15 | 0.747 | 13.041 | -3.888 |
N.MeC.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 607 | 140 | -102.17167 | 71.031 | 298.15 | 0.474 | 8.009 | -2.388 |
A.MeF.Mey.Mey | 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](Cc2ccccc2)N(C)C1=O | 4 | 81 | 43 | 3,154 | 324 | -126.29234 | 41.125 | 298.15 | 0.415 | 13.334 | -3.975 |
f.y.MeL.P | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 77 | 39 | 3,260 | 601 | -115.82308 | 18.564 | 298.15 | 0.798 | 13.578 | -4.048 |
F.Mef.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 36 | 2,942 | 425 | -106.41545 | 34.048 | 298.15 | 0.436 | 13.914 | -4.148 |
Y.l.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 2,756 | 841 | -106.00466 | 15.305 | 298.15 | 0.679 | 13.228 | -3.944 |
n.Mew.T.MeN | C[C@@H](O)[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)N(C)C1=O | 4 | 72 | 39 | 808 | 196 | -119.50067 | 23.659 | 298.15 | 0.411 | 10.787 | -3.216 |
F.Mey.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 73 | 37 | 2,563 | 253 | -110.49129 | 12.633 | 298.15 | 0.246 | 14.37 | -4.284 |
Mel.Mev.C.Q | CC(C)C[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 69 | 32 | 4,520 | 1,358 | -102.2115 | 24.845 | 298.15 | 0.505 | 12.722 | -3.793 |
T.T.MeC.t | C[C@H](O)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 28 | 2,133 | 490 | -92.08501 | 35.858 | 298.15 | 0.594 | 11.835 | -3.529 |
Q.Q.Men.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 865 | 228 | -108.79712 | 59.979 | 298.15 | 0.443 | 8.895 | -2.652 |
T.T.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 1,739 | 408 | -93.26445 | 21.639 | 298.15 | 0.666 | 12.828 | -3.825 |
F.W.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 74 | 39 | 1,662 | 817 | -115.05745 | 14.41 | 298.15 | 0.797 | 11.282 | -3.364 |
T.S.F.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 334 | 163 | -94.21955 | 50.388 | 298.15 | 0.62 | 7 | -2.087 |
MeC.V.S.MeY | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 65 | 33 | 3,045 | 729 | -102.91457 | 25.041 | 298.15 | 0.567 | 13.102 | -3.906 |
MeI.q.F.Q | CC[C@H](C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 76 | 38 | 1,559 | 739 | -117.18695 | 42.935 | 298.15 | 0.637 | 10.359 | -3.088 |
Q.N.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 57 | 29 | 737 | 358 | -92.79668 | 36.89 | 298.15 | 0.49 | 7.988 | -2.382 |
V.w.MeL.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 81 | 38 | 5,469 | 2,093 | -115.10454 | 18.331 | 298.15 | 0.612 | 14.837 | -4.424 |
I.P.F.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 2,385 | 574 | -100.91189 | 18.886 | 298.15 | 0.661 | 12.518 | -3.732 |
P.N.Mel.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 32 | 4,823 | 1,162 | -101.12633 | 23.364 | 298.15 | 0.864 | 13.464 | -4.014 |
A.Mey.V.W | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 3,064 | 926 | -115.06955 | 22.681 | 298.15 | 0.534 | 13.56 | -4.043 |
C.MeL.F.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](CS)C(=O)N1C | 4 | 67 | 33 | 3,383 | 956 | -102.00654 | 9.988 | 298.15 | 0.6 | 13.963 | -4.163 |
V.P.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 1,620 | 456 | -92.36574 | 25.497 | 298.15 | 0.488 | 12.22 | -3.643 |
i.Met.N.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 67 | 33 | 3,028 | 1,189 | -106.36237 | 17.85 | 298.15 | 0.502 | 12.33 | -3.676 |
V.C.Q.y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 2,574 | 1,083 | -105.35104 | 21.006 | 298.15 | 0.889 | 10.842 | -3.232 |
T.P.N.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 26 | 130 | 52 | -83.02641 | 39.393 | 298.15 | 0.353 | 5.215 | -1.555 |
MeW.p.MeA.S | C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 65 | 34 | 1,608 | 383 | -102.31993 | 29.639 | 298.15 | 0.545 | 10.788 | -3.217 |
A.P.F.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 32 | 526 | 223 | -97.01653 | 20.027 | 298.15 | 0.477 | 8.352 | -2.49 |
Y.l.Y.Q | 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)NC1=O | 4 | 78 | 41 | 3,587 | 2,223 | -124.23501 | 10.257 | 298.15 | 1.067 | 13.34 | -3.977 |
MeC.MeL.MeC.MeA | CC(C)C[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 63 | 29 | 3,395 | 187 | -92.62737 | 42.638 | 298.15 | 0.435 | 13.518 | -4.031 |
MeC.V.MeQ.G | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 57 | 28 | 2,099 | 459 | -89.54104 | 27.46 | 298.15 | 0.528 | 11.614 | -3.463 |
F.I.A.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 3,129 | 780 | -94.77213 | 27.162 | 298.15 | 0.514 | 13.477 | -4.018 |
C.Y.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 1,106 | 386 | -86.18431 | 12.261 | 298.15 | 0.639 | 11.553 | -3.444 |
MeV.a.Mel.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 4 | 73 | 31 | 5,058 | 271 | -98.79607 | 11.472 | 298.15 | 0.354 | 15.492 | -4.619 |
i.q.Y.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 4,105 | 1,710 | -105.26631 | 7.908 | 298.15 | 0.638 | 13.572 | -4.047 |
Mev.MeQ.Y.Q | CC(C)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 77 | 39 | 2,721 | 1,099 | -121.26087 | 59.247 | 298.15 | 0.403 | 11.045 | -3.293 |
I.MeI.s.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 62 | 28 | 2,304 | 405 | -90.19954 | 38.613 | 298.15 | 0.387 | 12.395 | -3.696 |
q.Mel.W.Mew | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 90 | 47 | 2,581 | 1,153 | -137.89777 | 22.854 | 298.15 | 0.413 | 12.085 | -3.603 |
N.MeI.W.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 71 | 37 | 1,636 | 680 | -112.99433 | 28.914 | 298.15 | 0.69 | 11.172 | -3.331 |
F.W.Q.C | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 72 | 40 | 600 | 478 | -117.56875 | 17.79 | 298.15 | 0.83 | 7.591 | -2.263 |
F.W.a.S | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 36 | 749 | 375 | -105.55829 | 19.706 | 298.15 | 0.827 | 9.556 | -2.849 |
w.I.MeG.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 4 | 74 | 39 | 3,924 | 1,324 | -115.07171 | 8.868 | 298.15 | 0.649 | 13.529 | -4.034 |
A.Met.Y.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 59 | 31 | 1,713 | 396 | -97.39917 | 18.041 | 298.15 | 0.522 | 12.037 | -3.589 |
Met.S.q.P | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 59 | 30 | 1,888 | 567 | -96.58868 | 24.438 | 298.15 | 0.719 | 9.574 | -2.854 |
W.f.MeN.MeC | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 75 | 41 | 2,457 | 866 | -120.73091 | 14.702 | 298.15 | 0.753 | 11.958 | -3.565 |
C.w.V.C | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 33 | 2,256 | 1,242 | -99.43055 | 4.63 | 298.15 | 0.782 | 13.086 | -3.902 |
C.P.MeN.S | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 4 | 53 | 28 | 420 | 181 | -89.44307 | 30.016 | 298.15 | 0.866 | 7.477 | -2.229 |
N.L.S.MeW | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 71 | 37 | 1,337 | 359 | -113.00112 | 39.626 | 298.15 | 0.519 | 9.968 | -2.972 |
MeS.A.V.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,124 | 152 | -92.42522 | 52.857 | 298.15 | 0.123 | 11.184 | -3.335 |
C.P.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 66 | 30 | 3,044 | 706 | -94.70995 | 21.837 | 298.15 | 0.641 | 13.167 | -3.926 |
Mef.N.P.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 65 | 35 | 757 | 335 | -106.67739 | 34.272 | 298.15 | 0.804 | 8.381 | -2.499 |
P.V.MeF.MeA | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 66 | 32 | 2,229 | 86 | -96.85216 | 55.235 | 298.15 | 0.525 | 12.792 | -3.814 |
I.Q.G.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 53 | 26 | 752 | 169 | -83.13473 | 22.199 | 298.15 | 0.444 | 10.327 | -3.079 |
MeT.Q.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 32 | 3,711 | 877 | -102.02893 | 19.049 | 298.15 | 0.739 | 13.499 | -4.025 |
C.W.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 35 | 1,165 | 699 | -105.84544 | 30.953 | 298.15 | 0.871 | 9.613 | -2.866 |
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