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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.A.I.A.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 79 | 38 | 4,840 | 2,120 | -117.94487 | 5.018 | 298.15 | 0.724 | 13.872 | -4.136 |
A.S.c.Q.n | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 63 | 34 | 554 | 311 | -109.78804 | 10.183 | 298.15 | 0.626 | 8.82 | -2.63 |
T.A.Y.Q.MeS | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 40 | 1,722 | 484 | -126.24313 | 17.414 | 298.15 | 0.411 | 11.606 | -3.46 |
L.Mel.Y.T.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 92 | 43 | 4,119 | 1,876 | -134.68228 | 28.804 | 298.15 | 0.462 | 13.932 | -4.154 |
MeS.Men.c.s.W | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H]1CC(N)=O | 5 | 77 | 42 | 1,943 | 878 | -129.98374 | 20.243 | 298.15 | 1.198 | 11.554 | -3.445 |
C.MeC.Mec.Mes.Mes | CN1C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1CO | 5 | 67 | 34 | 2,843 | 875 | -110.50904 | 23.331 | 298.15 | 0.531 | 12.051 | -3.593 |
T.P.Y.P.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 39 | 616 | 261 | -120.07687 | 14.077 | 298.15 | 0.857 | 9.964 | -2.971 |
Y.C.S.C.Meq | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CCC(N)=O | 5 | 74 | 40 | 1,121 | 756 | -125.4961 | 15.816 | 298.15 | 1.03 | 9.298 | -2.772 |
Q.L.n.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 40 | 2,237 | 673 | -127.80976 | 80.891 | 298.15 | 0.076 | 13.159 | -3.923 |
S.A.T.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 68 | 33 | 1,145 | 295 | -106.10153 | 30.507 | 298.15 | 0.621 | 10.913 | -3.254 |
P.A.P.Met.Q | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 36 | 1,526 | 195 | -113.85712 | 32.861 | 298.15 | 0.552 | 10.533 | -3.14 |
Y.T.P.Q.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 44 | 369 | 233 | -137.16438 | 20.325 | 298.15 | 0.638 | 8.503 | -2.535 |
G.q.L.Y.T | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 40 | 2,147 | 1,389 | -125.341 | 19.738 | 298.15 | 0.448 | 11.729 | -3.497 |
F.Y.A.A.G | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 68 | 37 | 1,792 | 734 | -110.66459 | 9.718 | 298.15 | 0.651 | 12.443 | -3.71 |
w.A.Mes.Met.C | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 76 | 40 | 2,241 | 1,114 | -123.48888 | 34.588 | 298.15 | 0.564 | 10.941 | -3.262 |
A.MeG.MeQ.i.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 39 | 2,352 | 742 | -120.36477 | 29.454 | 298.15 | 0.3 | 12.782 | -3.811 |
V.L.Met.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 37 | 6,112 | 2,892 | -118.96042 | 12.391 | 298.15 | 0.707 | 14.318 | -4.269 |
W.Y.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 46 | 1,259 | 624 | -137.57297 | 28.417 | 298.15 | 0.698 | 10.581 | -3.155 |
G.A.N.F.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 58 | 32 | 577 | 307 | -98.19244 | 17.715 | 298.15 | 0.523 | 8.752 | -2.609 |
P.C.MeL.Mef.n | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 5 | 84 | 42 | 3,627 | 1,308 | -128.93242 | 25.023 | 298.15 | 0.744 | 12.502 | -3.727 |
Q.G.MeI.F.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 80 | 41 | 1,221 | 418 | -126.85777 | 54.367 | 298.15 | 0.56 | 10.463 | -3.12 |
N.Q.G.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 42 | 1,210 | 748 | -128.26812 | 14.692 | 298.15 | 0.652 | 10.361 | -3.089 |
A.L.A.N.Q | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 70 | 35 | 1,271 | 385 | -111.97476 | 33.33 | 298.15 | 0.404 | 11.142 | -3.322 |
S.Q.P.Y.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 48 | 1,003 | 832 | -143.79521 | 21.207 | 298.15 | 1.19 | 8.445 | -2.518 |
L.MeI.T.MeS.W | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 93 | 45 | 5,658 | 2,070 | -139.24037 | 31.52 | 298.15 | 0.591 | 14.273 | -4.256 |
Q.W.L.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 92 | 49 | 3,136 | 2,353 | -147.15159 | 8.482 | 298.15 | 0.819 | 12.218 | -3.643 |
MeQ.C.MeQ.MeQ.n | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CCC(N)=O | 5 | 85 | 44 | 1,212 | 433 | -140.87429 | 20.6 | 298.15 | 0.401 | 11.03 | -3.289 |
MeA.I.N.S.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 37 | 4,489 | 1,599 | -119.03261 | 16.129 | 298.15 | 0.469 | 13.576 | -4.048 |
I.N.l.MeF.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 41 | 4,192 | 1,052 | -126.69888 | 35.123 | 298.15 | 0.415 | 13.19 | -3.933 |
S.T.W.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 40 | 1,153 | 689 | -125.20363 | 24.666 | 298.15 | 0.63 | 9.022 | -2.69 |
L.MeL.Mec.Meq.c | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 86 | 40 | 4,085 | 1,671 | -127.80363 | 42.377 | 298.15 | 0.426 | 12.673 | -3.778 |
i.MeW.Q.Meq.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 99 | 49 | 2,140 | 648 | -150.44306 | 83.558 | 298.15 | 0.197 | 11.857 | -3.535 |
MeQ.Mev.I.F.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 44 | 4,228 | 970 | -137.1012 | 43.479 | 298.15 | 0.318 | 13.526 | -4.033 |
C.Y.F.W.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 5 | 97 | 55 | 2,461 | 1,984 | -158.67674 | 18.213 | 298.15 | 1.182 | 10.512 | -3.134 |
I.L.T.p.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 44 | 4,938 | 2,876 | -134.17036 | 24.252 | 298.15 | 0.58 | 12.92 | -3.852 |
A.F.F.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 43 | 1,769 | 523 | -128.92156 | 30.954 | 298.15 | 0.611 | 11.6 | -3.459 |
A.N.Mef.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 86 | 44 | 2,872 | 853 | -132.08862 | 45.019 | 298.15 | 0.339 | 12.565 | -3.746 |
Y.i.S.V.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](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 40 | 3,520 | 1,740 | -126.07699 | 18.33 | 298.15 | 0.59 | 12.769 | -3.807 |
G.N.t.Y.Y | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 43 | 1,127 | 759 | -131.64004 | 23.051 | 298.15 | 0.83 | 8.893 | -2.652 |
L.S.T.Mec.Mel | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 37 | 6,485 | 2,690 | -119.85288 | 8.688 | 298.15 | 0.593 | 13.726 | -4.093 |
G.MeN.Q.S.p | CN1C(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 66 | 35 | 476 | 262 | -111.86418 | 21.832 | 298.15 | 0.794 | 7.869 | -2.346 |
w.w.MeY.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 102 | 56 | 2,630 | 1,378 | -163.37341 | 8.01 | 298.15 | 0.443 | 12.234 | -3.647 |
A.G.L.Y.Mev | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 37 | 2,787 | 733 | -114.78054 | 26.125 | 298.15 | 0.4 | 12.812 | -3.82 |
Y.MeW.I.Men.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 105 | 56 | 3,955 | 2,301 | -166.03597 | 35.17 | 298.15 | 0.758 | 12.521 | -3.733 |
MeW.W.F.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 5 | 101 | 54 | 3,649 | 2,149 | -156.0455 | 15.744 | 298.15 | 0.516 | 12.209 | -3.64 |
F.P.Y.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 46 | 1,278 | 706 | -137.31186 | 12.39 | 298.15 | 1.137 | 10.714 | -3.195 |
Q.Y.C.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 92 | 49 | 907 | 527 | -147.15274 | 17.19 | 298.15 | 0.557 | 10.994 | -3.278 |
W.MeF.N.Y.P | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 96 | 53 | 861 | 446 | -154.6187 | 33.809 | 298.15 | 0.678 | 9.358 | -2.79 |
W.A.N.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 46 | 3,411 | 1,733 | -136.66252 | 18.929 | 298.15 | 0.632 | 11.969 | -3.569 |
A.T.C.P.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 60 | 31 | 543 | 215 | -99.84798 | 44.582 | 298.15 | 0.725 | 8.399 | -2.504 |
G.MeQ.c.F.p | CN1C(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H]1CCC(N)=O | 5 | 72 | 38 | 849 | 458 | -116.2721 | 37.729 | 298.15 | 0.655 | 7.692 | -2.293 |
L.L.I.F.N | 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(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 43 | 5,905 | 2,611 | -133.03057 | 70.705 | 298.15 | 0.315 | 13.72 | -4.09 |
W.F.P.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 89 | 49 | 178 | 119 | -145.32013 | 16.894 | 298.15 | 0.706 | 7.275 | -2.169 |
t.N.t.L.N | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 1,429 | 668 | -123.27664 | 41.1 | 298.15 | 0.422 | 10.556 | -3.147 |
V.P.C.L.c | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC1=O | 5 | 71 | 34 | 3,473 | 1,303 | -107.63048 | 11.742 | 298.15 | 0.846 | 13.483 | -4.02 |
MeF.MeS.A.W.n | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 46 | 1,405 | 631 | -137.55862 | 24.871 | 298.15 | 0.348 | 10.476 | -3.123 |
Q.W.Y.G.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 50 | 272 | 186 | -146.12865 | 16.342 | 298.15 | 0.546 | 8.184 | -2.44 |
W.I.P.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)NC(=O)[C@@H]2CCCN2C1=O | 5 | 101 | 54 | 2,832 | 1,870 | -154.95584 | 18.541 | 298.15 | 0.653 | 11.278 | -3.362 |
A.F.T.A.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 65 | 34 | 991 | 312 | -106.16664 | 66.523 | 298.15 | 0.417 | 9.532 | -2.842 |
A.S.L.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 75 | 34 | 3,565 | 1,113 | -109.37778 | 32.014 | 298.15 | 0.566 | 13.649 | -4.069 |
N.L.A.MeL.P | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 79 | 37 | 2,332 | 414 | -117.13264 | 40.852 | 298.15 | 0.282 | 12.181 | -3.632 |
p.F.A.V.MeS | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)N(C)C1=O | 5 | 74 | 37 | 1,283 | 195 | -113.76357 | 39.873 | 298.15 | 0.368 | 12.184 | -3.633 |
I.MeA.Men.l.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 85 | 40 | 6,538 | 2,228 | -127.80039 | 40.77 | 298.15 | 0.516 | 14.088 | -4.2 |
Q.T.G.A.Q | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 65 | 34 | 375 | 209 | -109.70625 | 65.962 | 298.15 | 0.38 | 6.466 | -1.928 |
I.W.P.Q.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 47 | 1,331 | 748 | -143.09795 | 23.17 | 298.15 | 0.698 | 9.611 | -2.865 |
MeG.Q.V.F.F | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 43 | 1,690 | 450 | -128.92102 | 54.626 | 298.15 | 0.426 | 11.794 | -3.516 |
V.P.V.n.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 74 | 36 | 1,751 | 438 | -112.95977 | 40.846 | 298.15 | 0.54 | 10.76 | -3.208 |
W.G.N.Mew.S | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 83 | 47 | 955 | 680 | -138.96637 | 10.181 | 298.15 | 0.924 | 9.814 | -2.926 |
S.Q.MeT.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 38 | 2,161 | 423 | -122.09878 | 12.854 | 298.15 | 0.673 | 11.954 | -3.564 |
Q.MeI.Y.MeI.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 99 | 48 | 3,677 | 1,119 | -149.93998 | 33.609 | 298.15 | 0.287 | 11.804 | -3.519 |
W.q.t.W.MeG | C[C@H](O)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 49 | 2,137 | 1,348 | -145.30661 | 18.003 | 298.15 | 0.968 | 11.016 | -3.284 |
G.A.Y.P.Q | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 69 | 37 | 1,042 | 527 | -113.93082 | 9.036 | 298.15 | 0.808 | 10.239 | -3.053 |
Mew.Q.S.T.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 92 | 49 | 1,730 | 898 | -147.95587 | 37.022 | 298.15 | 0.429 | 10.635 | -3.171 |
MeA.C.MeA.MeA.P | C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 64 | 31 | 1,784 | 115 | -98.03908 | 63.665 | 298.15 | 0.418 | 12.366 | -3.687 |
C.P.V.V.Mec | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 71 | 34 | 1,574 | 266 | -107.63235 | 43.68 | 298.15 | 0.407 | 11.077 | -3.303 |
Q.MeS.C.Mev.V | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 37 | 2,530 | 621 | -119.12071 | 43.652 | 298.15 | 0.385 | 11.992 | -3.575 |
MeI.P.C.F.a | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N1C | 5 | 77 | 38 | 3,336 | 867 | -116.10102 | 14.16 | 298.15 | 0.572 | 13.223 | -3.942 |
A.A.V.N.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 32 | 1,200 | 292 | -102.31128 | 66.759 | 298.15 | 0.41 | 10.506 | -3.133 |
Y.N.N.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 1,764 | 733 | -133.09471 | 6.483 | 298.15 | 0.851 | 12.649 | -3.771 |
Mel.A.C.P.T | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 71 | 34 | 2,606 | 465 | -108.45394 | 25.118 | 298.15 | 0.684 | 12.549 | -3.741 |
N.Y.C.f.Mec | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CS | 5 | 80 | 44 | 2,762 | 1,559 | -133.15866 | 5.577 | 298.15 | 0.809 | 13.379 | -3.989 |
I.G.T.P.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 71 | 35 | 1,617 | 495 | -111.69776 | 18.407 | 298.15 | 0.49 | 11.225 | -3.347 |
Mel.A.Y.Y.N | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 88 | 46 | 2,142 | 768 | -140.24473 | 36.638 | 298.15 | 0.614 | 12.08 | -3.602 |
p.S.V.F.Q | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 40 | 1,437 | 754 | -123.42276 | 26.433 | 298.15 | 0.521 | 9.766 | -2.912 |
A.Y.V.S.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 68 | 35 | 1,466 | 522 | -109.34351 | 38.905 | 298.15 | 0.221 | 11.011 | -3.283 |
Y.Mef.w.Q.MeG | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C1=O | 5 | 95 | 52 | 990 | 447 | -152.46592 | 24.872 | 298.15 | 0.776 | 9.73 | -2.901 |
A.L.i.F.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 41 | 2,541 | 1,162 | -126.70233 | 73.166 | 298.15 | 0.248 | 12.358 | -3.685 |
MeT.Y.T.MeF.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 95 | 50 | 3,932 | 1,357 | -149.52266 | 13.441 | 298.15 | 0.486 | 14.101 | -4.204 |
Q.I.P.G.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 37 | 1,100 | 558 | -117.29359 | 18.657 | 298.15 | 0.64 | 9.848 | -2.936 |
F.I.A.C.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 76 | 37 | 5,945 | 2,421 | -113.94568 | 16.614 | 298.15 | 0.66 | 14.083 | -4.199 |
n.P.A.L.n | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 71 | 36 | 603 | 182 | -114.13768 | 26.588 | 298.15 | 0.255 | 10.029 | -2.99 |
A.C.N.G.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 37 | 188 | 156 | -112.35294 | 21.225 | 298.15 | 0.394 | 6.582 | -1.962 |
T.Mew.T.C.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 86 | 45 | 2,523 | 1,329 | -139.48789 | 44.017 | 298.15 | 0.404 | 11.192 | -3.337 |
G.S.W.MeQ.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 5 | 86 | 48 | 847 | 569 | -142.13287 | 31.876 | 298.15 | 0.824 | 7.215 | -2.151 |
Mel.T.Mec.Mec.G | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)NCC(=O)N1C | 5 | 71 | 34 | 3,432 | 1,558 | -109.53566 | 38.824 | 298.15 | 0.503 | 11.858 | -3.535 |
C.I.F.G.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 64 | 33 | 2,164 | 1,086 | -101.27346 | 12.409 | 298.15 | 0.838 | 12.192 | -3.635 |
F.W.I.W.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 53 | 2,083 | 962 | -152.80044 | 65.317 | 298.15 | 0.425 | 11.091 | -3.307 |
I.G.G.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC1=O | 5 | 63 | 30 | 3,686 | 1,699 | -95.88556 | 11.345 | 298.15 | 0.768 | 13.206 | -3.937 |
A.Y.C.MeV.Mes | CC(C)[C@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 75 | 38 | 2,855 | 775 | -118.92102 | 11.401 | 298.15 | 0.5 | 13.833 | -4.124 |
MeC.f.f.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 45 | 782 | 181 | -136.23933 | 36.287 | 298.15 | 0.559 | 10.77 | -3.211 |
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