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.q.C.a.t.t | C[C@H](O)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 80 | 42 | 1,079 | 514 | -136.19623 | 50.498 | 298.15 | 0.567 | 9.396 | -2.801 |
MeS.Q.C.i.S.MeS | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 6 | 86 | 43 | 1,960 | 703 | -140.08423 | 54.497 | 298.15 | 0.491 | 10.415 | -3.105 |
P.C.G.I.T.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 79 | 40 | 973 | 312 | -127.78722 | 25.45 | 298.15 | 0.624 | 10.188 | -3.038 |
S.S.MeA.L.V.P | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 6 | 84 | 40 | 3,038 | 927 | -128.43563 | 18.986 | 298.15 | 0.374 | 11.963 | -3.567 |
V.Q.MeA.G.MeA.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 73 | 36 | 818 | 97 | -115.14544 | 45.274 | 298.15 | 0.113 | 10.708 | -3.193 |
W.Y.L.I.N.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 111 | 58 | 2,786 | 1,176 | -175.90793 | 30.903 | 298.15 | 0.5 | 13.012 | -3.88 |
N.C.P.c.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 71 | 38 | 1,876 | 1,529 | -120.70879 | 11.846 | 298.15 | 1.267 | 10.666 | -3.18 |
n.V.A.I.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 103 | 46 | 8,928 | 674 | -146.80766 | 50.421 | 298.15 | 0.429 | 15.006 | -4.474 |
T.L.N.A.G.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 81 | 41 | 951 | 139 | -132.04661 | 43.91 | 298.15 | 0.346 | 11.494 | -3.427 |
G.Mec.MeW.MeW.W.N | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CS | 6 | 113 | 63 | 4,981 | 1,972 | -183.1144 | 5.392 | 298.15 | 0.675 | 12.633 | -3.766 |
q.S.S.P.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 91 | 44 | 1,542 | 334 | -141.27009 | 41.407 | 298.15 | 0.464 | 12.033 | -3.588 |
Q.Y.w.F.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 118 | 64 | 2,275 | 829 | -186.52541 | 31.159 | 298.15 | 0.425 | 12.118 | -3.613 |
MeI.T.MeS.T.L.Y | 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]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 104 | 50 | 6,128 | 2,624 | -158.80799 | 22.137 | 298.15 | 0.736 | 13.042 | -3.888 |
G.S.Q.N.G.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 63 | 35 | 87 | 87 | -113.03485 | 39.834 | 298.15 | 0.49 | 3.471 | -1.035 |
A.G.N.S.P.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 70 | 37 | 609 | 362 | -119.0955 | 34.222 | 298.15 | 0.674 | 8.755 | -2.61 |
I.G.V.L.F.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 6 | 91 | 43 | 2,599 | 369 | -133.04015 | 74.275 | 298.15 | 0.145 | 13.706 | -4.087 |
W.MeI.C.G.C.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 89 | 47 | 1,910 | 857 | -144.26149 | 26.394 | 298.15 | 0.543 | 10.604 | -3.162 |
S.T.T.MeY.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 91 | 47 | 1,710 | 536 | -149.20331 | 42.677 | 298.15 | 0.431 | 11.2 | -3.339 |
T.MeT.V.Q.f.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 98 | 49 | 2,362 | 652 | -154.90971 | 50.491 | 298.15 | 0.475 | 11.49 | -3.426 |
F.W.Y.Mey.MeC.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 124 | 69 | 2,849 | 1,360 | -199.97872 | 20.533 | 298.15 | 0.725 | 11.42 | -3.405 |
G.P.S.W.p.Y | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 6 | 91 | 50 | 1,315 | 1,171 | -149.12463 | 6.535 | 298.15 | 1.186 | 10.772 | -3.212 |
Y.P.N.A.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 82 | 43 | 1,000 | 348 | -133.10434 | 36.366 | 298.15 | 0.447 | 10.727 | -3.198 |
A.L.MeA.S.T.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C1=O | 6 | 80 | 38 | 2,126 | 372 | -123.11712 | 22.32 | 298.15 | 0.35 | 13.48 | -4.019 |
G.I.C.V.G.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 70 | 34 | 983 | 247 | -108.7267 | 28.444 | 298.15 | 0.338 | 11.623 | -3.465 |
MeI.MeF.MeF.P.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 6 | 121 | 59 | 10,625 | 2,016 | -174.45715 | 43.954 | 298.15 | 0.621 | 14.612 | -4.357 |
Mel.Mec.F.MeW.V.T | CC(C)C[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 113 | 56 | 3,839 | 1,476 | -169.31643 | 61.366 | 298.15 | 0.372 | 12.797 | -3.816 |
MeC.G.Y.y.A.a | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@@H](C)NC1=O | 6 | 83 | 45 | 1,498 | 753 | -137.16049 | 37.72 | 298.15 | 0.647 | 10.497 | -3.13 |
s.Mec.T.C.A.Q | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 77 | 40 | 1,337 | 654 | -129.7678 | 34.829 | 298.15 | 0.628 | 9.705 | -2.894 |
S.Y.A.S.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 80 | 42 | 1,396 | 831 | -133.47019 | 12.758 | 298.15 | 0.603 | 11.198 | -3.339 |
G.Y.C.F.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 96 | 53 | 1,549 | 961 | -157.63674 | 18.396 | 298.15 | 1.097 | 10.237 | -3.052 |
I.V.Y.w.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 120 | 61 | 4,737 | 1,900 | -181.88261 | 60.938 | 298.15 | 0.236 | 13.961 | -4.163 |
Y.V.L.q.V.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 110 | 55 | 3,435 | 918 | -168.92092 | 52.552 | 298.15 | 0.257 | 14.615 | -4.357 |
G.L.MeA.C.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 79 | 37 | 3,586 | 1,115 | -118.23002 | 11.383 | 298.15 | 0.544 | 14.427 | -4.301 |
G.T.MeQ.I.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 90 | 43 | 3,850 | 1,804 | -138.29448 | 56.452 | 298.15 | 0.392 | 11.709 | -3.491 |
I.Men.L.W.Met.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 117 | 59 | 6,884 | 2,297 | -179.80756 | 27.441 | 298.15 | 0.57 | 13.574 | -4.047 |
G.S.N.MeT.L.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 82 | 41 | 2,180 | 655 | -131.76238 | 23.924 | 298.15 | 0.46 | 11.759 | -3.506 |
L.W.A.T.Y.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 99 | 52 | 3,304 | 1,544 | -158.37735 | 9.161 | 298.15 | 0.766 | 13.051 | -3.891 |
S.V.Meq.Q.A.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 81 | 41 | 1,273 | 251 | -132.04061 | 85.187 | 298.15 | 0.296 | 9.746 | -2.906 |
Y.T.Q.Q.W.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 117 | 65 | 1,155 | 577 | -193.11137 | 12.404 | 298.15 | 0.624 | 9.796 | -2.921 |
y.V.A.y.W.W | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 116 | 64 | 2,605 | 988 | -185.51912 | 17.958 | 298.15 | 0.324 | 12.623 | -3.763 |
A.G.P.Men.G.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 6 | 69 | 36 | 379 | 66 | -115.03687 | 53.15 | 298.15 | 0.423 | 9.07 | -2.704 |
Q.MeN.S.Y.Y.Y | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 6 | 108 | 60 | 1,329 | 640 | -182.60815 | 21.211 | 298.15 | 0.768 | 10.593 | -3.158 |
A.MeY.F.N.Meq.Meq | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 108 | 57 | 3,129 | 1,129 | -174.65782 | 26.304 | 298.15 | 0.271 | 12.432 | -3.707 |
Mec.N.F.N.MeY.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CS | 6 | 97 | 53 | 2,210 | 1,234 | -161.98468 | 18.033 | 298.15 | 0.745 | 11.633 | -3.468 |
G.s.Mec.S.n.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)NC(=O)CNC1=O | 6 | 71 | 38 | 1,141 | 685 | -124.25008 | 21.186 | 298.15 | 0.5 | 9.126 | -2.721 |
Mes.A.G.S.C.T | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 67 | 35 | 789 | 301 | -114.58622 | 42.632 | 298.15 | 0.491 | 9.565 | -2.852 |
Y.t.N.S.W.S | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 95 | 53 | 1,254 | 979 | -162.60083 | 8.86 | 298.15 | 1.003 | 10.93 | -3.259 |
S.F.a.P.Q.C | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 83 | 44 | 980 | 527 | -136.34056 | 21.622 | 298.15 | 0.831 | 9.023 | -2.69 |
G.Y.Mew.A.V.Q | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 98 | 52 | 2,017 | 1,109 | -156.7445 | 70.543 | 298.15 | 0.35 | 10.801 | -3.22 |
P.a.S.MeV.V.Mey | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 94 | 46 | 3,412 | 805 | -143.33604 | 36.333 | 298.15 | 0.467 | 12.871 | -3.837 |
Q.V.t.S.N.A | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 82 | 42 | 867 | 334 | -136.10933 | 46.789 | 298.15 | 0.24 | 11.038 | -3.291 |
S.V.F.C.W.P | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 51 | 1,304 | 621 | -152.47427 | 36.321 | 298.15 | 0.723 | 10.171 | -3.033 |
l.MeY.MeS.q.MeY.F | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 118 | 61 | 3,381 | 1,047 | -184.69411 | 36.856 | 298.15 | 0.469 | 13.52 | -4.031 |
P.T.S.N.W.Y | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 98 | 54 | 614 | 301 | -163.87136 | 36.818 | 298.15 | 1.022 | 8.608 | -2.566 |
F.N.C.y.V.F | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 102 | 55 | 2,822 | 1,645 | -163.97169 | 20.731 | 298.15 | 0.603 | 11.538 | -3.44 |
Mew.L.Mei.V.W.f | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 128 | 64 | 5,972 | 1,684 | -187.80175 | 56.75 | 298.15 | 0.329 | 13.818 | -4.12 |
F.L.MeY.MeY.I.F | CC[C@H](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)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 126 | 64 | 7,054 | 2,781 | -189.02301 | 20.319 | 298.15 | 0.56 | 15.38 | -4.585 |
F.A.V.V.F.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 93 | 47 | 3,961 | 1,332 | -141.67484 | 24.563 | 298.15 | 0.764 | 13.778 | -4.108 |
W.F.MeC.Mel.MeW.A | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CS)C(=O)N1C | 6 | 117 | 61 | 4,468 | 1,160 | -178.37999 | 69.703 | 298.15 | 0.344 | 13.016 | -3.881 |
Q.V.T.W.F.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 105 | 55 | 1,371 | 227 | -167.14151 | 45.771 | 298.15 | 0.411 | 11.607 | -3.461 |
S.Mef.I.A.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 103 | 51 | 2,615 | 1,215 | -156.06936 | 52.973 | 298.15 | 0.312 | 13.172 | -3.927 |
Y.A.P.W.G.T | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 90 | 49 | 1,592 | 890 | -146.96907 | 16.24 | 298.15 | 0.722 | 11.238 | -3.351 |
S.a.MeF.L.A.MeT | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC1=O | 6 | 90 | 44 | 2,772 | 712 | -138.00025 | 35.21 | 298.15 | 0.345 | 13.68 | -4.079 |
p.I.Mef.Q.T.A | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 97 | 48 | 2,606 | 546 | -148.92895 | 34.149 | 298.15 | 0.486 | 12.249 | -3.652 |
F.I.I.P.Meq.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 106 | 51 | 3,991 | 1,889 | -156.51589 | 50.876 | 298.15 | 0.297 | 13.408 | -3.997 |
T.L.G.I.C.C | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 81 | 39 | 3,499 | 2,258 | -125.53964 | 13.577 | 298.15 | 0.888 | 13.167 | -3.926 |
Mes.MeV.Q.MeC.A.F | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CO)C(=O)N1C | 6 | 94 | 47 | 3,481 | 885 | -146.84317 | 58.734 | 298.15 | 0.21 | 11.914 | -3.552 |
P.N.MeF.I.A.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 6 | 94 | 47 | 2,036 | 397 | -145.75718 | 38.994 | 298.15 | 0.459 | 11.501 | -3.429 |
p.S.l.MeW.T.F | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 105 | 54 | 4,643 | 2,305 | -162.79193 | 22.108 | 298.15 | 0.68 | 12.216 | -3.642 |
Met.Mes.Mec.I.y.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 96 | 48 | 3,998 | 1,440 | -151.73244 | 47.911 | 298.15 | 0.519 | 13.246 | -3.949 |
A.I.Y.V.P.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 101 | 51 | 3,196 | 1,135 | -155.07763 | 18.98 | 298.15 | 0.646 | 12.935 | -3.856 |
T.W.F.N.N.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 93 | 52 | 353 | 195 | -156.8964 | 31.276 | 298.15 | 0.589 | 7.843 | -2.338 |
T.q.I.MeI.N.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 6 | 100 | 48 | 2,518 | 741 | -155.10263 | 51.671 | 298.15 | 0.17 | 12.787 | -3.812 |
Y.Mel.A.G.N.W | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 98 | 52 | 2,199 | 671 | -156.74358 | 37.333 | 298.15 | 0.525 | 12.065 | -3.597 |
F.N.Y.MeC.P.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CS | 6 | 104 | 57 | 4,263 | 2,349 | -170.19601 | 10.56 | 298.15 | 1.111 | 13.431 | -4.004 |
C.q.MeA.Q.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 91 | 45 | 746 | 137 | -142.88596 | 48.813 | 298.15 | 0.225 | 10.907 | -3.252 |
a.Y.P.Q.MeS.MeS | C[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 90 | 47 | 897 | 235 | -147.55943 | 48.802 | 298.15 | 0.287 | 9.002 | -2.684 |
C.Q.Q.N.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 89 | 46 | 670 | 261 | -148.12536 | 42.45 | 298.15 | 0.473 | 9.834 | -2.932 |
G.I.I.S.G.C | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 74 | 36 | 2,356 | 1,075 | -115.95433 | 21.422 | 298.15 | 0.65 | 11.71 | -3.491 |
G.S.T.y.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 74 | 40 | 643 | 347 | -127.14233 | 33.527 | 298.15 | 0.541 | 8.747 | -2.608 |
Met.G.F.V.S.Met | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 6 | 88 | 44 | 2,104 | 401 | -138.90025 | 46.246 | 298.15 | 0.258 | 11.834 | -3.528 |
Q.S.MeV.Y.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 6 | 97 | 48 | 3,164 | 418 | -150.84293 | 24.251 | 298.15 | 0.437 | 13.576 | -4.048 |
Mel.s.Q.V.T.G | CC(C)C[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 6 | 87 | 42 | 2,829 | 982 | -135.94322 | 26.708 | 298.15 | 0.539 | 12.657 | -3.774 |
Mef.Mew.f.Mei.MeQ.f | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 6 | 132 | 68 | 6,505 | 2,817 | -198.26717 | 71.817 | 298.15 | 0.235 | 14.189 | -4.23 |
P.V.F.p.V.F | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 100 | 50 | 1,637 | 396 | -149.08382 | 49.807 | 298.15 | 0.443 | 11.915 | -3.552 |
L.I.Mef.F.MeW.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 125 | 63 | 5,515 | 2,461 | -186.55578 | 53.349 | 298.15 | 0.24 | 14.541 | -4.335 |
L.Mef.Q.p.V.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 103 | 51 | 3,278 | 1,554 | -157.69137 | 48.273 | 298.15 | 0.272 | 12.971 | -3.867 |
W.P.C.N.A.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 87 | 48 | 805 | 564 | -146.51202 | 9.249 | 298.15 | 0.914 | 9.975 | -2.974 |
F.P.P.P.W.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 | 6 | 100 | 53 | 1,377 | 1,041 | -154.79907 | 8.78 | 298.15 | 1.044 | 9.71 | -2.895 |
A.S.l.L.S.P | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 84 | 40 | 2,648 | 1,173 | -128.43839 | 32.77 | 298.15 | 0.487 | 12.079 | -3.601 |
A.f.G.G.V.Mes | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 74 | 38 | 1,379 | 399 | -118.09693 | 34.926 | 298.15 | 0.496 | 12.099 | -3.607 |
V.t.Mel.L.t.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 104 | 46 | 5,648 | 1,436 | -148.46119 | 49.767 | 298.15 | 0.261 | 13.427 | -4.003 |
N.A.i.P.C.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 89 | 46 | 3,594 | 2,002 | -142.68329 | 8.096 | 298.15 | 0.879 | 13.782 | -4.109 |
F.P.MeF.Mec.N.Y | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CS | 6 | 106 | 57 | 3,326 | 1,653 | -169.28712 | 12.549 | 298.15 | 0.75 | 13.307 | -3.967 |
C.P.C.S.Y.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccc(O)cc1 | 6 | 92 | 51 | 1,270 | 1,116 | -153.46032 | 10.396 | 298.15 | 1.289 | 10.194 | -3.039 |
W.F.N.W.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 115 | 62 | 2,933 | 1,361 | -182.52699 | 41.321 | 298.15 | 0.527 | 11.445 | -3.412 |
MeL.P.N.A.MeT.l | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C1=O | 6 | 96 | 45 | 5,111 | 746 | -143.53255 | 33.243 | 298.15 | 0.375 | 14.534 | -4.333 |
I.P.Mev.L.l.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 101 | 45 | 6,607 | 1,855 | -142.56064 | 47.809 | 298.15 | 0.438 | 14.483 | -4.318 |
f.Mes.f.A.Mel.S | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 6 | 97 | 49 | 3,438 | 1,434 | -149.71919 | 29.199 | 298.15 | 0.655 | 13.017 | -3.881 |
F.t.C.G.L.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 78 | 40 | 2,505 | 1,300 | -124.51481 | 28.55 | 298.15 | 0.945 | 11.274 | -3.361 |
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