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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
L.F.MeV.w.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 48 | 3,508 | 1,386 | -142.83656 | 66.579 | 298.15 | 0.24 | 13.516 | -4.03 |
T.i.L.MeT.C | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 37 | 6,749 | 3,223 | -119.86143 | 17.591 | 298.15 | 0.852 | 13.948 | -4.158 |
N.V.n.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 44 | 1,690 | 1,001 | -134.60532 | 39.412 | 298.15 | 0.388 | 11.528 | -3.437 |
N.Q.F.F.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 46 | 421 | 220 | -137.5782 | 26.824 | 298.15 | 0.811 | 8.084 | -2.41 |
G.G.MeY.i.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)CNC1=O | 5 | 76 | 37 | 4,219 | 1,633 | -114.7723 | 24.38 | 298.15 | 0.694 | 13.384 | -3.99 |
V.p.C.Y.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 5 | 79 | 41 | 974 | 451 | -126.68288 | 28.823 | 298.15 | 0.703 | 10.208 | -3.043 |
S.MeI.C.C.Meq | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 75 | 37 | 2,744 | 1,072 | -119.1977 | 24.947 | 298.15 | 0.441 | 11.654 | -3.475 |
S.S.P.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 79 | 40 | 2,017 | 655 | -125.06272 | 17.445 | 298.15 | 0.65 | 11.874 | -3.54 |
Q.P.T.G.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 69 | 36 | 160 | 88 | -115.0321 | 65.245 | 298.15 | 0.583 | 4.984 | -1.486 |
Met.Met.W.l.S | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=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 | 5 | 88 | 44 | 3,584 | 1,521 | -136.97507 | 44.084 | 298.15 | 0.481 | 11.589 | -3.455 |
F.S.W.MeQ.Mef | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 98 | 53 | 3,028 | 1,698 | -155.61506 | 27.621 | 298.15 | 0.704 | 12.171 | -3.629 |
Mev.Mei.V.I.MeQ | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 96 | 42 | 6,349 | 385 | -133.97746 | 51.977 | 298.15 | 0.476 | 15.003 | -4.473 |
Y.W.Y.F.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 5 | 110 | 63 | 2,402 | 1,828 | -178.06313 | 36.393 | 298.15 | 1.161 | 10.237 | -3.052 |
C.S.N.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 34 | 1,389 | 948 | -109.69587 | 12.229 | 298.15 | 0.796 | 10.709 | -3.193 |
Y.Q.A.C.G | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 66 | 36 | 711 | 487 | -111.85412 | 17.613 | 298.15 | 0.566 | 8.906 | -2.655 |
P.i.Y.Q.I | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 44 | 4,524 | 2,791 | -136.09782 | 25.863 | 298.15 | 0.596 | 11.909 | -3.551 |
T.G.A.V.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 37 | 1,949 | 657 | -113.01063 | 22.656 | 298.15 | 0.683 | 12.463 | -3.716 |
Y.C.C.G.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN1 | 5 | 57 | 32 | 1,357 | 1,198 | -99.0976 | 21.335 | 298.15 | 1.531 | 9.578 | -2.856 |
W.MeY.Q.Q.MeC | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 5 | 96 | 52 | 2,521 | 1,638 | -156.81795 | 17.02 | 298.15 | 0.856 | 11.889 | -3.545 |
W.a.MeG.P.a | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 68 | 36 | 939 | 244 | -107.94004 | 24.879 | 298.15 | 0.601 | 11.323 | -3.376 |
C.A.W.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 44 | 4,720 | 3,065 | -130.24368 | 7.01 | 298.15 | 0.853 | 13.512 | -4.029 |
A.W.w.s.MeF | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 51 | 1,609 | 955 | -147.36296 | 23.954 | 298.15 | 0.565 | 10.473 | -3.123 |
t.T.T.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 73 | 38 | 2,148 | 848 | -120.64636 | 15.903 | 298.15 | 0.462 | 13.144 | -3.919 |
Met.L.S.W.n | 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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 44 | 3,434 | 1,838 | -136.23733 | 25.971 | 298.15 | 0.688 | 12.098 | -3.607 |
n.Mew.i.C.A | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 42 | 2,647 | 947 | -128.18676 | 18.074 | 298.15 | 0.756 | 12.15 | -3.622 |
T.A.V.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 33 | 2,333 | 892 | -107.1102 | 42.162 | 298.15 | 0.479 | 12.231 | -3.647 |
Met.A.i.V.w | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 42 | 4,309 | 1,611 | -128.85011 | 7.069 | 298.15 | 0.552 | 13.25 | -3.951 |
T.S.P.MeY.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 87 | 47 | 1,707 | 962 | -141.36264 | 28.602 | 298.15 | 0.761 | 9.944 | -2.965 |
Y.V.MeT.S.a | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 75 | 38 | 3,000 | 1,265 | -119.74183 | 33.078 | 298.15 | 0.404 | 12.529 | -3.736 |
Q.MeN.F.Meq.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 46 | 400 | 105 | -143.7614 | 78.765 | 298.15 | 0.271 | 9.303 | -2.774 |
L.Q.N.A.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 37 | 921 | 266 | -119.20943 | 47.175 | 298.15 | 0.43 | 10.154 | -3.028 |
C.s.S.W.MeQ | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 5 | 77 | 42 | 1,045 | 777 | -129.97928 | 54.557 | 298.15 | 1.017 | 6.794 | -2.026 |
Mey.V.I.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 92 | 44 | 3,380 | 1,095 | -137.11162 | 63.521 | 298.15 | 0.315 | 13.674 | -4.077 |
A.W.P.f.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 49 | 2,855 | 1,601 | -141.79 | 5.061 | 298.15 | 0.958 | 12.697 | -3.785 |
S.q.F.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 49 | 781 | 592 | -147.22707 | 13.112 | 298.15 | 0.97 | 8.662 | -2.583 |
T.p.W.I.S | 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](CO)NC1=O | 5 | 82 | 42 | 1,685 | 1,088 | -128.73277 | 41.523 | 298.15 | 0.356 | 10.564 | -3.15 |
I.Mew.S.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 99 | 49 | 8,481 | 3,072 | -146.8947 | 12.576 | 298.15 | 0.636 | 14.378 | -4.287 |
P.S.I.Mel.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 73 | 34 | 2,083 | 630 | -108.36788 | 51.306 | 298.15 | 0.474 | 11.231 | -3.349 |
Met.MeV.MeV.Y.Mes | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 90 | 43 | 3,060 | 340 | -135.57793 | 51.16 | 298.15 | 0.105 | 13.38 | -3.989 |
W.G.C.S.Y | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N1 | 5 | 74 | 42 | 1,013 | 893 | -125.71639 | 5.989 | 298.15 | 1.083 | 10.589 | -3.157 |
Mel.Y.G.G.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 77 | 40 | 3,817 | 1,976 | -120.16184 | 14.376 | 298.15 | 0.89 | 13.84 | -4.126 |
F.N.A.L.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 38 | 2,357 | 1,352 | -117.27714 | 21.194 | 298.15 | 0.649 | 12.14 | -3.62 |
MeT.MeN.I.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 97 | 43 | 7,778 | 1,506 | -138.02936 | 47.106 | 298.15 | 0.359 | 14.548 | -4.338 |
MeA.W.P.MeC.W | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 89 | 48 | 813 | 177 | -140.1472 | 65.685 | 298.15 | 0.465 | 8.94 | -2.665 |
MeG.Mey.w.MeG.Y | CN1CC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 5 | 89 | 49 | 3,268 | 622 | -143.70702 | 14.739 | 298.15 | 0.83 | 13.953 | -4.16 |
L.Meq.Mel.Y.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 102 | 49 | 6,940 | 2,987 | -153.10391 | 83.099 | 298.15 | 0.204 | 13.362 | -3.984 |
L.A.V.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 77 | 38 | 3,329 | 1,461 | -118.02448 | 20.06 | 298.15 | 0.848 | 13.405 | -3.997 |
Q.T.P.T.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 86 | 45 | 1,427 | 634 | -138.40004 | 20.797 | 298.15 | 0.723 | 10.781 | -3.214 |
V.Y.Q.A.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 38 | 2,568 | 1,124 | -118.10904 | 21.894 | 298.15 | 0.67 | 11.566 | -3.448 |
MeT.A.N.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 33 | 1,369 | 376 | -107.2767 | 22.066 | 298.15 | 0.344 | 11.101 | -3.31 |
L.V.MeT.C.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 38 | 3,756 | 1,749 | -122.29154 | 41.514 | 298.15 | 0.483 | 12.276 | -3.66 |
Y.A.Y.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 42 | 2,336 | 992 | -128.30904 | 20.519 | 298.15 | 0.448 | 11.852 | -3.534 |
Mel.P.T.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 43 | 3,922 | 1,692 | -133.67296 | 35.841 | 298.15 | 0.571 | 11.981 | -3.572 |
MeQ.T.P.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC1=O | 5 | 74 | 36 | 1,310 | 378 | -114.86313 | 47.295 | 298.15 | 0.347 | 10.643 | -3.173 |
F.Y.F.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 89 | 48 | 1,119 | 252 | -143.19359 | 23.224 | 298.15 | 0.578 | 11.454 | -3.415 |
Mey.Y.T.V.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 82 | 43 | 1,485 | 652 | -131.47932 | 33.203 | 298.15 | 0.595 | 11.46 | -3.417 |
W.a.F.Q.G | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 43 | 1,349 | 888 | -127.16421 | 13.304 | 298.15 | 0.852 | 10.422 | -3.107 |
P.n.P.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 40 | 1,002 | 407 | -122.41295 | 24.45 | 298.15 | 0.792 | 9.011 | -2.687 |
I.I.G.N.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 81 | 37 | 4,301 | 871 | -118.13841 | 25.689 | 298.15 | 0.42 | 12.785 | -3.812 |
Y.P.G.V.y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 42 | 2,386 | 807 | -126.40443 | 15.132 | 298.15 | 1.035 | 11.073 | -3.301 |
V.N.N.C.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 35 | 425 | 193 | -112.13334 | 32.341 | 298.15 | 0.288 | 7.573 | -2.258 |
Y.MeT.I.L.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 99 | 48 | 6,760 | 2,566 | -146.40282 | 37.006 | 298.15 | 0.697 | 14.408 | -4.296 |
C.l.S.T.q | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 1,776 | 1,049 | -116.85721 | 17.321 | 298.15 | 0.767 | 10.979 | -3.273 |
V.l.F.P.G | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 37 | 3,364 | 733 | -112.86041 | 16.314 | 298.15 | 0.901 | 13.889 | -4.141 |
F.P.W.N.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 47 | 242 | 154 | -137.81389 | 29.709 | 298.15 | 0.724 | 6.214 | -1.853 |
MeA.MeA.W.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC1=O | 5 | 76 | 38 | 2,392 | 146 | -115.28028 | 54.502 | 298.15 | 0.344 | 14.015 | -4.179 |
F.Q.t.t.t | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 79 | 41 | 1,051 | 388 | -129.4046 | 19.616 | 298.15 | 0.496 | 11.439 | -3.411 |
L.P.Mes.V.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 43 | 4,581 | 2,149 | -130.9978 | 21.946 | 298.15 | 0.627 | 13.863 | -4.133 |
C.S.Y.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 75 | 38 | 2,302 | 887 | -118.92331 | 11.646 | 298.15 | 0.487 | 10.996 | -3.279 |
f.MeC.F.W.n | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 5 | 92 | 51 | 1,744 | 1,089 | -148.46327 | 16.207 | 298.15 | 0.804 | 11.241 | -3.352 |
w.L.Mev.MeY.MeS | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 100 | 50 | 4,812 | 1,386 | -150.9741 | 49.023 | 298.15 | 0.42 | 13.728 | -4.093 |
V.Mey.C.MeT.q | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 85 | 43 | 4,258 | 1,247 | -134.92541 | 21.908 | 298.15 | 0.672 | 12.013 | -3.582 |
Y.MeF.MeW.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 106 | 54 | 5,912 | 1,605 | -158.63325 | 17.653 | 298.15 | 0.666 | 15.606 | -4.653 |
A.MeQ.N.P.Men | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 75 | 39 | 2,805 | 1,059 | -123.78725 | 24.805 | 298.15 | 0.752 | 11.684 | -3.484 |
A.V.P.c.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 36 | 2,014 | 653 | -109.77447 | 31.87 | 298.15 | 0.653 | 11.277 | -3.362 |
MeV.C.C.S.q | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 69 | 35 | 1,302 | 549 | -112.86539 | 4.726 | 298.15 | 0.547 | 12.261 | -3.656 |
I.S.I.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 37 | 6,226 | 2,280 | -118.87447 | 40.652 | 298.15 | 0.472 | 13.925 | -4.152 |
A.G.MeF.Mec.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 5 | 64 | 33 | 2,553 | 564 | -101.27965 | 19.227 | 298.15 | 0.651 | 13.827 | -4.122 |
MeQ.P.Mew.F.Meq | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 101 | 53 | 5,082 | 2,449 | -157.97789 | 27.213 | 298.15 | 0.688 | 12.491 | -3.724 |
MeY.MeA.Q.MeW.C | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 92 | 49 | 4,021 | 1,801 | -147.14691 | 21.435 | 298.15 | 0.704 | 12.635 | -3.767 |
L.C.C.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 70 | 33 | 4,731 | 2,895 | -105.46961 | 15.9 | 298.15 | 0.837 | 12.681 | -3.781 |
G.Y.F.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 78 | 43 | 2,207 | 1,248 | -125.55246 | 13.276 | 298.15 | 0.958 | 12.727 | -3.795 |
S.MeQ.C.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 1,481 | 476 | -116.85159 | 22.972 | 298.15 | 0.59 | 11.037 | -3.291 |
Mef.A.MeV.Mes.A | CC(C)[C@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 5 | 76 | 37 | 3,041 | 219 | -114.76488 | 29.967 | 298.15 | 0.249 | 14.485 | -4.319 |
N.W.T.f.a | C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 45 | 856 | 321 | -134.4012 | 31.592 | 298.15 | 0.52 | 9.771 | -2.913 |
N.I.P.N.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 1,417 | 594 | -121.36288 | 28.201 | 298.15 | 0.583 | 10.317 | -3.076 |
T.N.Y.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 41 | 1,163 | 634 | -129.40507 | 37.691 | 298.15 | 0.354 | 10.007 | -2.983 |
i.MeL.y.A.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 86 | 41 | 4,523 | 1,342 | -126.44037 | 9.315 | 298.15 | 0.461 | 14.247 | -4.248 |
C.Q.Mec.C.W | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]1CS | 5 | 77 | 42 | 632 | 420 | -128.34943 | 26.101 | 298.15 | 0.89 | 7.834 | -2.336 |
s.A.s.Q.C | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 60 | 32 | 401 | 225 | -104.18961 | 66.417 | 298.15 | 0.75 | 5.508 | -1.642 |
N.P.L.Mel.G | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 76 | 36 | 1,503 | 265 | -113.96842 | 36.059 | 298.15 | 0.43 | 12.016 | -3.582 |
C.Mel.Q.MeF.W | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 97 | 50 | 4,769 | 2,358 | -149.41311 | 38.277 | 298.15 | 0.582 | 12.559 | -3.745 |
G.G.Y.N.Meq | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@H]1CCC(N)=O | 5 | 69 | 38 | 127 | 40 | -118.27444 | 26.112 | 298.15 | 0.235 | 7.016 | -2.092 |
C.W.W.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 99 | 54 | 3,445 | 2,275 | -156.9521 | 14.553 | 298.15 | 0.72 | 11.62 | -3.464 |
s.i.Mec.L.MeW | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 90 | 44 | 6,703 | 2,985 | -135.25338 | 18.126 | 298.15 | 0.634 | 14.168 | -4.224 |
Mef.I.L.P.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 89 | 42 | 4,920 | 970 | -127.68167 | 23.225 | 298.15 | 0.71 | 14.649 | -4.368 |
MeG.P.N.p.P | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C1=O | 5 | 66 | 34 | 441 | 205 | -105.61468 | 23.16 | 298.15 | 0.851 | 7.938 | -2.367 |
L.Q.W.Met.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 45 | 1,883 | 1,127 | -138.5896 | 46.225 | 298.15 | 0.398 | 10.636 | -3.171 |
L.N.p.F.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 43 | 1,986 | 1,107 | -132.18831 | 11.758 | 298.15 | 0.596 | 11.011 | -3.283 |
MeC.A.C.MeV.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 76 | 35 | 3,555 | 524 | -111.79565 | 35.077 | 298.15 | 0.527 | 13.482 | -4.02 |
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