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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
G.W.V.V.G.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C(C)C)NC1=O | 6 | 84 | 43 | 1,547 | 640 | -130.27041 | 43.659 | 298.15 | 0.53 | 11.859 | -3.536 |
V.Q.F.C.S.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 99 | 52 | 2,348 | 1,277 | -159.47708 | 5.388 | 298.15 | 0.646 | 12.329 | -3.676 |
G.I.P.Men.A.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 87 | 44 | 3,037 | 1,060 | -135.35466 | 21.65 | 298.15 | 0.773 | 13.395 | -3.994 |
MeQ.s.MeA.MeQ.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 93 | 45 | 5,931 | 2,410 | -144.70223 | 47.892 | 298.15 | 0.416 | 13.271 | -3.957 |
F.C.T.i.Q.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 102 | 53 | 2,273 | 1,399 | -162.65085 | 12.122 | 298.15 | 0.772 | 12.727 | -3.795 |
Men.Men.I.F.Met.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 109 | 53 | 5,006 | 1,127 | -165.93221 | 88.149 | 298.15 | 0.113 | 14.955 | -4.459 |
L.c.W.I.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 6 | 99 | 48 | 4,619 | 1,352 | -147.19658 | 34.312 | 298.15 | 0.681 | 13.342 | -3.978 |
S.G.P.A.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 75 | 37 | 1,729 | 773 | -117.02647 | 20.184 | 298.15 | 0.768 | 11.701 | -3.489 |
Q.F.F.t.T.N | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)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 | 99 | 53 | 958 | 372 | -162.72435 | 53.581 | 298.15 | 0.441 | 9.884 | -2.947 |
MeC.I.N.Mec.Q.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 94 | 46 | 5,386 | 1,946 | -147.13451 | 18.265 | 298.15 | 0.622 | 13.31 | -3.968 |
I.Met.G.MeW.t.N | 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](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 98 | 50 | 4,909 | 2,096 | -155.40698 | 22.107 | 298.15 | 0.574 | 13.398 | -3.995 |
t.G.V.P.Mey.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 86 | 44 | 2,958 | 1,127 | -137.08736 | 18.527 | 298.15 | 0.763 | 12.658 | -3.774 |
Mey.Q.Y.I.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)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 | 6 | 114 | 58 | 3,117 | 1,222 | -178.58001 | 11.872 | 298.15 | 0.387 | 13.623 | -4.062 |
I.C.F.L.G.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 90 | 45 | 2,263 | 1,072 | -139.61341 | 19.475 | 298.15 | 0.652 | 12.656 | -3.773 |
G.Mei.V.q.p.MeG | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N(C)CC(=O)NCC(=O)N1C | 6 | 86 | 41 | 2,162 | 624 | -129.96907 | 49.067 | 298.15 | 0.393 | 11.679 | -3.482 |
T.MeF.p.W.Mew.l | CC(C)C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 121 | 63 | 4,079 | 901 | -184.52773 | 26.014 | 298.15 | 0.701 | 13.568 | -4.045 |
S.Mey.Mel.t.MeS.S | CC(C)C[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 96 | 48 | 2,469 | 539 | -153.37547 | 67.941 | 298.15 | 0.464 | 11.407 | -3.401 |
N.L.T.C.Mec.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)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 86 | 43 | 1,558 | 758 | -139.27496 | 19.237 | 298.15 | 0.659 | 11.531 | -3.438 |
S.V.MeW.Y.P.N | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 103 | 55 | 1,047 | 314 | -166.13667 | 48.51 | 298.15 | 0.453 | 9.423 | -2.809 |
A.I.F.Mes.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 84 | 42 | 1,918 | 586 | -131.66728 | 45.4 | 298.15 | 0.55 | 12.23 | -3.646 |
L.MeV.Mel.MeV.C.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 6 | 107 | 48 | 9,684 | 2,785 | -153.21995 | 36.884 | 298.15 | 0.531 | 14.653 | -4.369 |
MeI.MeL.G.Y.c.N | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 97 | 48 | 2,487 | 842 | -150.01871 | 50.782 | 298.15 | 0.388 | 12.342 | -3.68 |
T.Y.Mel.a.T.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 103 | 49 | 5,245 | 1,401 | -154.75098 | 40.041 | 298.15 | 0.428 | 13.184 | -3.931 |
F.t.N.Q.T.G | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 86 | 46 | 721 | 190 | -144.67137 | 40.419 | 298.15 | 0.4 | 8.768 | -2.614 |
L.N.S.s.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 80 | 41 | 915 | 439 | -134.57009 | 27.618 | 298.15 | 0.406 | 10.461 | -3.119 |
F.I.S.N.F.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 108 | 58 | 1,210 | 292 | -171.62111 | 35.766 | 298.15 | 0.65 | 10.361 | -3.089 |
Y.L.p.MeS.MeW.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]2CCCN2C1=O | 6 | 119 | 63 | 4,809 | 1,810 | -185.43213 | 28.042 | 298.15 | 0.555 | 12.582 | -3.751 |
G.T.W.A.Y.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 56 | 1,514 | 1,014 | -164.27943 | 27.125 | 298.15 | 0.86 | 10.236 | -3.052 |
G.Y.Y.P.S.C | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 6 | 85 | 47 | 1,182 | 943 | -143.3792 | 12.468 | 298.15 | 1.064 | 9.876 | -2.945 |
I.Mes.MeQ.MeQ.A.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C1=O | 6 | 106 | 52 | 3,035 | 1,188 | -162.75498 | 19.386 | 298.15 | 0.579 | 12.607 | -3.759 |
V.A.Q.V.W.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 103 | 53 | 2,046 | 200 | -159.00835 | 31.366 | 298.15 | 0.398 | 14.274 | -4.256 |
N.A.G.P.Q.Q | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 6 | 79 | 42 | 106 | 79 | -133.46545 | 58.837 | 298.15 | 0.446 | 4.731 | -1.411 |
MeS.y.Mew.MeQ.L.Mew | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 128 | 67 | 7,528 | 2,089 | -199.26783 | 14.936 | 298.15 | 0.534 | 14.684 | -4.378 |
I.W.F.L.V.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 119 | 60 | 7,533 | 3,742 | -177.80461 | 21.763 | 298.15 | 0.69 | 14.042 | -4.187 |
y.MeA.Q.y.W.MeF | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 119 | 65 | 2,305 | 1,094 | -190.60359 | 27.088 | 298.15 | 0.488 | 11.78 | -3.512 |
Mel.l.Y.c.MeV.l | CC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1C | 6 | 111 | 51 | 9,614 | 4,530 | -159.36252 | 23.089 | 298.15 | 0.474 | 15.152 | -4.518 |
I.T.Mef.F.C.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 110 | 56 | 2,446 | 715 | -166.96195 | 73.034 | 298.15 | 0.262 | 11.886 | -3.544 |
P.S.W.P.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 94 | 50 | 709 | 702 | -151.4868 | 20.307 | 298.15 | 1.472 | 8.102 | -2.416 |
C.L.T.Q.A.V | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 87 | 42 | 1,745 | 404 | -135.13315 | 34.436 | 298.15 | 0.461 | 12.748 | -3.801 |
P.W.F.N.C.C | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 94 | 52 | 926 | 772 | -154.98539 | 6.421 | 298.15 | 1.112 | 10.56 | -3.149 |
A.Y.Q.G.P.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 83 | 44 | 603 | 179 | -137.17459 | 30.218 | 298.15 | 0.566 | 9.903 | -2.953 |
G.L.G.V.I.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 91 | 43 | 3,345 | 999 | -133.03517 | 13.157 | 298.15 | 0.321 | 14.492 | -4.321 |
L.T.L.C.P.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 44 | 5,530 | 2,757 | -140.29171 | 39.412 | 298.15 | 0.588 | 13.406 | -3.997 |
W.W.N.A.W.S | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 61 | 698 | 478 | -177.60908 | 14.264 | 298.15 | 0.873 | 8.978 | -2.677 |
F.L.Q.I.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 106 | 53 | 3,559 | 706 | -161.67458 | 21.916 | 298.15 | 0.55 | 13.351 | -3.98 |
W.V.F.T.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 100 | 51 | 2,948 | 1,134 | -153.40638 | 40.306 | 298.15 | 0.481 | 12.091 | -3.605 |
G.V.T.Y.T.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 86 | 45 | 2,062 | 541 | -142.24844 | 15.607 | 298.15 | 0.567 | 12.407 | -3.699 |
q.MeI.F.T.T.q | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 6 | 104 | 52 | 3,003 | 1,161 | -163.66505 | 47.172 | 298.15 | 0.334 | 12.035 | -3.588 |
W.G.n.F.F.Y | NC(=O)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 106 | 60 | 271 | 181 | -173.85528 | 24.428 | 298.15 | 0.467 | 8.494 | -2.533 |
G.P.y.MeT.Y.Y | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 101 | 55 | 2,177 | 1,149 | -165.439 | 8.529 | 298.15 | 0.82 | 11.999 | -3.578 |
MeG.G.W.L.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 90 | 45 | 4,833 | 2,103 | -137.69287 | 15.303 | 298.15 | 0.529 | 13.287 | -3.961 |
V.Y.T.N.Y.Mec | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=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](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 53 | 2,053 | 1,170 | -163.5583 | 16.076 | 298.15 | 0.516 | 11.39 | -3.396 |
S.Y.N.C.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 90 | 48 | 914 | 539 | -151.09183 | 24.995 | 298.15 | 0.702 | 9.47 | -2.823 |
W.MeA.MeC.Mes.S.MeA | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 89 | 46 | 3,497 | 1,314 | -142.64645 | 42.933 | 298.15 | 0.52 | 12.172 | -3.629 |
Mey.S.MeC.Meq.MeW.Mey | CN1C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 120 | 64 | 4,203 | 1,732 | -192.51259 | 41.738 | 298.15 | 0.38 | 12.907 | -3.848 |
Mew.S.F.MeI.Mew.a | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 117 | 61 | 3,852 | 941 | -179.19156 | 59.034 | 298.15 | 0.359 | 13.116 | -3.91 |
P.Q.V.Mef.Q.N | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 101 | 52 | 1,623 | 363 | -161.02199 | 19.694 | 298.15 | 0.52 | 12.239 | -3.649 |
Mes.I.F.MeG.F.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 107 | 56 | 5,005 | 2,259 | -165.12172 | 10.263 | 298.15 | 0.475 | 13.625 | -4.062 |
N.N.W.W.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 111 | 63 | 721 | 461 | -186.77296 | 20.605 | 298.15 | 0.65 | 8.871 | -2.645 |
I.A.F.F.MeS.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 99 | 49 | 4,212 | 1,169 | -148.82706 | 25.908 | 298.15 | 0.523 | 13.447 | -4.009 |
S.L.Q.A.W.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 97 | 49 | 3,189 | 1,358 | -151.34381 | 70.536 | 298.15 | 0.292 | 12.416 | -3.702 |
f.Y.A.a.a.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | 6 | 78 | 42 | 450 | 126 | -126.67579 | 42.036 | 298.15 | 0.246 | 10.465 | -3.12 |
Y.V.P.MeW.Y.MeN | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 116 | 62 | 6,468 | 2,677 | -184.1999 | 6.861 | 298.15 | 0.502 | 13.941 | -4.156 |
n.Mec.V.F.Met.W | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 55 | 2,896 | 1,269 | -166.31655 | 56.105 | 298.15 | 0.319 | 12.192 | -3.635 |
Mev.F.Mef.L.Y.Mev | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 121 | 59 | 8,636 | 1,807 | -176.39176 | 52.105 | 298.15 | 0.36 | 13.737 | -4.096 |
l.N.MeY.A.Meq.Mev | CC(C)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)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 106 | 52 | 9,166 | 3,022 | -162.76926 | 24.628 | 298.15 | 0.821 | 14.588 | -4.349 |
p.Men.l.S.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 97 | 47 | 2,893 | 1,105 | -150.03076 | 66.812 | 298.15 | 0.26 | 12.408 | -3.7 |
S.L.q.G.MeT.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 90 | 43 | 2,494 | 719 | -139.11173 | 84.367 | 298.15 | 0.159 | 12.7 | -3.786 |
F.n.C.l.A.Mef | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 6 | 97 | 50 | 1,812 | 494 | -151.34237 | 42.528 | 298.15 | 0.352 | 12.519 | -3.733 |
Y.C.S.C.G.Y | O=C1CNC(=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](Cc2ccc(O)cc2)N1 | 6 | 82 | 46 | 833 | 617 | -141.30236 | 21.168 | 298.15 | 0.973 | 8.529 | -2.543 |
V.I.Y.I.Y.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 116 | 58 | 5,266 | 2,423 | -174.13752 | 28.858 | 298.15 | 0.416 | 13.827 | -4.122 |
T.Mel.L.I.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 114 | 52 | 6,953 | 2,509 | -163.34796 | 83.397 | 298.15 | 0.122 | 15.445 | -4.605 |
A.Q.I.A.W.N | CC[C@H](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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 6 | 94 | 49 | 1,549 | 399 | -150.60992 | 37.559 | 298.15 | 0.521 | 12.1 | -3.608 |
S.C.N.G.F.S | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 74 | 41 | 881 | 715 | -128.73813 | 9.994 | 298.15 | 0.869 | 8.868 | -2.644 |
f.A.Q.Q.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 90 | 46 | 1,382 | 212 | -142.87083 | 54.698 | 298.15 | 0.384 | 12.576 | -3.749 |
l.A.C.N.MeY.I | 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](CS)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 97 | 48 | 3,561 | 1,016 | -150.02902 | 37.52 | 298.15 | 0.536 | 11.808 | -3.521 |
I.F.G.Mew.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](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 107 | 56 | 1,110 | 228 | -168.66611 | 23.869 | 298.15 | 0.423 | 12.187 | -3.634 |
N.T.G.t.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 73 | 39 | 333 | 122 | -126.61051 | 66.365 | 298.15 | 0.237 | 8.155 | -2.432 |
Y.MeQ.P.W.w.G | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCC(N)=O | 6 | 110 | 61 | 1,258 | 687 | -178.36431 | 6.559 | 298.15 | 0.792 | 11.623 | -3.466 |
A.L.Y.T.G.Y | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 92 | 48 | 2,535 | 1,118 | -147.48352 | 13.958 | 298.15 | 0.88 | 12.363 | -3.686 |
A.P.V.S.P.C | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 76 | 38 | 1,283 | 384 | -120.27407 | 11.866 | 298.15 | 0.509 | 11.031 | -3.289 |
Q.T.C.Q.N.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 87 | 46 | 1,132 | 363 | -149.02184 | 18.241 | 298.15 | 0.789 | 10.392 | -3.098 |
W.V.MeC.N.Y.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 6 | 99 | 53 | 2,690 | 1,344 | -159.98917 | 22.819 | 298.15 | 0.834 | 12.197 | -3.637 |
P.A.W.A.G.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 89 | 49 | 715 | 262 | -143.40572 | 15.187 | 298.15 | 0.627 | 9.976 | -2.974 |
V.F.A.Met.C.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 81 | 41 | 2,370 | 783 | -127.68326 | 28.572 | 298.15 | 0.522 | 11.405 | -3.401 |
I.G.S.W.G.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 78 | 41 | 1,997 | 1,223 | -125.83893 | 10.379 | 298.15 | 0.653 | 11.45 | -3.414 |
s.Y.MeG.A.Mec.MeT | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 6 | 83 | 43 | 2,454 | 801 | -135.82143 | 51.649 | 298.15 | 0.419 | 11.146 | -3.323 |
T.Q.P.S.P.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 94 | 50 | 1,103 | 762 | -153.39602 | 13.516 | 298.15 | 0.745 | 8.654 | -2.58 |
S.MeW.Mew.S.A.y | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 107 | 59 | 2,233 | 956 | -174.67067 | 40.627 | 298.15 | 0.516 | 9.909 | -2.954 |
L.C.Y.Q.G.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 96 | 51 | 1,801 | 1,163 | -156.32604 | 27.997 | 298.15 | 1.039 | 10.376 | -3.094 |
N.N.MeC.I.F.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 97 | 49 | 3,427 | 885 | -152.44423 | 48.003 | 298.15 | 0.333 | 12.324 | -3.674 |
G.F.V.I.T.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 92 | 44 | 3,378 | 792 | -137.10465 | 22.982 | 298.15 | 0.485 | 13.475 | -4.018 |
T.MeL.MeW.S.q.C | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 102 | 52 | 2,773 | 1,008 | -161.82165 | 32.894 | 298.15 | 0.661 | 11.783 | -3.513 |
Mel.G.C.I.N.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 80 | 39 | 3,454 | 1,448 | -124.71758 | 21.43 | 298.15 | 0.487 | 13.153 | -3.922 |
N.MeL.P.Y.C.Y | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 103 | 54 | 3,901 | 2,096 | -164.81253 | 17.408 | 298.15 | 0.689 | 12.476 | -3.72 |
C.W.P.S.G.Mes | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]1CO | 6 | 81 | 44 | 1,447 | 1,013 | -135.31264 | 11.245 | 298.15 | 1.382 | 11.158 | -3.327 |
Y.Mev.S.P.L.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 95 | 47 | 2,923 | 1,222 | -147.40131 | 29.769 | 298.15 | 0.463 | 12.287 | -3.663 |
MeL.G.MeL.P.S.F | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(=O)N1C | 6 | 96 | 46 | 3,937 | 1,708 | -142.41918 | 56.489 | 298.15 | 0.234 | 12.421 | -3.703 |
V.Y.Q.MeY.y.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 110 | 59 | 1,956 | 443 | -179.28029 | 54.119 | 298.15 | 0.269 | 11.507 | -3.431 |
Met.A.C.T.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 88 | 44 | 1,450 | 397 | -138.08816 | 37.237 | 298.15 | 0.511 | 11.711 | -3.492 |
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