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.V.L.L.Y.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 48 | 3,955 | 395 | -149.95079 | 31.115 | 298.15 | 0.408 | 15.165 | -4.521 |
N.P.S.P.N.G | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 74 | 40 | 267 | 265 | -126.85431 | 22.485 | 298.15 | 0.803 | 5.656 | -1.686 |
F.S.T.Men.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 95 | 49 | 2,084 | 575 | -154.16492 | 20.593 | 298.15 | 0.619 | 12.59 | -3.754 |
L.V.MeT.Meq.P.F | CC(C)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]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 106 | 51 | 3,880 | 611 | -158.43028 | 25.253 | 298.15 | 0.389 | 13.75 | -4.099 |
Mev.I.N.s.A.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 97 | 48 | 5,698 | 1,999 | -150.83916 | 23.861 | 298.15 | 0.568 | 13.268 | -3.956 |
F.I.A.Q.V.W | CC[C@H](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 | 106 | 54 | 1,443 | 279 | -162.1728 | 53.125 | 298.15 | 0.274 | 13.002 | -3.877 |
N.A.l.Y.F.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 106 | 53 | 6,505 | 2,403 | -161.66609 | 15.451 | 298.15 | 0.551 | 13.812 | -4.118 |
T.MeL.I.F.Y.T | CC[C@H](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@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 110 | 54 | 4,446 | 1,492 | -166.47301 | 24.996 | 298.15 | 0.396 | 13.41 | -3.998 |
S.Q.Y.MeN.Y.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 109 | 57 | 1,568 | 749 | -176.30323 | 25.226 | 298.15 | 0.23 | 11.733 | -3.498 |
n.Mev.f.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](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 6 | 108 | 52 | 5,734 | 501 | -161.8681 | 6.071 | 298.15 | 0.601 | 15.837 | -4.722 |
L.C.V.S.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 87 | 41 | 4,156 | 2,497 | -132.68844 | 24.015 | 298.15 | 0.622 | 13.438 | -4.007 |
MeG.N.P.MeG.Q.G | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC1=O | 6 | 72 | 38 | 340 | 115 | -120.63423 | 46.85 | 298.15 | 0.42 | 7.279 | -2.17 |
W.MeS.N.N.C.Y | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CO | 6 | 98 | 55 | 1,019 | 574 | -167.38477 | 13.886 | 298.15 | 0.829 | 10.261 | -3.059 |
W.F.V.Y.Y.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 116 | 63 | 3,356 | 1,729 | -183.09212 | 5.556 | 298.15 | 0.748 | 13.874 | -4.137 |
I.MeN.C.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](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 99 | 51 | 3,054 | 1,399 | -156.75257 | 5.869 | 298.15 | 0.418 | 13.173 | -3.927 |
W.Mes.W.G.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 104 | 54 | 3,405 | 1,647 | -161.14006 | 20.361 | 298.15 | 0.627 | 13.549 | -4.04 |
L.A.L.V.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 99 | 43 | 12,449 | 4,006 | -137.15655 | 16.443 | 298.15 | 0.756 | 15.256 | -4.548 |
I.c.C.T.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]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 6 | 91 | 44 | 3,499 | 2,012 | -141.54091 | 22.248 | 298.15 | 0.646 | 11.896 | -3.547 |
q.MeI.I.S.q.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 107 | 53 | 1,963 | 195 | -166.84579 | 65.582 | 298.15 | 0.302 | 12.245 | -3.651 |
MeW.MeI.N.T.MeW.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 121 | 63 | 4,119 | 883 | -189.96781 | 4.479 | 298.15 | 0.701 | 14.456 | -4.31 |
W.Y.Mey.I.F.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 132 | 72 | 3,255 | 1,786 | -206.73571 | 28.345 | 298.15 | 0.477 | 11.217 | -3.344 |
MeC.Mew.Meq.T.A.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC1=O | 6 | 95 | 49 | 2,744 | 634 | -151.42213 | 21.413 | 298.15 | 0.467 | 12.654 | -3.773 |
C.y.W.V.A.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 103 | 56 | 1,883 | 1,180 | -166.13165 | 32.013 | 298.15 | 0.546 | 10.708 | -3.192 |
L.S.Q.Met.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 103 | 50 | 2,972 | 1,051 | -157.1686 | 47.409 | 298.15 | 0.4 | 13.621 | -4.061 |
Y.I.I.Mev.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 102 | 48 | 5,493 | 1,863 | -148.77201 | 13.582 | 298.15 | 0.646 | 14.236 | -4.245 |
W.n.a.I.MeG.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CN(C)C1=O | 6 | 84 | 44 | 1,805 | 727 | -134.60754 | 0.787 | 298.15 | 0.634 | 11.751 | -3.504 |
L.P.I.N.C.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 94 | 46 | 3,245 | 1,414 | -146.04765 | 62.567 | 298.15 | 0.565 | 11.554 | -3.445 |
N.MeV.T.Q.Q.n | CC(C)[C@H]1C(=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)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 95 | 49 | 1,497 | 345 | -157.70741 | 54.167 | 298.15 | 0.476 | 10.876 | -3.243 |
q.G.T.A.F.MeA | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 81 | 42 | 728 | 156 | -130.93783 | 70.267 | 298.15 | 0.301 | 10.149 | -3.026 |
F.Q.Q.Q.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 97 | 50 | 1,843 | 455 | -155.69563 | 20.732 | 298.15 | 0.629 | 10.977 | -3.273 |
S.w.S.MeI.T.N | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 96 | 50 | 1,216 | 423 | -156.3032 | 53.607 | 298.15 | 0.541 | 9.802 | -2.923 |
f.MeT.Q.Y.F.MeQ | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 6 | 115 | 61 | 2,491 | 1,160 | -183.95878 | 10.877 | 298.15 | 0.363 | 12.743 | -3.799 |
A.Mew.C.T.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 6 | 85 | 44 | 1,477 | 272 | -135.43095 | 30.464 | 298.15 | 0.46 | 11.418 | -3.404 |
F.MeN.V.V.F.A | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 99 | 50 | 3,759 | 838 | -151.26238 | 56.646 | 298.15 | 0.372 | 12.571 | -3.748 |
MeA.MeQ.V.G.Y.f | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 97 | 50 | 1,564 | 458 | -152.16681 | 53.527 | 298.15 | 0.436 | 12.255 | -3.654 |
Y.P.W.F.Y.S | O=C1N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 6 | 111 | 62 | 2,042 | 1,563 | -180.81947 | 9.374 | 298.15 | 0.887 | 11.233 | -3.349 |
A.MeI.y.MeQ.MeY.MeQ | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 6 | 117 | 59 | 5,142 | 1,782 | -181.73603 | 59.898 | 298.15 | 0.277 | 13.838 | -4.126 |
N.V.I.S.A.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 6 | 94 | 48 | 1,383 | 221 | -148.18109 | 25.861 | 298.15 | 0.372 | 10.937 | -3.261 |
N.I.q.c.f.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 101 | 53 | 1,894 | 545 | -161.00411 | 29.068 | 298.15 | 0.591 | 11.549 | -3.443 |
Y.Q.MeW.T.Q.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 107 | 58 | 1,037 | 366 | -177.70883 | 39.69 | 298.15 | 0.603 | 9.598 | -2.862 |
G.I.N.C.MeL.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 92 | 43 | 4,344 | 1,337 | -137.38767 | 54.555 | 298.15 | 0.411 | 12.515 | -3.731 |
Q.N.L.W.P.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 112 | 60 | 693 | 435 | -178.56224 | 16.873 | 298.15 | 0.693 | 10.22 | -3.047 |
G.V.A.I.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 93 | 47 | 1,247 | 315 | -144.11425 | 39.234 | 298.15 | 0.253 | 11.789 | -3.515 |
MeT.Meq.I.l.W.q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 116 | 57 | 2,949 | 855 | -176.84325 | 40.748 | 298.15 | 0.513 | 13.02 | -3.882 |
A.Y.f.Mes.Q.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 102 | 55 | 2,427 | 940 | -164.7901 | 11.403 | 298.15 | 0.775 | 13.136 | -3.917 |
L.Mey.Q.Mel.a.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 116 | 58 | 4,387 | 1,500 | -175.74875 | 39.024 | 298.15 | 0.443 | 13.302 | -3.966 |
I.C.S.Y.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 98 | 49 | 2,923 | 1,835 | -154.08552 | 14.468 | 298.15 | 0.522 | 12.592 | -3.754 |
I.T.P.S.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 80 | 40 | 2,658 | 1,660 | -128.593 | 9.969 | 298.15 | 0.863 | 12.56 | -3.745 |
V.l.C.S.p.P | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 85 | 41 | 3,606 | 2,082 | -129.77907 | 12.642 | 298.15 | 1.043 | 13.343 | -3.978 |
Y.T.C.A.S.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 88 | 48 | 1,016 | 658 | -148.45887 | 30.511 | 298.15 | 0.773 | 9.308 | -2.775 |
S.P.S.c.Y.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 85 | 45 | 1,301 | 776 | -142.04621 | 22.102 | 298.15 | 0.994 | 10.903 | -3.251 |
Y.F.A.A.Y.C | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 51 | 3,164 | 1,408 | -152.05001 | 7.091 | 298.15 | 0.917 | 13.819 | -4.12 |
T.V.I.MeV.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 104 | 47 | 6,092 | 1,668 | -150.88309 | 63.271 | 298.15 | 0.218 | 15.18 | -4.526 |
MeY.p.Y.F.Mef.W | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 6 | 126 | 69 | 3,795 | 1,755 | -197.97913 | 24.193 | 298.15 | 0.649 | 12.367 | -3.687 |
T.Mec.C.G.Q.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 83 | 44 | 1,495 | 827 | -137.42589 | 21.839 | 298.15 | 0.682 | 10.543 | -3.143 |
I.i.P.A.MeY.Men | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 103 | 50 | 7,187 | 2,661 | -155.27061 | 25.472 | 298.15 | 0.724 | 14.794 | -4.411 |
T.F.L.Q.N.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 95 | 49 | 2,045 | 923 | -154.16487 | 25.282 | 298.15 | 0.493 | 11.204 | -3.34 |
C.Q.MeG.P.Mel.MeQ | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N2CCC[C@H]2C(=O)N1C | 6 | 94 | 46 | 3,255 | 872 | -146.0455 | 44.415 | 298.15 | 0.507 | 11.601 | -3.459 |
V.P.f.MeN.A.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 91 | 46 | 1,923 | 220 | -142.59405 | 26.403 | 298.15 | 0.318 | 13.091 | -3.903 |
p.Y.C.G.p.C | O=C1NCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 6 | 78 | 42 | 1,627 | 1,471 | -128.92244 | 2.333 | 298.15 | 1.166 | 11.376 | -3.392 |
A.V.P.I.MeI.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 100 | 44 | 5,963 | 538 | -139.30263 | 27.847 | 298.15 | 0.393 | 14.323 | -4.27 |
n.l.Met.Mei.Mey.Men | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 6 | 113 | 55 | 6,383 | 513 | -173.16065 | 41.891 | 298.15 | 0.325 | 13.618 | -4.06 |
G.Y.N.W.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 94 | 53 | 519 | 386 | -160.97639 | 28.942 | 298.15 | 1.206 | 7.882 | -2.35 |
Q.Y.A.F.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 101 | 52 | 2,957 | 1,182 | -157.49471 | 25.078 | 298.15 | 0.736 | 12.492 | -3.724 |
A.V.S.Q.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 94 | 47 | 2,823 | 1,268 | -147.67692 | 31.197 | 298.15 | 0.526 | 12.432 | -3.707 |
C.Q.W.N.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 99 | 52 | 1,350 | 647 | -160.26669 | 25.25 | 298.15 | 0.556 | 10.989 | -3.276 |
P.S.P.F.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 6 | 99 | 51 | 2,252 | 1,343 | -154.05378 | 37.062 | 298.15 | 0.708 | 9.966 | -2.971 |
V.W.A.N.L.P | 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](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 97 | 49 | 1,738 | 587 | -149.43752 | 41.43 | 298.15 | 0.321 | 12.903 | -3.847 |
w.MeG.MeS.w.MeS.t | C[C@H](O)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 100 | 54 | 1,767 | 457 | -162.94218 | 26.025 | 298.15 | 0.328 | 10.942 | -3.262 |
S.Q.Q.S.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 96 | 51 | 675 | 326 | -158.73812 | 41.485 | 298.15 | 0.751 | 8.628 | -2.572 |
F.G.I.MeW.S.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 91 | 48 | 1,924 | 739 | -143.89286 | 39.517 | 298.15 | 0.669 | 10.768 | -3.21 |
F.T.V.P.F.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 98 | 50 | 873 | 222 | -151.89197 | 61.919 | 298.15 | 0.269 | 10.506 | -3.132 |
A.MeW.S.C.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 6 | 85 | 44 | 1,701 | 581 | -135.42519 | 38.398 | 298.15 | 0.393 | 11.24 | -3.351 |
G.Q.S.I.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 88 | 45 | 774 | 353 | -139.42433 | 25.631 | 298.15 | 0.582 | 10.163 | -3.03 |
Meq.W.MeY.N.MeY.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 120 | 65 | 3,242 | 1,756 | -195.76779 | 30.79 | 298.15 | 0.589 | 11.998 | -3.577 |
V.N.Mew.y.P.Mew | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 119 | 64 | 2,771 | 1,128 | -187.86519 | 13.71 | 298.15 | 0.427 | 13.779 | -4.108 |
Q.S.G.Y.P.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 81 | 44 | 1,091 | 912 | -137.24311 | 13.258 | 298.15 | 1.166 | 9.3 | -2.773 |
W.Q.P.T.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 90 | 48 | 703 | 326 | -147.25542 | 40.792 | 298.15 | 0.756 | 8.679 | -2.588 |
F.F.MeL.T.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 109 | 53 | 3,942 | 1,341 | -162.3878 | 68.767 | 298.15 | 0.159 | 14.073 | -4.196 |
Q.V.Q.G.W.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 95 | 50 | 1,947 | 595 | -154.67605 | 18.103 | 298.15 | 0.656 | 12.137 | -3.619 |
Mei.Mev.T.MeF.F.Mel | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 6 | 120 | 56 | 9,598 | 1,068 | -170.9855 | 49.251 | 298.15 | 0.274 | 15.303 | -4.563 |
Y.Mey.G.N.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 92 | 49 | 681 | 292 | -149.90948 | 28.066 | 298.15 | 0.231 | 10.183 | -3.036 |
MeL.G.F.P.T.G | CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 6 | 84 | 42 | 3,535 | 1,126 | -129.75603 | 20.814 | 298.15 | 0.779 | 13.285 | -3.961 |
G.C.C.I.MeI.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 6 | 91 | 45 | 5,123 | 2,137 | -140.43322 | 22.845 | 298.15 | 0.765 | 13.338 | -3.977 |
MeT.Mef.Mel.Q.MeQ.V | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 6 | 115 | 55 | 5,150 | 1,045 | -172.25832 | 91.927 | 298.15 | 0.051 | 15.408 | -4.594 |
A.V.L.V.a.p | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 85 | 39 | 4,296 | 1,076 | -123.47592 | 11.263 | 298.15 | 0.392 | 14.62 | -4.359 |
L.Y.L.Y.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 113 | 56 | 5,950 | 1,588 | -172.08329 | 37.246 | 298.15 | 0.394 | 14.745 | -4.396 |
N.C.MeN.W.MeN.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 6 | 100 | 54 | 972 | 193 | -167.5821 | 52.845 | 298.15 | 0.405 | 11.3 | -3.369 |
A.I.T.T.MeL.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 43 | 3,687 | 1,224 | -139.84971 | 22.909 | 298.15 | 0.708 | 13.288 | -3.962 |
Q.C.Men.MeQ.V.MeT | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 98 | 49 | 868 | 224 | -157.62263 | 44.797 | 298.15 | 0.307 | 11.036 | -3.29 |
L.S.Q.n.n.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 96 | 51 | 1,632 | 769 | -160.67247 | 18.06 | 298.15 | 0.731 | 11.23 | -3.348 |
Q.A.C.F.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 84 | 43 | 974 | 131 | -133.28919 | 25.737 | 298.15 | 0.337 | 11.924 | -3.555 |
N.A.F.A.N.P | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 82 | 44 | 482 | 119 | -135.52686 | 32.846 | 298.15 | 0.653 | 9.644 | -2.875 |
L.W.C.G.MeS.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 92 | 48 | 1,799 | 763 | -148.25407 | 20.283 | 298.15 | 0.555 | 11.497 | -3.428 |
T.L.C.F.F.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 105 | 55 | 4,354 | 2,617 | -164.70602 | 12.019 | 298.15 | 0.977 | 13.433 | -4.005 |
Mel.MeG.S.Q.w.q | CC(C)C[C@@H]1C(=O)N(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 6 | 101 | 52 | 1,658 | 336 | -161.00701 | 50.111 | 298.15 | 0.511 | 11.814 | -3.522 |
S.V.G.V.Y.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 88 | 45 | 927 | 340 | -141.3445 | 44.326 | 298.15 | 0.355 | 10.598 | -3.16 |
l.l.V.MeL.P.l | CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 109 | 47 | 9,846 | 4,098 | -148.80814 | 34.983 | 298.15 | 0.622 | 15.329 | -4.57 |
Meq.L.I.W.A.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 116 | 59 | 3,895 | 977 | -176.24288 | 51.757 | 298.15 | 0.231 | 15.006 | -4.474 |
T.S.N.A.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 82 | 41 | 1,138 | 226 | -133.67891 | 61.617 | 298.15 | 0.282 | 10.882 | -3.244 |
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