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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
P.i.W.l | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 3,943 | 1,642 | -110.93444 | 16.238 | 298.15 | 0.877 | 14.015 | -4.179 |
P.A.Y.Q | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 33 | 778 | 345 | -101.09255 | 29.405 | 298.15 | 0.517 | 7.725 | -2.303 |
L.MeT.MeG.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 56 | 26 | 2,393 | 88 | -83.87337 | 28.751 | 298.15 | 0.355 | 14.28 | -4.257 |
N.Q.A.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 29 | 680 | 265 | -93.69853 | 39.088 | 298.15 | 0.623 | 8.318 | -2.48 |
q.A.Q.F | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 34 | 982 | 495 | -104.52348 | 76.041 | 298.15 | 0.471 | 5.68 | -1.694 |
N.L.W.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 1,073 | 676 | -109.82877 | 25.1 | 298.15 | 0.641 | 9.259 | -2.761 |
W.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 36 | 2,696 | 1,171 | -107.76294 | 26.678 | 298.15 | 0.764 | 11.723 | -3.495 |
Met.G.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 50 | 24 | 1,203 | 96 | -77.5342 | 37.695 | 298.15 | 0.424 | 11.169 | -3.33 |
MeY.L.S.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 33 | 2,272 | 767 | -103.72947 | 17.097 | 298.15 | 0.624 | 12.348 | -3.682 |
F.L.G.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 67 | 35 | 1,555 | 532 | -104.15974 | 10.754 | 298.15 | 0.526 | 12.503 | -3.728 |
Mew.c.W.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 1,751 | 1,040 | -130.53323 | 14.615 | 298.15 | 1.16 | 11.268 | -3.36 |
A.T.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]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 1,953 | 362 | -103.1998 | 29.234 | 298.15 | 0.569 | 11.863 | -3.537 |
N.t.P.G | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 26 | 345 | 169 | -83.0265 | 33.073 | 298.15 | 0.987 | 7.691 | -2.293 |
I.I.Y.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 73 | 35 | 2,435 | 660 | -109.17312 | 27.239 | 298.15 | 0.488 | 13.17 | -3.927 |
MeI.Y.S.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 71 | 36 | 2,360 | 915 | -112.49668 | 28.786 | 298.15 | 0.363 | 11.16 | -3.327 |
S.Mev.S.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 63 | 29 | 3,030 | 290 | -94.26683 | 33.758 | 298.15 | 0.54 | 12.698 | -3.786 |
l.W.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 76 | 38 | 3,606 | 2,082 | -115.26696 | 30.899 | 298.15 | 0.744 | 12.515 | -3.731 |
Q.Q.P.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 37 | 765 | 543 | -113.92771 | 27.041 | 298.15 | 1.138 | 7.789 | -2.322 |
V.A.Q.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 53 | 26 | 1,421 | 231 | -83.13781 | 60.982 | 298.15 | 0.747 | 10.711 | -3.193 |
W.MeT.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 35 | 2,134 | 911 | -106.664 | 18.059 | 298.15 | 0.813 | 12.076 | -3.6 |
N.V.c.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 4 | 48 | 25 | 485 | 126 | -80.04471 | 56.333 | 298.15 | 0.645 | 7.666 | -2.285 |
P.L.Mef.A | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 66 | 32 | 2,136 | 179 | -96.85025 | 21.701 | 298.15 | 0.564 | 14.049 | -4.189 |
P.L.N.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 30 | 656 | 158 | -93.78493 | 10.427 | 298.15 | 0.487 | 10.489 | -3.127 |
Q.Mew.N.Y | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 44 | 1,706 | 1,116 | -131.22782 | 17.54 | 298.15 | 0.739 | 9.495 | -2.831 |
P.Q.W.Mec | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 4 | 69 | 37 | 2,365 | 1,709 | -111.1675 | 6.126 | 298.15 | 1.151 | 11.586 | -3.454 |
V.G.W.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 71 | 39 | 1,224 | 822 | -112.40143 | 13.391 | 298.15 | 0.807 | 11.062 | -3.298 |
MeQ.A.MeS.V | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 60 | 29 | 2,764 | 265 | -93.5331 | 27.851 | 298.15 | 0.306 | 12.006 | -3.58 |
q.P.L.T | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 31 | 2,150 | 802 | -98.86334 | 22.385 | 298.15 | 0.578 | 10.861 | -3.238 |
I.W.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 2,347 | 1,520 | -124.0599 | 20.612 | 298.15 | 1.143 | 11.331 | -3.378 |
L.G.Y.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 61 | 32 | 1,030 | 304 | -98.93414 | 27.101 | 298.15 | 0.552 | 9.207 | -2.745 |
P.V.F.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 1,714 | 218 | -96.85372 | 14.161 | 298.15 | 0.558 | 12.502 | -3.727 |
S.y.A.y | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 1,046 | 384 | -105.97221 | 14.799 | 298.15 | 0.702 | 10.51 | -3.133 |
L.I.T.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 32 | 4,492 | 684 | -102.8714 | 22.343 | 298.15 | 0.633 | 14.348 | -4.278 |
MeS.Mef.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 70 | 35 | 2,636 | 427 | -108.42057 | 32.174 | 298.15 | 0.485 | 12.006 | -3.58 |
MeC.w.MeQ.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 4 | 69 | 37 | 1,174 | 638 | -113.0766 | 42.301 | 298.15 | 0.954 | 9.269 | -2.764 |
P.Y.Y.P | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 70 | 38 | 1,020 | 517 | -112.55154 | 7.742 | 298.15 | 1.07 | 10.852 | -3.236 |
V.q.Mel.q | CC(C)C[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 72 | 34 | 3,472 | 1,454 | -108.63564 | 67.417 | 298.15 | 0.321 | 11.587 | -3.455 |
G.MeW.MeI.MeW | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 83 | 43 | 3,881 | 1,098 | -125.05708 | 22.851 | 298.15 | 0.578 | 13.826 | -4.122 |
W.W.W.G | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 79 | 46 | 717 | 712 | -128.69924 | 14.881 | 298.15 | 1.562 | 9.02 | -2.689 |
Q.f.MeA.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 72 | 35 | 5,914 | 1,372 | -107.52237 | 8.886 | 298.15 | 0.889 | 14.959 | -4.46 |
C.Y.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 32 | 2,142 | 1,071 | -99.74737 | 9.051 | 298.15 | 0.816 | 12.08 | -3.602 |
G.V.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC1=O | 4 | 49 | 23 | 673 | 75 | -73.47203 | 8.48 | 298.15 | 0.32 | 10.909 | -3.253 |
P.MeT.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 27 | 1,324 | 33 | -86.03486 | 20.369 | 298.15 | 0.359 | 13.087 | -3.902 |
V.p.W.p | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 4 | 68 | 35 | 922 | 323 | -103.5941 | 10.738 | 298.15 | 0.649 | 10.734 | -3.2 |
Mef.Q.G.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 61 | 33 | 1,284 | 644 | -101.34883 | 11.073 | 298.15 | 0.721 | 10.337 | -3.082 |
A.Q.c.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 1,665 | 674 | -89.55191 | 43.545 | 298.15 | 0.482 | 9.404 | -2.804 |
F.T.Mef.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 37 | 2,534 | 715 | -111.38062 | 35.073 | 298.15 | 0.624 | 12.3 | -3.667 |
Y.Mel.W.Q | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 84 | 44 | 2,584 | 1,667 | -131.06531 | 24.461 | 298.15 | 0.793 | 12.208 | -3.64 |
MeL.L.F.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 83 | 37 | 7,972 | 768 | -113.69309 | 42.777 | 298.15 | 0.555 | 15.186 | -4.528 |
l.S.G.Mec | CC(C)C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 1,833 | 381 | -80.77876 | 7.908 | 298.15 | 0.575 | 12.473 | -3.719 |
MeF.N.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 2,827 | 342 | -108.4264 | 35.97 | 298.15 | 0.529 | 11.969 | -3.569 |
n.A.f.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 63 | 32 | 1,990 | 377 | -98.02771 | 17.601 | 298.15 | 0.717 | 12.798 | -3.816 |
Mew.F.l.C | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 4 | 77 | 40 | 5,414 | 2,530 | -117.4067 | 5.286 | 298.15 | 0.834 | 15.022 | -4.479 |
P.P.F.MeN | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CC(N)=O | 4 | 65 | 34 | 633 | 212 | -102.33511 | 9.835 | 298.15 | 0.696 | 10.498 | -3.13 |
S.t.MeV.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 1,842 | 251 | -94.26825 | 36.638 | 298.15 | 0.454 | 12.471 | -3.718 |
L.Q.P.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 2,214 | 685 | -91.6274 | 17.575 | 298.15 | 0.823 | 11.944 | -3.561 |
S.MeQ.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 61 | 30 | 1,793 | 746 | -97.59342 | 23.808 | 298.15 | 0.654 | 10.784 | -3.215 |
MeG.G.MeW.MeT | C[C@@H](O)[C@H]1C(=O)N(C)CC(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 61 | 32 | 2,395 | 306 | -96.99724 | 15.959 | 298.15 | 0.509 | 13.644 | -4.068 |
Y.L.Mec.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 4 | 68 | 34 | 4,656 | 1,959 | -104.17311 | 4.671 | 298.15 | 0.823 | 15.032 | -4.482 |
S.W.y.Meq | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]1CCC(N)=O | 4 | 76 | 42 | 1,266 | 731 | -125.6297 | 18.23 | 298.15 | 1.091 | 9.792 | -2.92 |
C.G.F.Meq | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 4 | 58 | 31 | 756 | 286 | -94.93677 | 49.212 | 298.15 | 0.271 | 5.876 | -1.752 |
T.N.s.s | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 50 | 27 | 1,062 | 589 | -88.99257 | 31.079 | 298.15 | 1.287 | 8.818 | -2.629 |
L.w.w.Y | 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)NC1=O | 4 | 88 | 48 | 2,982 | 2,020 | -137.70156 | 16.364 | 298.15 | 1.009 | 12.062 | -3.596 |
Q.G.S.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 46 | 25 | 156 | 153 | -81.76137 | 59.673 | 298.15 | 0.785 | 3.656 | -1.09 |
Meq.A.Mew.C | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 36 | 3,908 | 1,283 | -109.01312 | 12.44 | 298.15 | 0.868 | 12.996 | -3.875 |
T.Q.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 2,183 | 800 | -108.42425 | 17.772 | 298.15 | 0.839 | 11.984 | -3.573 |
N.V.C.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 27 | 497 | 255 | -87.27749 | 56.25 | 298.15 | 0.592 | 7.493 | -2.234 |
l.MeG.C.A | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CN(C)C1=O | 4 | 50 | 24 | 1,846 | 243 | -76.71751 | 11.046 | 298.15 | 0.551 | 13.227 | -3.944 |
Y.V.P.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 2,085 | 697 | -107.4262 | 4.437 | 298.15 | 0.688 | 12.054 | -3.594 |
I.G.Q.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 53 | 26 | 1,295 | 349 | -83.1347 | 43.689 | 298.15 | 0.617 | 10.261 | -3.059 |
P.G.MeN.S | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 4 | 49 | 26 | 261 | 111 | -83.02136 | 36.053 | 298.15 | 0.685 | 6.506 | -1.94 |
N.Met.MeW.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 77 | 39 | 3,379 | 813 | -119.32988 | 35.772 | 298.15 | 0.686 | 12.299 | -3.667 |
A.G.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 50 | 25 | 947 | 137 | -79.9676 | 20.533 | 298.15 | 0.604 | 11.398 | -3.398 |
F.MeL.P.V | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 72 | 34 | 3,492 | 427 | -103.18712 | 28.454 | 298.15 | 0.697 | 14.124 | -4.211 |
F.Mei.MeF.Mes | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 79 | 39 | 4,506 | 370 | -116.80965 | 35.06 | 298.15 | 0.336 | 14.778 | -4.406 |
G.Q.T.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)N(C)C1=O | 4 | 52 | 27 | 897 | 331 | -87.27812 | 37.431 | 298.15 | 0.824 | 8.845 | -2.637 |
L.S.A.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 28 | 3,033 | 1,073 | -90.36567 | 21.872 | 298.15 | 0.885 | 11.357 | -3.386 |
Met.T.C.Mey | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 66 | 34 | 2,792 | 657 | -106.98063 | 21.221 | 298.15 | 0.524 | 13.106 | -3.908 |
G.MeV.C.MeA | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N1C | 4 | 50 | 24 | 1,080 | 48 | -76.71397 | 35.471 | 298.15 | 0.288 | 12.87 | -3.837 |
G.N.MeG.Men | CN1CC(=O)N(C)[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C1=O | 4 | 48 | 26 | 281 | 48 | -83.29868 | 30.963 | 298.15 | 0.393 | 8.014 | -2.389 |
L.G.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 31 | 1,959 | 359 | -94.69478 | 19.924 | 298.15 | 0.463 | 13.551 | -4.04 |
L.W.T.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 36 | 3,359 | 1,249 | -108.66454 | 33.548 | 298.15 | 1.079 | 11.825 | -3.526 |
T.V.MeS.V | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 28 | 1,385 | 139 | -91.10687 | 69.276 | 298.15 | 0.284 | 11.561 | -3.447 |
L.Q.Q.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 75 | 35 | 3,646 | 1,554 | -111.7987 | 58.656 | 298.15 | 0.326 | 12.594 | -3.755 |
L.p.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]2CCCN2C1=O | 4 | 64 | 31 | 4,008 | 1,281 | -98.03956 | 32.209 | 298.15 | 1.112 | 11.708 | -3.491 |
I.P.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 30 | 1,612 | 451 | -94.79581 | 34.019 | 298.15 | 0.522 | 11.481 | -3.423 |
Meq.Mel.S.Mev | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 72 | 33 | 7,413 | 967 | -106.19194 | 28.02 | 298.15 | 0.906 | 14.236 | -4.245 |
y.G.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 32 | 1,216 | 592 | -99.8321 | 32.24 | 298.15 | 0.642 | 8.718 | -2.599 |
T.T.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 2,199 | 624 | -91.18427 | 12.962 | 298.15 | 0.523 | 13.037 | -3.887 |
I.S.i.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)NC1=O | 4 | 68 | 30 | 2,602 | 561 | -96.53866 | 43.013 | 298.15 | 0.472 | 12.871 | -3.838 |
Q.P.a.N | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 29 | 100 | 38 | -91.79421 | 42.491 | 298.15 | 0.511 | 5.597 | -1.669 |
S.N.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 51 | 26 | 1,419 | 592 | -84.02699 | 9.79 | 298.15 | 0.772 | 11.07 | -3.301 |
Q.G.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 549 | 127 | -90.37023 | 31.854 | 298.15 | 0.378 | 9.68 | -2.886 |
A.A.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 40 | 20 | 293 | 5 | -63.97615 | 99.939 | 298.15 | 0.004 | 9.927 | -2.96 |
G.A.S.A | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 38 | 20 | 93 | 16 | -64.8708 | 96.554 | 298.15 | 0.1 | 4.771 | -1.422 |
W.T.MeT.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 72 | 38 | 1,048 | 514 | -117.06635 | 53.409 | 298.15 | 0.304 | 8.659 | -2.582 |
Y.Y.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 44 | 2,562 | 948 | -130.37001 | 8.225 | 298.15 | 1.028 | 13.777 | -4.108 |
MeL.i.MeS.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 69 | 32 | 3,838 | 1,001 | -103.02927 | 10.416 | 298.15 | 0.574 | 12.883 | -3.841 |
L.c.G.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 4 | 48 | 24 | 1,722 | 613 | -76.79522 | 3.612 | 298.15 | 0.841 | 12.976 | -3.869 |
Mei.I.L.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 84 | 39 | 6,708 | 2,801 | -118.27056 | 34.789 | 298.15 | 0.743 | 14.026 | -4.182 |
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