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.W.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 35 | 777 | 379 | -105.84473 | 38.003 | 298.15 | 0.744 | 8.781 | -2.618 |
Y.W.S.C | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 67 | 38 | 1,018 | 816 | -112.87626 | 3.386 | 298.15 | 0.85 | 10.953 | -3.266 |
MeF.Y.Y.MeS | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CO | 4 | 79 | 43 | 3,063 | 924 | -127.18451 | 3.742 | 298.15 | 0.634 | 14.275 | -4.256 |
L.a.A.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O | 4 | 56 | 27 | 1,764 | 101 | -86.30338 | 25.956 | 298.15 | 0.441 | 13.73 | -4.094 |
Men.MeT.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 67 | 32 | 3,529 | 614 | -102.02214 | 5.775 | 298.15 | 0.514 | 14.507 | -4.325 |
I.Mev.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 77 | 35 | 5,045 | 1,108 | -107.36206 | 16.496 | 298.15 | 0.411 | 14.906 | -4.444 |
P.Mel.C.P | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 61 | 29 | 1,593 | 263 | -90.53065 | 9.222 | 298.15 | 0.586 | 12.926 | -3.854 |
P.y.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 34 | 3,060 | 845 | -104.09414 | 24.799 | 298.15 | 0.654 | 12.643 | -3.77 |
G.MeN.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 4 | 45 | 24 | 193 | 47 | -77.6966 | 82.594 | 298.15 | 0.332 | 5.86 | -1.747 |
G.F.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 57 | 29 | 687 | 214 | -89.25668 | 28.414 | 298.15 | 0.571 | 10.04 | -2.994 |
V.Y.P.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 722 | 215 | -91.42881 | 30.24 | 298.15 | 0.784 | 10.508 | -3.133 |
f.I.MeL.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 75 | 35 | 3,949 | 476 | -106.34825 | 21.669 | 298.15 | 0.491 | 14.032 | -4.184 |
A.y.n.y | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 1,663 | 689 | -111.56711 | 19.526 | 298.15 | 1.077 | 11.757 | -3.505 |
Mel.L.F.F | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 39 | 5,724 | 1,888 | -115.91644 | 12.126 | 298.15 | 0.681 | 15.2 | -4.532 |
I.t.MeI.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 66 | 30 | 4,344 | 1,346 | -96.61398 | 17.538 | 298.15 | 0.64 | 14.173 | -4.226 |
L.Mef.W.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 89 | 46 | 5,319 | 932 | -132.21622 | 9.905 | 298.15 | 0.842 | 15.792 | -4.708 |
Mes.A.C.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 54 | 26 | 675 | 84 | -83.94756 | 47.187 | 298.15 | 0.372 | 10.339 | -3.083 |
G.S.MeW.Mev | CC(C)[C@@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 64 | 33 | 1,686 | 468 | -100.16277 | 31.305 | 298.15 | 0.437 | 11.371 | -3.39 |
P.MeW.MeW.N | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 45 | 1,677 | 702 | -130.55793 | 9.37 | 298.15 | 0.955 | 12.266 | -3.657 |
S.Mes.MeQ.l | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 64 | 31 | 3,377 | 1,397 | -100.75842 | 22.337 | 298.15 | 0.621 | 11.608 | -3.461 |
N.N.i.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 1,073 | 263 | -92.79882 | 38.092 | 298.15 | 0.411 | 9.842 | -2.934 |
Men.N.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 33 | 4,346 | 1,522 | -105.46069 | 6.504 | 298.15 | 0.497 | 14.097 | -4.203 |
V.l.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 61 | 27 | 2,211 | 263 | -86.14291 | 36.255 | 298.15 | 0.424 | 13.305 | -3.967 |
T.C.N.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 25 | 621 | 341 | -80.94367 | 13.827 | 298.15 | 0.7 | 8.459 | -2.522 |
Y.L.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 80 | 40 | 7,055 | 2,916 | -120.90616 | 7.046 | 298.15 | 1.097 | 15.674 | -4.673 |
T.S.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 1,987 | 506 | -94.26948 | 32.392 | 298.15 | 0.404 | 12.431 | -3.706 |
A.MeW.T.G | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 58 | 31 | 1,004 | 265 | -93.83623 | 20.038 | 298.15 | 0.384 | 10.868 | -3.24 |
W.i.W.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 91 | 50 | 1,824 | 1,263 | -141.3696 | 19.838 | 298.15 | 1.007 | 10.951 | -3.265 |
MeC.P.T.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 30 | 2,638 | 345 | -95.60762 | 48.467 | 298.15 | 0.668 | 12.679 | -3.78 |
S.C.MeF.Mef | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 68 | 36 | 2,790 | 764 | -107.38833 | 22.941 | 298.15 | 0.881 | 12.494 | -3.725 |
Mei.L.L.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 80 | 36 | 6,234 | 1,769 | -110.52839 | 26.821 | 298.15 | 0.697 | 14.962 | -4.461 |
G.n.Mel.C | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 54 | 27 | 1,122 | 232 | -86.37751 | 52.186 | 298.15 | 0.551 | 9.686 | -2.888 |
MeT.F.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 3,565 | 1,160 | -117.7266 | 14.076 | 298.15 | 0.49 | 13.704 | -4.086 |
MeC.y.V.Y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 3,483 | 1,489 | -114.65105 | 17.384 | 298.15 | 0.816 | 13.273 | -3.957 |
W.C.s.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N1C | 4 | 68 | 35 | 4,372 | 2,422 | -106.57676 | 6.095 | 298.15 | 0.786 | 13.573 | -4.047 |
Met.T.Y.W | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 76 | 41 | 2,576 | 1,235 | -123.2007 | 24.135 | 298.15 | 0.935 | 12.576 | -3.75 |
s.C.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,417 | 870 | -90.44463 | 29.883 | 298.15 | 1.018 | 9.942 | -2.964 |
A.Y.MeN.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 33 | 805 | 169 | -101.09828 | 31.022 | 298.15 | 0.557 | 9.435 | -2.813 |
l.P.F.Q | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 35 | 1,775 | 781 | -106.51747 | 19.113 | 298.15 | 0.714 | 11.307 | -3.371 |
MeY.T.V.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 35 | 2,364 | 507 | -109.33493 | 21.751 | 298.15 | 0.494 | 12.288 | -3.664 |
I.P.S.MeG | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 945 | 182 | -82.86119 | 18.299 | 298.15 | 0.549 | 11.352 | -3.384 |
F.C.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 70 | 35 | 2,409 | 880 | -107.60335 | 19.96 | 298.15 | 0.475 | 11.617 | -3.464 |
I.F.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 35 | 4,066 | 1,048 | -108.25994 | 10.621 | 298.15 | 0.409 | 13.295 | -3.964 |
Y.q.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 3,087 | 1,508 | -120.15874 | 31.267 | 298.15 | 0.75 | 11.293 | -3.367 |
MeI.MeV.S.V | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 68 | 30 | 2,341 | 146 | -96.53297 | 37.128 | 298.15 | 0.253 | 12.602 | -3.757 |
A.S.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 54 | 27 | 1,041 | 278 | -87.19712 | 47.451 | 298.15 | 0.643 | 10.03 | -2.991 |
P.W.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 1,372 | 684 | -105.49119 | 18.287 | 298.15 | 0.914 | 10.802 | -3.221 |
A.Y.A.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 34 | 994 | 320 | -101.90428 | 33.458 | 298.15 | 0.433 | 10.718 | -3.195 |
I.T.Y.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,246 | 356 | -96.50516 | 18.362 | 298.15 | 0.587 | 11.471 | -3.42 |
Q.MeF.W.W | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 88 | 49 | 2,054 | 1,287 | -140.11947 | 33.326 | 298.15 | 1.18 | 9.695 | -2.891 |
MeA.MeI.Y.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 36 | 5,890 | 598 | -111.43283 | 15.401 | 298.15 | 0.494 | 15.294 | -4.56 |
P.I.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 54 | 26 | 346 | 68 | -80.94938 | 28.026 | 298.15 | 0.663 | 9.114 | -2.717 |
Y.S.N.Mec | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 4 | 60 | 33 | 1,151 | 591 | -103.07643 | 16.174 | 298.15 | 0.841 | 9.997 | -2.981 |
w.Y.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 3,279 | 1,911 | -124.7348 | 8.227 | 298.15 | 1.003 | 13.252 | -3.951 |
a.a.MeI.G | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N1C | 4 | 49 | 23 | 1,052 | 40 | -73.469 | 70.019 | 298.15 | 0.301 | 11.747 | -3.502 |
C.V.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 1,663 | 385 | -85.21043 | 25.321 | 298.15 | 0.778 | 11.941 | -3.56 |
C.F.C.C | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 53 | 29 | 1,270 | 924 | -88.59374 | 2.49 | 298.15 | 1.045 | 12.218 | -3.643 |
Q.I.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 69 | 33 | 891 | 281 | -105.46539 | 52.029 | 298.15 | 0.381 | 10.571 | -3.152 |
W.Men.i.T | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 38 | 2,652 | 671 | -116.16163 | 17.071 | 298.15 | 0.517 | 12.758 | -3.804 |
Y.S.S.MeN | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CC(N)=O | 4 | 60 | 33 | 315 | 123 | -103.8938 | 28.9 | 298.15 | 0.464 | 6.773 | -2.019 |
I.L.s.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 60 | 28 | 1,847 | 546 | -91.1013 | 29.128 | 298.15 | 0.531 | 11.747 | -3.502 |
I.Mei.P.P | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 69 | 31 | 2,745 | 317 | -96.78197 | 17.053 | 298.15 | 0.655 | 13.627 | -4.063 |
I.P.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC1=O | 4 | 62 | 28 | 2,644 | 524 | -88.29735 | 20.992 | 298.15 | 0.575 | 13.256 | -3.952 |
N.F.Y.w | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 45 | 1,193 | 866 | -130.12003 | 8.452 | 298.15 | 1.047 | 11.171 | -3.331 |
P.L.V.F | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 33 | 2,688 | 696 | -100.02173 | 49.294 | 298.15 | 0.66 | 12.206 | -3.639 |
N.c.MeA.C | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N1C | 4 | 49 | 26 | 750 | 321 | -83.29373 | 30.18 | 298.15 | 0.425 | 8.171 | -2.436 |
P.Mef.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 2,595 | 719 | -107.41302 | 6.728 | 298.15 | 0.779 | 13.211 | -3.939 |
G.L.MeF.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 60 | 30 | 1,907 | 407 | -91.60634 | 13.974 | 298.15 | 0.641 | 13.227 | -3.944 |
F.MeS.f.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 4,064 | 1,233 | -110.47876 | 12.574 | 298.15 | 0.727 | 13.613 | -4.059 |
I.A.V.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 52 | 24 | 1,064 | 70 | -76.64206 | 52.681 | 298.15 | 0.394 | 10.966 | -3.27 |
W.N.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 35 | 1,420 | 889 | -105.84534 | 24.144 | 298.15 | 0.876 | 9.316 | -2.778 |
T.W.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 41 | 1,521 | 953 | -121.55544 | 15.573 | 298.15 | 0.927 | 9.996 | -2.98 |
S.P.A.MeG | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CN(C)C1=O | 4 | 45 | 23 | 230 | 37 | -73.36256 | 60.047 | 298.15 | 0.538 | 7.181 | -2.141 |
T.N.Q.T | C[C@@H](O)[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 | 59 | 31 | 1,098 | 511 | -100.93089 | 26.695 | 298.15 | 0.723 | 9.413 | -2.806 |
Mec.c.Mef.a | C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 58 | 30 | 1,699 | 278 | -91.68258 | 47.12 | 298.15 | 0.648 | 11.509 | -3.432 |
A.A.T.y | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 29 | 738 | 144 | -90.17525 | 44.304 | 298.15 | 0.42 | 10.665 | -3.18 |
A.Mey.MeS.Meq | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 68 | 35 | 3,535 | 616 | -109.32716 | 29.163 | 298.15 | 0.504 | 12.166 | -3.627 |
T.MeV.p.A | CC(C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 57 | 27 | 1,395 | 89 | -86.028 | 19.191 | 298.15 | 0.267 | 12.206 | -3.639 |
V.F.c.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 2,055 | 436 | -97.94487 | 24.563 | 298.15 | 0.629 | 12.888 | -3.843 |
C.C.W.n | NC(=O)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 34 | 1,373 | 1,310 | -102.75668 | 6.093 | 298.15 | 1.472 | 10.492 | -3.128 |
Y.G.MeG.I | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 29 | 1,070 | 132 | -89.26979 | 17.872 | 298.15 | 0.502 | 12.365 | -3.687 |
MeI.i.MeC.f | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 4 | 75 | 35 | 5,117 | 708 | -107.44237 | 19.417 | 298.15 | 0.637 | 14.643 | -4.366 |
MeA.MeA.C.l | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 56 | 26 | 2,304 | 163 | -83.0534 | 33.897 | 298.15 | 0.552 | 13.553 | -4.041 |
I.Mev.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 68 | 30 | 4,693 | 1,215 | -95.72155 | 12.976 | 298.15 | 0.55 | 14.499 | -4.323 |
Q.C.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 1,029 | 643 | -112.18211 | 21.859 | 298.15 | 0.632 | 9.503 | -2.833 |
MeW.Q.c.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 66 | 36 | 818 | 526 | -109.90982 | 17.122 | 298.15 | 0.841 | 8.507 | -2.536 |
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@H](C)C(=O)N1C | 4 | 63 | 31 | 1,894 | 256 | -95.59123 | 30.383 | 298.15 | 0.438 | 12.876 | -3.839 |
W.C.Mey.c | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 70 | 39 | 2,146 | 1,576 | -115.22498 | 9.55 | 298.15 | 0.972 | 11.123 | -3.316 |
N.G.Met.t | C[C@H](O)[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 27 | 1,042 | 223 | -88.09803 | 39.653 | 298.15 | 0.509 | 9.855 | -2.938 |
W.C.l.S | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 2,056 | 1,311 | -103.41459 | 9.034 | 298.15 | 0.904 | 12.169 | -3.628 |
T.MeG.G.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)CN(C)C1=O | 4 | 42 | 22 | 461 | 106 | -71.28064 | 43.515 | 298.15 | 0.754 | 8.546 | -2.548 |
MeF.T.Q.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 858 | 245 | -98.91997 | 25.633 | 298.15 | 0.627 | 10.547 | -3.145 |
S.W.W.a | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 39 | 715 | 494 | -113.30221 | 33.765 | 298.15 | 1.254 | 8.543 | -2.547 |
N.A.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 32 | 1,045 | 376 | -98.93455 | 86.192 | 298.15 | 0.338 | 8.119 | -2.421 |
Q.Y.G.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 67 | 34 | 1,385 | 459 | -105.26314 | 24.72 | 298.15 | 0.478 | 10.924 | -3.257 |
Y.N.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 32 | 252 | 95 | -97.9309 | 48.976 | 298.15 | 0.376 | 6.236 | -1.859 |
Q.I.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 42 | 1,459 | 735 | -123.82197 | 36.088 | 298.15 | 0.746 | 10.265 | -3.06 |
Mey.Mew.A.P | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 75 | 40 | 1,713 | 282 | -117.23449 | 10.518 | 298.15 | 0.499 | 12.833 | -3.826 |
MeY.C.Q.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 63 | 34 | 1,189 | 712 | -106.24141 | 10.627 | 298.15 | 0.505 | 9.703 | -2.893 |
V.Q.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 32 | 3,776 | 818 | -102.13856 | 41.101 | 298.15 | 0.51 | 11.794 | -3.516 |
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