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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.F.V.Mes | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 2,204 | 468 | -98.75956 | 57.419 | 298.15 | 0.271 | 12.134 | -3.618 |
S.q.C.N | NC(=O)CC[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 280 | 278 | -93.77396 | 19.603 | 298.15 | 0.691 | 5.554 | -1.656 |
p.V.MeC.MeV | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 63 | 29 | 2,796 | 235 | -91.53719 | 29.564 | 298.15 | 0.541 | 12.153 | -3.624 |
Mew.W.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 4 | 78 | 42 | 3,453 | 1,804 | -121.98127 | 9.321 | 298.15 | 0.713 | 13.146 | -3.92 |
T.V.Mev.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 59 | 27 | 1,960 | 86 | -87.04389 | 28.759 | 298.15 | 0.271 | 12.247 | -3.651 |
V.C.C.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 26 | 1,299 | 459 | -82.12152 | 9.43 | 298.15 | 0.871 | 10.81 | -3.223 |
MeQ.P.P.MeQ | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCC(N)=O | 4 | 68 | 34 | 1,259 | 277 | -106.60699 | 24.075 | 298.15 | 0.94 | 10.347 | -3.085 |
W.P.G.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 4 | 67 | 34 | 1,432 | 512 | -101.42274 | 45.086 | 298.15 | 0.677 | 10.401 | -3.101 |
L.n.t.N | CC(C)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)NC1=O | 4 | 61 | 31 | 2,170 | 894 | -100.02794 | 13.999 | 298.15 | 0.625 | 12.047 | -3.592 |
S.w.G.S | O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N1 | 4 | 53 | 30 | 273 | 268 | -91.56155 | 16.287 | 298.15 | 0.74 | 6.088 | -1.815 |
P.F.C.s | O=C1N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 56 | 30 | 647 | 446 | -91.49511 | 10.801 | 298.15 | 0.912 | 8.855 | -2.64 |
y.Met.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 3,412 | 1,076 | -112.49757 | 19.954 | 298.15 | 0.68 | 12.702 | -3.787 |
w.I.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 3,036 | 1,846 | -102.59515 | 2.75 | 298.15 | 0.881 | 13.651 | -4.07 |
P.A.Q.N | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 29 | 545 | 264 | -91.79191 | 31.513 | 298.15 | 0.836 | 7.277 | -2.17 |
Mec.T.Q.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 30 | 2,029 | 731 | -96.85924 | 36.13 | 298.15 | 0.758 | 10.611 | -3.164 |
P.Q.T.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 36 | 1,892 | 672 | -111.48913 | 10.611 | 298.15 | 0.691 | 11.346 | -3.383 |
Mec.L.L.Mew | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 79 | 38 | 6,618 | 2,066 | -115.1835 | 15.85 | 298.15 | 0.675 | 14.711 | -4.386 |
I.P.T.Men | 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]2CCCN2C1=O | 4 | 64 | 31 | 3,052 | 595 | -98.85739 | 38.728 | 298.15 | 0.759 | 12.918 | -3.851 |
Q.C.C.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 27 | 347 | 341 | -87.35719 | 23.68 | 298.15 | 0.502 | 4.544 | -1.355 |
N.F.S.N | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 33 | 421 | 320 | -102.24676 | 24.348 | 298.15 | 0.765 | 6.747 | -2.012 |
Q.S.P.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 63 | 34 | 898 | 667 | -105.15879 | 17.736 | 298.15 | 1.206 | 8.855 | -2.64 |
A.N.N.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 35 | 386 | 251 | -105.92842 | 48.651 | 298.15 | 0.708 | 5.988 | -1.785 |
N.F.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 38 | 1,160 | 623 | -114.72123 | 26.53 | 298.15 | 0.679 | 8.777 | -2.617 |
T.S.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,232 | 210 | -84.76927 | 25.987 | 298.15 | 0.514 | 10.793 | -3.218 |
Mef.Q.Mef.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 80 | 42 | 2,117 | 451 | -125.74367 | 44.741 | 298.15 | 0.574 | 10.139 | -3.023 |
W.Mes.G.MeL | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)NCC(=O)N1C | 4 | 67 | 34 | 3,437 | 968 | -103.32988 | 22.538 | 298.15 | 0.805 | 13.383 | -3.99 |
MeS.MeY.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 35 | 3,503 | 613 | -108.16179 | 13.461 | 298.15 | 0.492 | 13.922 | -4.151 |
A.W.A.MeS | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 31 | 1,138 | 408 | -93.83211 | 26.872 | 298.15 | 0.57 | 11.068 | -3.3 |
Met.Q.Met.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 61 | 30 | 2,119 | 225 | -97.60486 | 49.133 | 298.15 | 0.433 | 11.06 | -3.298 |
P.A.G.Mef | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 4 | 54 | 28 | 395 | 63 | -84.1819 | 39.788 | 298.15 | 0.466 | 9.128 | -2.722 |
W.MeS.Mec.Mec | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 4 | 66 | 35 | 4,120 | 1,925 | -106.65336 | 10.849 | 298.15 | 0.837 | 13.357 | -3.983 |
G.W.c.Y | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 63 | 36 | 939 | 689 | -105.64924 | 4.704 | 298.15 | 1.141 | 11.275 | -3.362 |
w.V.G.F | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 67 | 36 | 932 | 323 | -104.66257 | 17.166 | 298.15 | 0.664 | 11.353 | -3.385 |
G.Q.P.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 45 | 24 | 16 | 16 | -75.79077 | 44.86 | 298.15 | 0.186 | 2.215 | -0.66 |
G.MeA.A.W | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 54 | 29 | 395 | 68 | -86.60403 | 46.189 | 298.15 | 0.494 | 9.659 | -2.88 |
P.F.F.MeW | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 81 | 44 | 1,520 | 512 | -124.87255 | 11.618 | 298.15 | 0.897 | 12.213 | -3.641 |
Y.c.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 34 | 961 | 670 | -104.3422 | 17.554 | 298.15 | 1.09 | 8.487 | -2.53 |
P.f.Men.P | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 65 | 34 | 180 | 67 | -102.33879 | 28.23 | 298.15 | 0.376 | 7.331 | -2.186 |
V.N.N.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 28 | 736 | 195 | -89.63087 | 63.772 | 298.15 | 0.3 | 8.448 | -2.519 |
W.G.L.T | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 33 | 1,327 | 591 | -100.17191 | 16.63 | 298.15 | 0.773 | 11.662 | -3.477 |
N.MeC.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 2,096 | 578 | -104.43606 | 19.612 | 298.15 | 0.443 | 11.403 | -3.4 |
n.MeS.n.S | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1CO | 4 | 53 | 29 | 767 | 464 | -94.58841 | 39.522 | 298.15 | 1.155 | 7.897 | -2.355 |
Mei.G.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)NCC(=O)N1C | 4 | 68 | 31 | 3,016 | 278 | -98.96796 | 56.517 | 298.15 | 0.404 | 12.107 | -3.61 |
y.Q.Y.I | 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)NC1=O | 4 | 78 | 41 | 3,126 | 1,816 | -124.23404 | 12.739 | 298.15 | 0.805 | 12.615 | -3.761 |
MeA.W.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 35 | 1,409 | 526 | -106.66519 | 29.617 | 298.15 | 0.65 | 11.141 | -3.322 |
Mec.MeN.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 48 | 25 | 394 | 33 | -80.0442 | 66.357 | 298.15 | 0.406 | 8.723 | -2.601 |
A.N.Q.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 28 | 486 | 278 | -89.7122 | 50.808 | 298.15 | 0.957 | 6.734 | -2.008 |
Met.P.N.F | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 65 | 34 | 1,726 | 508 | -104.24402 | 16.939 | 298.15 | 0.744 | 11.116 | -3.314 |
L.MeG.W.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 4 | 67 | 34 | 1,867 | 644 | -101.43039 | 30.086 | 298.15 | 1.024 | 11.755 | -3.505 |
G.V.P.W | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 32 | 604 | 264 | -95.09368 | 20.181 | 298.15 | 0.829 | 10.322 | -3.078 |
W.l.W.G | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 40 | 1,622 | 995 | -115.57042 | 6.798 | 298.15 | 0.947 | 12.881 | -3.84 |
V.N.f.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 34 | 1,286 | 485 | -104.5193 | 14.011 | 298.15 | 0.53 | 11.189 | -3.336 |
F.Mel.MeC.Mev | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 35 | 5,200 | 513 | -107.44016 | 12.126 | 298.15 | 0.455 | 15.393 | -4.589 |
F.L.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 34 | 2,739 | 487 | -104.19768 | 31.135 | 298.15 | 0.46 | 13.586 | -4.051 |
Mes.F.Mes.Mes | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 4 | 62 | 32 | 1,872 | 343 | -100.54421 | 60.897 | 298.15 | 0.52 | 10.532 | -3.14 |
A.Meq.Q.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 67 | 35 | 886 | 264 | -107.68929 | 41.815 | 298.15 | 0.463 | 9.022 | -2.69 |
Y.A.Y.Mef | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 41 | 2,850 | 812 | -119.95787 | 7.472 | 298.15 | 0.669 | 14.062 | -4.193 |
MeQ.MeA.y.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 76 | 37 | 5,310 | 567 | -114.76089 | 21.784 | 298.15 | 0.471 | 13.846 | -4.128 |
MeF.P.L.MeF | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 79 | 39 | 4,559 | 542 | -114.90781 | 45.525 | 298.15 | 0.695 | 13.055 | -3.892 |
Y.MeW.Meq.V | CC(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)NC1=O | 4 | 84 | 44 | 4,213 | 1,509 | -131.06569 | 9.859 | 298.15 | 0.581 | 13.605 | -4.056 |
N.C.Y.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 37 | 1,486 | 1,021 | -110.73247 | 13.541 | 298.15 | 0.91 | 9.775 | -2.914 |
Q.y.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 33 | 1,701 | 789 | -102.09802 | 8.556 | 298.15 | 0.832 | 12.247 | -3.652 |
W.Q.C.S | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 35 | 759 | 750 | -106.7418 | 28.99 | 298.15 | 1.324 | 6.899 | -2.057 |
L.S.G.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 61 | 32 | 1,475 | 824 | -96.99925 | 7.415 | 298.15 | 0.813 | 11.451 | -3.414 |
MeT.C.P.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 59 | 29 | 1,768 | 264 | -93.34353 | 43.907 | 298.15 | 0.504 | 11.056 | -3.296 |
I.Y.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 35 | 1,016 | 277 | -104.15924 | 24.888 | 298.15 | 0.532 | 11.678 | -3.482 |
a.L.W.N | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 35 | 2,255 | 966 | -105.76836 | 11.769 | 298.15 | 0.799 | 12.777 | -3.809 |
L.G.Y.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 61 | 31 | 1,574 | 480 | -96.50614 | 22.261 | 298.15 | 0.53 | 12.085 | -3.603 |
MeN.Mev.Y.S | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 68 | 35 | 1,007 | 140 | -109.33776 | 58.721 | 298.15 | 0.356 | 11.394 | -3.397 |
I.I.P.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 73 | 35 | 4,239 | 1,748 | -107.26171 | 14.228 | 298.15 | 0.876 | 13.014 | -3.88 |
MeN.Mes.V.T | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 800 | 49 | -97.60636 | 72.743 | 298.15 | 0.325 | 10.298 | -3.07 |
MeI.Y.S.Y | 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](Cc2ccc(O)cc2)C(=O)N1C | 4 | 75 | 39 | 2,352 | 1,015 | -118.63244 | 29.005 | 298.15 | 0.604 | 11.302 | -3.37 |
Mel.V.Mel.Q | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 77 | 34 | 6,859 | 1,205 | -108.47563 | 32.749 | 298.15 | 0.363 | 13.705 | -4.086 |
MeF.C.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 61 | 31 | 1,637 | 318 | -95.67071 | 24.771 | 298.15 | 0.602 | 11.91 | -3.551 |
V.L.T.C | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 28 | 2,102 | 388 | -90.28805 | 22.251 | 298.15 | 0.581 | 12.887 | -3.842 |
q.q.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 69 | 33 | 1,066 | 319 | -105.46973 | 60.229 | 298.15 | 0.337 | 10.866 | -3.24 |
L.I.N.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 2,112 | 410 | -99.04839 | 41.675 | 298.15 | 0.432 | 12.009 | -3.58 |
Q.MeV.MeV.Mew | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 82 | 40 | 6,797 | 1,315 | -121.59089 | 28.394 | 298.15 | 0.453 | 14.103 | -4.205 |
Met.W.Q.S | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 69 | 37 | 1,025 | 570 | -113.89591 | 36.836 | 298.15 | 0.784 | 8.974 | -2.676 |
N.G.F.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 63 | 32 | 1,499 | 319 | -98.0199 | 27.046 | 298.15 | 0.552 | 12.178 | -3.631 |
F.G.W.Y | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 72 | 41 | 1,046 | 686 | -117.28969 | 8.307 | 298.15 | 1.013 | 11.092 | -3.307 |
G.I.Q.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 53 | 26 | 1,583 | 338 | -83.1327 | 10.576 | 298.15 | 0.728 | 12.283 | -3.662 |
Mec.T.G.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 52 | 27 | 397 | 137 | -87.28254 | 58.332 | 298.15 | 0.54 | 7.247 | -2.161 |
s.MeN.MeY.N | CN1C(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 66 | 36 | 1,504 | 453 | -112.65893 | 34.601 | 298.15 | 0.543 | 9.557 | -2.85 |
MeL.F.F.S | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 73 | 37 | 3,884 | 1,126 | -110.47707 | 14.08 | 298.15 | 0.606 | 13.147 | -3.92 |
MeQ.Y.T.f | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 75 | 40 | 3,394 | 1,495 | -121.05188 | 15.69 | 298.15 | 0.603 | 12.686 | -3.782 |
T.T.W.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 76 | 42 | 1,218 | 617 | -123.70328 | 48.986 | 298.15 | 0.968 | 9.024 | -2.691 |
A.I.L.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 28 | 3,515 | 530 | -88.29852 | 30.44 | 298.15 | 0.946 | 12.84 | -3.828 |
Y.P.G.F | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 62 | 34 | 413 | 223 | -99.98222 | 16.429 | 298.15 | 0.894 | 9.338 | -2.784 |
w.Q.G.MeY | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 72 | 40 | 2,521 | 1,408 | -118.39607 | 5.357 | 298.15 | 0.99 | 12.688 | -3.783 |
Q.V.C.P | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 756 | 233 | -91.7136 | 56.652 | 298.15 | 0.531 | 7.271 | -2.168 |
F.C.Mey.Mey | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 43 | 3,565 | 1,143 | -126.36905 | 9.629 | 298.15 | 0.91 | 14.273 | -4.255 |
S.Mev.Mef.c | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 64 | 32 | 3,034 | 552 | -98.83541 | 25.858 | 298.15 | 0.332 | 12.403 | -3.698 |
MeF.S.MeA.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 69 | 33 | 3,434 | 246 | -101.92113 | 26.501 | 298.15 | 0.312 | 14.622 | -4.36 |
MeA.Mec.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 70 | 35 | 3,919 | 871 | -105.68543 | 20.206 | 298.15 | 0.566 | 13.231 | -3.945 |
C.P.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 166 | 70 | -82.21187 | 38.829 | 298.15 | 0.517 | 5.793 | -1.727 |
W.Q.Mew.Mei | CC[C@@H](C)[C@@H]1C(=O)N[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 | 4 | 90 | 47 | 1,850 | 762 | -137.89203 | 40.439 | 298.15 | 0.35 | 11.292 | -3.367 |
P.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]2CCCN2C1=O | 4 | 61 | 30 | 925 | 411 | -94.87552 | 31.865 | 298.15 | 0.72 | 9.048 | -2.698 |
T.A.A.F | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 54 | 28 | 534 | 107 | -86.09688 | 58.38 | 298.15 | 0.276 | 9.717 | -2.897 |
G.t.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC1=O | 4 | 57 | 29 | 834 | 161 | -89.26148 | 44.3 | 298.15 | 0.292 | 10.402 | -3.101 |
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