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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeF.F.Mel.p.MeS | CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 93 | 46 | 8,037 | 2,062 | -138.13755 | 10.021 | 298.15 | 0.68 | 15.375 | -4.584 |
A.Men.N.MeT.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 5 | 77 | 38 | 2,985 | 443 | -122.3742 | 17.389 | 298.15 | 0.554 | 13.17 | -3.927 |
Y.L.L.S.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 84 | 42 | 3,769 | 2,135 | -131.67285 | 20.405 | 298.15 | 0.898 | 13.576 | -4.048 |
Men.Mel.W.Mef.C | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 97 | 50 | 4,346 | 1,942 | -149.40652 | 60.487 | 298.15 | 0.584 | 12.155 | -3.624 |
MeV.Q.MeV.c.Mey | CC(C)[C@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 44 | 6,057 | 1,614 | -137.18381 | 32.681 | 298.15 | 0.802 | 14.478 | -4.317 |
Y.G.P.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 43 | 519 | 306 | -128.82513 | 11.95 | 298.15 | 0.75 | 8.915 | -2.658 |
c.Q.l.L.T | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 38 | 2,525 | 1,465 | -122.29429 | 59.862 | 298.15 | 0.306 | 11.727 | -3.497 |
MeL.Met.S.s.s | CC(C)C[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N1C | 5 | 72 | 35 | 2,139 | 843 | -115.2356 | 24.6 | 298.15 | 0.463 | 11.809 | -3.521 |
S.I.A.Y.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 85 | 44 | 3,668 | 1,756 | -134.64002 | 20.101 | 298.15 | 0.648 | 13.074 | -3.898 |
A.MeG.P.A.MeF | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O | 5 | 67 | 34 | 1,016 | 75 | -103.3606 | 45.904 | 298.15 | 0.273 | 11.97 | -3.569 |
I.S.c.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 37 | 3,031 | 1,941 | -115.75387 | 7.508 | 298.15 | 0.782 | 13.391 | -3.993 |
Q.Q.w.V.F | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 50 | 1,012 | 341 | -149.49894 | 22.634 | 298.15 | 0.403 | 10.044 | -2.995 |
Mef.MeW.G.I.MeC | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C1=O | 5 | 90 | 46 | 5,419 | 1,341 | -136.57831 | 12.873 | 298.15 | 0.689 | 14.663 | -4.372 |
p.t.Met.Meq.T | C[C@H](O)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 79 | 39 | 3,028 | 727 | -126.16823 | 24.438 | 298.15 | 0.563 | 13.005 | -3.878 |
Meq.A.P.c.V | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 71 | 35 | 1,898 | 669 | -110.88205 | 28.681 | 298.15 | 0.76 | 11.563 | -3.448 |
W.P.W.Mev.A | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 48 | 2,796 | 966 | -140.06908 | 16.087 | 298.15 | 0.649 | 13.418 | -4.001 |
s.F.Y.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 5 | 82 | 43 | 3,415 | 2,100 | -131.46033 | 7.691 | 298.15 | 0.833 | 13.127 | -3.914 |
Y.F.S.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 81 | 42 | 3,019 | 1,454 | -127.39751 | 20.022 | 298.15 | 0.753 | 12.52 | -3.733 |
MeW.Y.f.C.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 93 | 51 | 1,536 | 827 | -148.20353 | 54.627 | 298.15 | 0.85 | 8.981 | -2.678 |
MeS.Q.F.T.N | C[C@@H](O)[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](CC(N)=O)NC1=O | 5 | 79 | 42 | 907 | 375 | -131.82458 | 44.455 | 298.15 | 0.513 | 9.071 | -2.705 |
Q.V.C.N.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 36 | 837 | 500 | -115.29789 | 28.223 | 298.15 | 0.6 | 8.889 | -2.65 |
Mes.Mef.P.s.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N1C | 5 | 79 | 40 | 2,693 | 791 | -125.04722 | 45.478 | 298.15 | 0.708 | 11.924 | -3.555 |
V.L.Q.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 39 | 4,888 | 1,279 | -124.48054 | 90.124 | 298.15 | 0.056 | 14.709 | -4.386 |
G.W.C.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 39 | 2,441 | 1,438 | -117.5096 | 8.758 | 298.15 | 0.845 | 12.035 | -3.588 |
Mey.T.S.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 95 | 49 | 3,655 | 1,393 | -148.70433 | 32.957 | 298.15 | 0.383 | 11.864 | -3.537 |
V.y.V.N.Met | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 42 | 2,455 | 778 | -131.68133 | 57.509 | 298.15 | 0.228 | 11.954 | -3.564 |
Y.P.Y.Mes.S | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1CO | 5 | 81 | 44 | 1,657 | 1,112 | -134.52658 | 6.441 | 298.15 | 0.864 | 11.542 | -3.441 |
n.V.c.V.Mec | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC1=O | 5 | 71 | 35 | 1,220 | 354 | -111.97598 | 73.125 | 298.15 | 0.268 | 10.07 | -3.002 |
P.L.A.Y.Meq | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 84 | 42 | 2,564 | 1,150 | -129.76822 | 22.198 | 298.15 | 0.452 | 12.392 | -3.695 |
A.G.W.F.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 82 | 46 | 3,159 | 2,057 | -133.29494 | 5.348 | 298.15 | 0.958 | 13.394 | -3.993 |
G.V.W.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 45 | 4,651 | 2,731 | -134.24334 | 13.004 | 298.15 | 0.625 | 12.455 | -3.713 |
T.MeV.Mew.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 106 | 53 | 6,683 | 1,872 | -157.80669 | 47.322 | 298.15 | 0.289 | 14.239 | -4.245 |
A.F.V.F.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 41 | 1,243 | 338 | -121.41669 | 38.817 | 298.15 | 0.496 | 11.267 | -3.359 |
P.Y.T.L.MeS | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C1=O | 5 | 82 | 41 | 1,500 | 343 | -128.23624 | 44.937 | 298.15 | 0.525 | 10.99 | -3.277 |
a.G.V.A.MeV | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 62 | 29 | 1,407 | 108 | -92.64656 | 21.985 | 298.15 | 0.255 | 13.445 | -4.009 |
Q.W.T.N.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 42 | 544 | 380 | -129.1717 | 29.042 | 298.15 | 1.056 | 8.18 | -2.439 |
T.G.V.A.P | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 61 | 30 | 515 | 97 | -95.70301 | 90.952 | 298.15 | 0.164 | 8.928 | -2.662 |
MeG.A.I.l.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 77 | 34 | 3,614 | 367 | -108.48168 | 57.091 | 298.15 | 0.368 | 14.179 | -4.227 |
Q.MeV.P.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 88 | 40 | 1,771 | 344 | -126.63409 | 42.257 | 298.15 | 0.24 | 12.387 | -3.693 |
MeV.T.I.F.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 46 | 5,970 | 2,377 | -140.06535 | 19.94 | 298.15 | 0.675 | 14.164 | -4.223 |
A.S.I.C.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 32 | 2,143 | 853 | -103.12238 | 16.56 | 298.15 | 0.504 | 12.321 | -3.674 |
MeI.MeI.MeN.MeN.MeN | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 95 | 45 | 4,685 | 219 | -143.78067 | 57.193 | 298.15 | 0.257 | 13.92 | -4.15 |
l.V.T.Mey.T | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 42 | 4,584 | 1,568 | -132.41905 | 12.546 | 298.15 | 0.642 | 13.914 | -4.148 |
T.Q.T.Meq.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 44 | 638 | 155 | -138.16505 | 86.56 | 298.15 | 0.223 | 8.956 | -2.67 |
a.Y.W.a.n | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 79 | 44 | 1,060 | 664 | -131.24102 | 46.901 | 298.15 | 0.55 | 8.976 | -2.676 |
V.P.L.P.W | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 43 | 2,837 | 1,352 | -129.09628 | 25.439 | 298.15 | 0.734 | 12.456 | -3.714 |
L.W.L.P.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 41 | 3,624 | 1,775 | -123.76602 | 14.894 | 298.15 | 0.786 | 13.687 | -4.081 |
I.S.P.I.Y | 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]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 84 | 41 | 3,829 | 1,470 | -127.32945 | 9.365 | 298.15 | 0.774 | 13.977 | -4.167 |
F.Mev.W.t.S | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 88 | 46 | 3,118 | 1,604 | -138.29849 | 17.811 | 298.15 | 0.632 | 12.299 | -3.667 |
V.P.l.A.a | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC1=O | 5 | 69 | 32 | 2,289 | 175 | -101.14363 | 31.172 | 298.15 | 0.484 | 13.686 | -4.081 |
C.Met.C.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 39 | 2,848 | 1,402 | -121.25952 | 16.551 | 298.15 | 0.703 | 13.1 | -3.906 |
S.MeF.Q.Mey.MeV | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 94 | 48 | 2,698 | 841 | -146.56053 | 58.116 | 298.15 | 0.209 | 11.938 | -3.559 |
P.L.P.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 37 | 3,925 | 1,276 | -115.96322 | 25.937 | 298.15 | 0.615 | 14.26 | -4.252 |
G.Q.C.V.W | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 40 | 329 | 173 | -121.85575 | 41.551 | 298.15 | 0.53 | 7.885 | -2.351 |
P.Meq.a.V.W | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 43 | 1,058 | 292 | -130.26706 | 68.453 | 298.15 | 0.25 | 10.246 | -3.055 |
P.S.L.F.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 37 | 868 | 244 | -113.7588 | 21.11 | 298.15 | 0.502 | 11.888 | -3.544 |
MeA.Mev.S.MeI.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 81 | 36 | 4,432 | 314 | -115.71162 | 29.298 | 298.15 | 0.501 | 14.3 | -4.264 |
s.Mev.C.Mev.a | CC(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 70 | 33 | 2,593 | 699 | -106.28761 | 47.664 | 298.15 | 0.454 | 12.272 | -3.659 |
N.Q.Meq.MeY.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 92 | 49 | 918 | 284 | -153.43297 | 27.222 | 298.15 | 0.45 | 9.828 | -2.93 |
W.Mev.W.W.C | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 102 | 56 | 3,012 | 1,772 | -160.62139 | 15.062 | 298.15 | 0.682 | 12.168 | -3.628 |
W.s.MeV.N.p | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N1C | 5 | 82 | 43 | 1,382 | 819 | -131.16304 | 33.328 | 298.15 | 0.507 | 10.428 | -3.109 |
Q.MeG.p.W.p | CN1CC(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCC(N)=O)C1=O | 5 | 79 | 42 | 364 | 211 | -126.09558 | 16.74 | 298.15 | 0.764 | 8.293 | -2.473 |
Y.S.W.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 84 | 47 | 1,265 | 1,105 | -142.53442 | 3.735 | 298.15 | 0.826 | 10.675 | -3.183 |
F.MeF.S.S.N | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 79 | 43 | 1,803 | 923 | -130.71059 | 16.42 | 298.15 | 0.718 | 10.925 | -3.257 |
MeS.S.l.MeG.Q | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C1=O | 5 | 71 | 35 | 1,291 | 261 | -113.60907 | 23.585 | 298.15 | 0.319 | 11.412 | -3.403 |
w.P.L.Mey.Mev | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 100 | 50 | 6,384 | 2,458 | -149.06846 | 26.489 | 298.15 | 0.689 | 14.318 | -4.269 |
P.P.L.c.Y | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 5 | 79 | 40 | 3,275 | 1,557 | -122.34487 | 11.311 | 298.15 | 1.302 | 13.452 | -4.011 |
G.F.T.Meq.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 80 | 40 | 987 | 271 | -124.43464 | 36.532 | 298.15 | 0.355 | 11.816 | -3.523 |
T.S.F.V.q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 1,328 | 560 | -125.33285 | 62.226 | 298.15 | 0.447 | 9.719 | -2.898 |
Mes.Mef.V.V.Met | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 41 | 3,326 | 165 | -128.33119 | 79.058 | 298.15 | 0.212 | 13.519 | -4.031 |
I.n.F.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 85 | 41 | 2,750 | 1,179 | -126.69962 | 41.708 | 298.15 | 0.294 | 12.528 | -3.735 |
W.p.L.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 45 | 7,179 | 4,119 | -136.43715 | 32.714 | 298.15 | 0.439 | 14.309 | -4.266 |
V.V.Meq.Mec.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 42 | 2,108 | 429 | -129.94872 | 47.555 | 298.15 | 0.29 | 12.1 | -3.608 |
G.L.w.T.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 41 | 5,403 | 2,570 | -125.68059 | 30.914 | 298.15 | 0.826 | 13.058 | -3.893 |
N.a.A.W.F | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 43 | 1,562 | 753 | -127.16467 | 15.166 | 298.15 | 0.846 | 11.515 | -3.433 |
Q.Mec.MeS.MeS.S | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]1CS | 5 | 70 | 36 | 1,679 | 649 | -117.74216 | 39.858 | 298.15 | 0.547 | 10.94 | -3.262 |
q.A.Men.F.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 83 | 42 | 1,675 | 438 | -130.03133 | 19.743 | 298.15 | 0.383 | 12.063 | -3.597 |
Mef.Y.Y.C.y | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 97 | 54 | 4,090 | 2,311 | -158.17814 | 2.454 | 298.15 | 0.961 | 14.943 | -4.455 |
F.N.A.S.C | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 36 | 487 | 244 | -111.84294 | 65.639 | 298.15 | 0.583 | 6.348 | -1.893 |
S.Mey.Mev.t.F | CC(C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 88 | 45 | 3,824 | 788 | -137.79857 | 18.006 | 298.15 | 0.53 | 13.955 | -4.161 |
S.A.T.MeC.MeC | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 63 | 32 | 2,513 | 803 | -104.1006 | 21.502 | 298.15 | 0.647 | 12.955 | -3.862 |
N.N.P.Q.c | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 70 | 38 | 252 | 251 | -120.7109 | 20.254 | 298.15 | 0.817 | 5.912 | -1.763 |
T.F.Y.P.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 44 | 785 | 282 | -131.72341 | 11.167 | 298.15 | 0.749 | 10.73 | -3.199 |
i.Mei.G.MeC.f | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@@H]([C@H](C)CC)N(C)C1=O | 5 | 82 | 39 | 6,200 | 2,388 | -120.27383 | 39.947 | 298.15 | 0.654 | 13.173 | -3.928 |
Mei.MeN.MeC.Mel.T | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 89 | 41 | 7,110 | 1,798 | -131.78541 | 27.098 | 298.15 | 0.616 | 13.658 | -4.072 |
F.Q.N.q.q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 46 | 137 | 117 | -143.0268 | 29.266 | 298.15 | 0.508 | 5.52 | -1.646 |
A.MeS.S.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 5 | 65 | 32 | 1,344 | 369 | -104.84136 | 38.443 | 298.15 | 0.158 | 11.223 | -3.346 |
Y.C.A.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 59 | 32 | 2,237 | 943 | -99.02131 | 11.3 | 298.15 | 1.014 | 12.959 | -3.864 |
Mei.L.L.C.N | 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](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 85 | 39 | 4,578 | 1,772 | -124.55887 | 35.252 | 298.15 | 0.446 | 13.394 | -3.993 |
MeG.I.I.I.W | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 91 | 43 | 6,163 | 2,747 | -131.10741 | 23.137 | 298.15 | 0.44 | 14.387 | -4.289 |
C.N.L.Q.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 39 | 1,456 | 726 | -124.88387 | 15.071 | 298.15 | 0.738 | 10.597 | -3.159 |
t.T.t.W.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 80 | 42 | 2,533 | 1,402 | -131.54705 | 43.88 | 298.15 | 0.424 | 11.254 | -3.355 |
Mei.C.F.y.p | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 88 | 45 | 3,461 | 1,178 | -135.06761 | 25.064 | 298.15 | 0.824 | 13.156 | -3.923 |
P.W.Y.G.S | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N1 | 5 | 77 | 43 | 399 | 306 | -127.7971 | 10.242 | 298.15 | 0.78 | 8.516 | -2.539 |
S.F.V.Y.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 44 | 2,097 | 1,158 | -133.89362 | 24.879 | 298.15 | 0.717 | 11.306 | -3.371 |
C.C.N.S.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 66 | 34 | 1,490 | 713 | -109.69874 | 24.69 | 298.15 | 0.716 | 10.682 | -3.185 |
L.MeF.S.Y.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 84 | 43 | 3,185 | 1,617 | -130.56358 | 13.155 | 298.15 | 0.707 | 13.008 | -3.878 |
w.N.Q.P.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 89 | 49 | 162 | 128 | -145.32287 | 28.452 | 298.15 | 0.661 | 6.086 | -1.815 |
C.F.F.L.t | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 84 | 43 | 4,404 | 2,740 | -129.73531 | 11.047 | 298.15 | 0.795 | 13.425 | -4.003 |
Mec.G.G.l.W | CC(C)C[C@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 37 | 1,824 | 930 | -112.18897 | 32.253 | 298.15 | 0.582 | 10.144 | -3.024 |
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