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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeG.Mec.MeF.Men | CN1CC(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C1=O | 4 | 64 | 33 | 3,471 | 510 | -101.26756 | 20.424 | 298.15 | 0.625 | 14.336 | -4.274 |
q.P.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 64 | 31 | 1,302 | 316 | -98.86668 | 41.483 | 298.15 | 0.496 | 9.804 | -2.923 |
W.Mev.MeY.MeA | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 80 | 41 | 4,001 | 400 | -121.3985 | 32.588 | 298.15 | 0.367 | 14.788 | -4.409 |
Met.Y.T.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 69 | 35 | 3,321 | 1,049 | -110.9657 | 21.362 | 298.15 | 0.494 | 13.128 | -3.914 |
S.w.Y.Y | O=C1N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 77 | 44 | 1,307 | 867 | -128.59934 | 7.053 | 298.15 | 1.027 | 11.463 | -3.418 |
G.W.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 32 | 552 | 325 | -95.99439 | 22.303 | 298.15 | 1.179 | 9.117 | -2.718 |
W.W.n.W | NC(=O)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 | 86 | 50 | 1,615 | 1,602 | -141.52893 | 4.971 | 298.15 | 1.279 | 10.251 | -3.056 |
G.MeQ.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)CNC1=O | 4 | 53 | 26 | 1,455 | 280 | -83.12824 | 41.831 | 298.15 | 0.898 | 10.879 | -3.244 |
C.T.Mef.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 33 | 4,525 | 1,335 | -102.00419 | 11.698 | 298.15 | 0.679 | 14.76 | -4.401 |
P.MeS.S.S | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CO | 4 | 50 | 26 | 576 | 238 | -84.65654 | 16.722 | 298.15 | 0.805 | 8.435 | -2.515 |
G.W.t.P | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 32 | 591 | 370 | -95.99575 | 11.62 | 298.15 | 0.963 | 9.688 | -2.888 |
S.S.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 662 | 399 | -94.42617 | 28.093 | 298.15 | 0.466 | 8.45 | -2.519 |
Met.Met.MeL.C | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 67 | 31 | 4,135 | 1,161 | -100.67849 | 24.663 | 298.15 | 0.906 | 13.142 | -3.918 |
MeI.A.T.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 67 | 33 | 2,069 | 303 | -102.83886 | 36.816 | 298.15 | 0.251 | 13.175 | -3.928 |
n.Meq.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O | 4 | 60 | 30 | 1,617 | 480 | -95.96199 | 43.537 | 298.15 | 0.521 | 9.711 | -2.895 |
y.a.S.p | C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 668 | 270 | -92.32754 | 15.896 | 298.15 | 0.458 | 8.746 | -2.608 |
Mev.L.T.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 75 | 35 | 5,762 | 706 | -108.25843 | 26.863 | 298.15 | 0.41 | 14.484 | -4.318 |
T.T.N.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 33 | 759 | 188 | -102.98876 | 62.575 | 298.15 | 0.498 | 8.227 | -2.453 |
G.F.MeN.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 60 | 31 | 1,182 | 179 | -94.85451 | 31.276 | 298.15 | 0.599 | 11.786 | -3.514 |
L.N.A.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,319 | 481 | -87.19671 | 13.326 | 298.15 | 0.609 | 11.139 | -3.321 |
Y.I.Q.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 36 | 1,775 | 646 | -112.50238 | 31.564 | 298.15 | 0.455 | 10.756 | -3.207 |
Y.Y.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 73 | 40 | 1,432 | 893 | -120.05771 | 11.778 | 298.15 | 0.747 | 8.936 | -2.664 |
L.Mew.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 37 | 6,770 | 3,214 | -112.01405 | 10.167 | 298.15 | 0.725 | 15.286 | -4.558 |
F.G.A.MeS | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 51 | 27 | 421 | 88 | -82.92327 | 68.509 | 298.15 | 0.375 | 7.748 | -2.31 |
w.C.S.w | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 70 | 40 | 722 | 717 | -116.54424 | 15.927 | 298.15 | 1.438 | 8.469 | -2.525 |
I.n.MeS.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,093 | 300 | -87.19498 | 42.247 | 298.15 | 0.423 | 9.521 | -2.839 |
Y.L.S.s | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 1,725 | 783 | -100.5662 | 10.6 | 298.15 | 0.651 | 11.713 | -3.492 |
I.W.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 73 | 36 | 2,113 | 870 | -109.66737 | 31.378 | 298.15 | 0.692 | 11.946 | -3.562 |
w.N.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 44 | 2,251 | 1,715 | -128.39693 | 14.475 | 298.15 | 0.99 | 11.52 | -3.435 |
G.Y.W.G | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN1 | 4 | 59 | 34 | 373 | 289 | -99.23197 | 12.928 | 298.15 | 0.809 | 8.152 | -2.431 |
A.P.Y.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 32 | 670 | 270 | -97.92555 | 30.797 | 298.15 | 0.787 | 8.537 | -2.545 |
N.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](CC(N)=O)NC1=O | 4 | 68 | 31 | 3,179 | 974 | -98.97215 | 29.464 | 298.15 | 0.413 | 13.016 | -3.881 |
Y.C.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 37 | 1,385 | 699 | -112.38254 | 7.156 | 298.15 | 0.984 | 12.093 | -3.606 |
S.P.P.Y | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 60 | 32 | 345 | 216 | -97.64988 | 20.277 | 298.15 | 0.869 | 7.462 | -2.225 |
N.T.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 53 | 28 | 1,246 | 617 | -91.34474 | 12.668 | 298.15 | 0.619 | 10.545 | -3.144 |
Q.C.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 2,034 | 1,285 | -99.21158 | 14.782 | 298.15 | 0.875 | 11.096 | -3.308 |
V.W.V.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 34 | 1,569 | 580 | -102.51967 | 17.489 | 298.15 | 0.757 | 12.313 | -3.671 |
N.f.MeG.Y | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C1=O | 4 | 65 | 36 | 729 | 195 | -107.48957 | 44.919 | 298.15 | 0.619 | 8.028 | -2.394 |
Q.MeQ.f.Meq | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 77 | 40 | 4,300 | 1,775 | -123.68411 | 13.371 | 298.15 | 1.317 | 12.986 | -3.872 |
W.MeV.P.MeY | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 42 | 3,887 | 798 | -123.56452 | 19.424 | 298.15 | 0.632 | 13.684 | -4.08 |
Mey.V.P.Y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 75 | 39 | 2,884 | 830 | -116.72908 | 22.395 | 298.15 | 0.645 | 12.407 | -3.699 |
C.W.W.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 80 | 46 | 1,591 | 1,319 | -131.44579 | 6.641 | 298.15 | 1.303 | 11.133 | -3.319 |
V.MeY.MeY.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 84 | 44 | 4,168 | 679 | -129.45614 | 11.782 | 298.15 | 0.5 | 14.327 | -4.272 |
Y.V.MeG.a | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)CN(C)C1=O | 4 | 57 | 29 | 1,071 | 118 | -89.27077 | 30.732 | 298.15 | 0.393 | 11.693 | -3.486 |
C.Men.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 66 | 31 | 5,368 | 2,329 | -99.04723 | 6.7 | 298.15 | 0.848 | 14.898 | -4.442 |
G.MeI.f.Y | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 70 | 36 | 2,060 | 452 | -107.3251 | 17.349 | 298.15 | 0.532 | 12.99 | -3.873 |
A.T.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 514 | 52 | -74.37462 | 82.589 | 298.15 | 0.27 | 9.512 | -2.836 |
V.G.L.T | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 26 | 1,021 | 114 | -83.87688 | 44.597 | 298.15 | 0.443 | 11.812 | -3.522 |
G.Mec.I.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@@H](CS)N(C)C1=O | 4 | 54 | 26 | 4,415 | 791 | -83.12847 | 14.635 | 298.15 | 0.721 | 13.614 | -4.059 |
V.F.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 32 | 1,369 | 119 | -97.86744 | 60.906 | 298.15 | 0.246 | 12.581 | -3.751 |
C.n.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 30 | 3,540 | 1,573 | -95.88272 | 8.991 | 298.15 | 0.891 | 13.91 | -4.147 |
Meq.P.P.G | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 4 | 55 | 28 | 33 | 11 | -87.45192 | 32.089 | 298.15 | 0.319 | 5.511 | -1.643 |
Mey.V.S.Mef | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 74 | 38 | 3,031 | 559 | -114.55508 | 38.208 | 298.15 | 0.559 | 12.461 | -3.715 |
I.Q.C.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 30 | 1,715 | 520 | -95.88366 | 60.917 | 298.15 | 0.282 | 9.355 | -2.789 |
Y.C.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 34 | 2,213 | 1,503 | -105.3446 | 16.332 | 298.15 | 0.958 | 11.893 | -3.546 |
A.L.l.MeF | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 4 | 71 | 33 | 3,923 | 544 | -101.02874 | 23.286 | 298.15 | 0.546 | 14.823 | -4.419 |
C.MeV.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 71 | 31 | 4,804 | 970 | -98.87952 | 11.476 | 298.15 | 0.564 | 14.858 | -4.43 |
Q.P.Q.MeG | CN1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C1=O | 4 | 58 | 30 | 532 | 257 | -94.96191 | 24.537 | 298.15 | 0.923 | 8.068 | -2.406 |
T.V.Y.F | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 1,455 | 369 | -111.39612 | 26.402 | 298.15 | 0.494 | 11.769 | -3.509 |
Mef.Mec.L.T | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 34 | 4,502 | 1,046 | -105.17164 | 25.431 | 298.15 | 0.482 | 13.574 | -4.047 |
T.Mev.L.p | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 4 | 66 | 30 | 2,467 | 231 | -95.53732 | 35.203 | 298.15 | 0.533 | 13.257 | -3.952 |
Mey.G.C.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 56 | 30 | 417 | 128 | -91.51335 | 21.128 | 298.15 | 0.707 | 8.652 | -2.58 |
C.F.Y.MeG | CN1CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 4 | 62 | 34 | 1,135 | 435 | -101.07144 | 23.031 | 298.15 | 0.906 | 10.529 | -3.139 |
V.Q.F.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 33 | 2,865 | 1,024 | -101.26924 | 18.008 | 298.15 | 0.844 | 11.612 | -3.462 |
Mei.Y.Mev.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 72 | 34 | 3,070 | 156 | -105.10925 | 23.716 | 298.15 | 0.188 | 14.727 | -4.391 |
MeA.N.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 4 | 70 | 36 | 2,795 | 1,081 | -108.93099 | 31.491 | 298.15 | 0.78 | 12.427 | -3.705 |
T.F.MeQ.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 37 | 1,154 | 461 | -114.92079 | 29.469 | 298.15 | 0.417 | 9.454 | -2.819 |
P.S.A.Y | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 30 | 390 | 175 | -92.32764 | 23.706 | 298.15 | 0.612 | 8.47 | -2.525 |
P.N.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 1,622 | 250 | -88.46393 | 16.095 | 298.15 | 0.628 | 11.237 | -3.35 |
MeG.G.l.MeQ | CC(C)C[C@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 56 | 27 | 1,715 | 167 | -86.30265 | 32.499 | 298.15 | 0.572 | 12.146 | -3.621 |
L.Mew.V.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 76 | 37 | 4,776 | 1,256 | -110.92675 | 12.249 | 298.15 | 0.589 | 14.204 | -4.235 |
F.Meq.A.MeG | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O | 4 | 60 | 31 | 1,776 | 232 | -94.85785 | 37.338 | 298.15 | 0.528 | 11.536 | -3.439 |
p.A.Mei.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O | 4 | 65 | 29 | 2,493 | 144 | -91.46134 | 18.964 | 298.15 | 0.443 | 13.721 | -4.091 |
F.P.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 204 | 70 | -101.08388 | 74.44 | 298.15 | 0.433 | 5.595 | -1.668 |
MeF.F.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 68 | 36 | 1,754 | 512 | -108.21074 | 29.834 | 298.15 | 0.665 | 11.572 | -3.45 |
C.MeW.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 4 | 73 | 36 | 4,735 | 1,831 | -108.85014 | 11.401 | 298.15 | 0.655 | 14.235 | -4.244 |
T.Q.S.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 36 | 529 | 379 | -110.73114 | 32.903 | 298.15 | 0.825 | 7.156 | -2.134 |
G.A.F.S | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 48 | 26 | 232 | 82 | -79.75693 | 48.9 | 298.15 | 0.542 | 6.797 | -2.027 |
Mei.MeG.MeW.C | CC[C@@H](C)[C@@H]1C(=O)N(C)CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 70 | 35 | 4,373 | 832 | -105.68045 | 12.464 | 298.15 | 0.445 | 14.826 | -4.42 |
c.Y.c.MeN | CN1C(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@@H]1CC(N)=O | 4 | 60 | 33 | 2,234 | 1,296 | -102.25715 | 5.978 | 298.15 | 1.014 | 12.86 | -3.834 |
V.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 53 | 25 | 709 | 49 | -80.70722 | 85.669 | 298.15 | 0.221 | 10.376 | -3.094 |
G.P.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 32 | 298 | 195 | -97.92803 | 35.761 | 298.15 | 0.462 | 4.969 | -1.482 |
S.MeI.n.G | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 4 | 54 | 27 | 1,249 | 281 | -87.19243 | 62.204 | 298.15 | 0.539 | 9.223 | -2.75 |
N.S.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 53 | 29 | 493 | 491 | -93.77245 | 40.101 | 298.15 | 1.38 | 6.441 | -1.92 |
N.Mew.Q.G | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 65 | 36 | 1,439 | 1,050 | -109.09182 | 10.063 | 298.15 | 1.164 | 10.648 | -3.175 |
f.V.f.F | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 76 | 40 | 1,475 | 250 | -114.97824 | 22.585 | 298.15 | 0.559 | 12.664 | -3.776 |
MeI.T.c.G | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CS)C(=O)NCC(=O)N1C | 4 | 54 | 26 | 1,656 | 226 | -83.94937 | 32.464 | 298.15 | 0.49 | 12.042 | -3.59 |
Y.P.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 34 | 1,206 | 505 | -104.26313 | 31.265 | 298.15 | 0.792 | 10.207 | -3.043 |
G.Q.t.y | 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 | 1,525 | 847 | -99.83119 | 13.782 | 298.15 | 0.714 | 9.888 | -2.948 |
G.L.V.Meq | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 29 | 3,333 | 1,063 | -92.63162 | 46.64 | 298.15 | 0.458 | 12.052 | -3.593 |
w.l.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 44 | 3,279 | 2,010 | -128.23935 | 50.588 | 298.15 | 0.672 | 11.895 | -3.547 |
V.Meq.S.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 71 | 37 | 3,359 | 1,782 | -112.99572 | 15.869 | 298.15 | 0.637 | 11.642 | -3.471 |
Meq.P.C.t | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 59 | 30 | 1,585 | 559 | -95.7688 | 10.547 | 298.15 | 0.559 | 10.71 | -3.193 |
F.MeS.MeS.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 3,173 | 660 | -102.81752 | 12.153 | 298.15 | 0.535 | 13.901 | -4.144 |
W.G.Mel.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 35 | 3,516 | 828 | -105.60112 | 19.529 | 298.15 | 0.465 | 13.931 | -4.153 |
MeG.c.Mew.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)CN(C)C1=O | 4 | 62 | 33 | 1,279 | 354 | -100.25461 | 37.821 | 298.15 | 0.563 | 10.21 | -3.044 |
MeA.w.w.Meq | C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 81 | 44 | 2,962 | 1,208 | -128.39803 | 25.701 | 298.15 | 1.08 | 12.864 | -3.835 |
S.MeL.T.G | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 4 | 54 | 26 | 1,711 | 217 | -84.76802 | 36.376 | 298.15 | 0.46 | 11.547 | -3.443 |
A.f.V.C | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 29 | 1,230 | 163 | -88.44429 | 15.454 | 298.15 | 0.454 | 11.847 | -3.532 |
L.Meq.L.N | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 72 | 34 | 4,424 | 1,800 | -108.62977 | 37.991 | 298.15 | 0.534 | 12.751 | -3.802 |
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