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.S.f.n | NC(=O)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 32 | 378 | 268 | -97.9108 | 30.157 | 298.15 | 0.712 | 6.145 | -1.832 |
T.P.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 27 | 1,690 | 288 | -86.03232 | 22.245 | 298.15 | 0.636 | 12.662 | -3.775 |
Q.Q.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 1,632 | 802 | -106.3666 | 26.584 | 298.15 | 0.589 | 11.151 | -3.325 |
A.L.MeY.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 67 | 33 | 3,475 | 730 | -102.83847 | 12.68 | 298.15 | 0.436 | 13.729 | -4.093 |
I.w.MeI.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 87 | 40 | 7,917 | 2,054 | -121.43243 | 17.433 | 298.15 | 0.475 | 15.427 | -4.6 |
C.MeS.V.Men | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 58 | 29 | 2,451 | 481 | -93.60895 | 42.273 | 298.15 | 0.426 | 11.368 | -3.389 |
I.S.N.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 818 | 285 | -92.52311 | 16.977 | 298.15 | 0.653 | 10.076 | -3.004 |
S.C.Mec.P | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 4 | 50 | 26 | 1,418 | 828 | -83.01565 | 5.621 | 298.15 | 0.823 | 10.662 | -3.179 |
f.L.T.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 75 | 35 | 7,509 | 1,248 | -108.26045 | 18.048 | 298.15 | 0.771 | 14.685 | -4.378 |
MeC.MeS.Y.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 66 | 34 | 3,094 | 569 | -106.97304 | 37.693 | 298.15 | 0.531 | 12.293 | -3.665 |
Mel.P.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O | 4 | 65 | 29 | 3,405 | 424 | -91.46308 | 26.647 | 298.15 | 0.446 | 13.803 | -4.115 |
S.Y.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 32 | 1,644 | 778 | -99.74563 | 8.066 | 298.15 | 0.699 | 12.277 | -3.66 |
G.C.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 49 | 26 | 132 | 132 | -82.20724 | 30.242 | 298.15 | 0.965 | 5.612 | -1.673 |
MeN.W.Mey.N | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 44 | 2,866 | 1,144 | -131.22491 | 17.946 | 298.15 | 0.795 | 11.585 | -3.454 |
L.MeT.Mel.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 77 | 33 | 7,352 | 1,382 | -106.04023 | 21.378 | 298.15 | 0.778 | 14.825 | -4.42 |
W.MeY.n.A | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 1,418 | 577 | -118.39756 | 26.54 | 298.15 | 0.855 | 10.742 | -3.203 |
Men.Y.Men.W | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CC(N)=O | 4 | 79 | 44 | 857 | 314 | -131.22672 | 43.135 | 298.15 | 0.801 | 8.929 | -2.662 |
S.F.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 74 | 39 | 873 | 452 | -115.05422 | 25.911 | 298.15 | 0.764 | 10.484 | -3.126 |
Q.F.q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 41 | 2,934 | 2,237 | -123.48511 | 10.85 | 298.15 | 1.71 | 11.519 | -3.434 |
y.I.n.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 76 | 37 | 5,968 | 2,279 | -114.76852 | 8.77 | 298.15 | 0.63 | 14.544 | -4.336 |
Men.s.S.Mes | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CO | 4 | 53 | 28 | 233 | 62 | -92.15775 | 62.277 | 298.15 | 0.268 | 6.204 | -1.85 |
Q.c.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 31 | 323 | 154 | -100.11751 | 50.991 | 298.15 | 0.737 | 5.991 | -1.786 |
Q.C.S.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 33 | 845 | 630 | -103.07634 | 25.53 | 298.15 | 0.847 | 6.925 | -2.065 |
G.y.Mew.Meq | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1CCC(N)=O | 4 | 75 | 41 | 2,557 | 953 | -121.55939 | 13.916 | 298.15 | 0.771 | 12.245 | -3.651 |
MeS.I.i.a | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](C)NC1=O | 4 | 62 | 28 | 3,401 | 948 | -90.19701 | 62.684 | 298.15 | 0.359 | 12.391 | -3.694 |
G.T.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 58 | 30 | 1,436 | 429 | -93.33815 | 31.385 | 298.15 | 0.488 | 11.283 | -3.364 |
G.G.f.MeA | C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 47 | 25 | 145 | 26 | -75.69093 | 38.62 | 298.15 | 0.209 | 8.331 | -2.484 |
I.MeQ.Q.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 76 | 37 | 2,837 | 1,301 | -118.29108 | 43.137 | 298.15 | 0.453 | 11.6 | -3.458 |
A.F.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 53 | 27 | 474 | 64 | -82.03004 | 53.773 | 298.15 | 0.334 | 9.774 | -2.914 |
Q.Y.P.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 32 | 568 | 405 | -97.92433 | 19.751 | 298.15 | 1.049 | 8.114 | -2.419 |
N.W.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 81 | 44 | 1,518 | 1,070 | -128.39582 | 23.251 | 298.15 | 1.029 | 10.709 | -3.193 |
I.L.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 82 | 41 | 3,537 | 1,389 | -120.49354 | 32.961 | 298.15 | 0.762 | 12.854 | -3.832 |
MeQ.W.S.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 4 | 66 | 36 | 1,414 | 949 | -109.90653 | 17.323 | 298.15 | 0.749 | 8.178 | -2.438 |
P.Q.C.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 56 | 29 | 158 | 154 | -90.7001 | 13.991 | 298.15 | 0.591 | 5.889 | -1.756 |
a.N.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 60 | 29 | 2,405 | 411 | -93.53326 | 45.546 | 298.15 | 0.539 | 11.882 | -3.543 |
Y.Q.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 1,354 | 569 | -110.59674 | 14.712 | 298.15 | 0.395 | 10.064 | -3.001 |
P.Mel.MeY.F | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 80 | 40 | 3,837 | 364 | -118.98958 | 25.632 | 298.15 | 0.651 | 13.235 | -3.946 |
N.I.Meq.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 72 | 34 | 3,514 | 1,394 | -108.62928 | 46.064 | 298.15 | 0.403 | 12.095 | -3.606 |
C.G.L.T | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 25 | 982 | 258 | -80.78559 | 13.168 | 298.15 | 0.637 | 11.543 | -3.442 |
L.G.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 62 | 29 | 2,645 | 1,001 | -92.63637 | 31.738 | 298.15 | 0.668 | 11.69 | -3.485 |
N.P.C.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 35 | 355 | 353 | -104.84328 | 24.371 | 298.15 | 0.971 | 6.059 | -1.806 |
A.Q.a.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 30 | 723 | 222 | -91.69343 | 26.365 | 298.15 | 0.576 | 9.821 | -2.928 |
V.A.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 29 | 3,367 | 270 | -92.47467 | 39.732 | 298.15 | 0.411 | 14.114 | -4.208 |
MeC.F.W.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 4 | 78 | 43 | 2,165 | 941 | -122.79444 | 21.389 | 298.15 | 1.075 | 11.427 | -3.407 |
F.L.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 32 | 3,183 | 681 | -97.8641 | 19.214 | 298.15 | 0.669 | 14.146 | -4.218 |
A.MeF.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 73 | 37 | 3,340 | 653 | -110.49545 | 13.003 | 298.15 | 0.522 | 14.235 | -4.244 |
A.f.T.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 55 | 29 | 1,312 | 334 | -89.34079 | 12.487 | 298.15 | 0.515 | 11.484 | -3.424 |
Meq.Y.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 74 | 38 | 1,839 | 863 | -118.09746 | 48.292 | 298.15 | 0.428 | 9.939 | -2.963 |
S.Y.a.C | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 837 | 396 | -90.24963 | 9.836 | 298.15 | 0.749 | 9.872 | -2.943 |
C.MeW.Mew.t | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 4 | 79 | 43 | 1,478 | 826 | -126.04187 | 42.477 | 298.15 | 0.692 | 10.562 | -3.149 |
C.C.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,529 | 737 | -89.62414 | 20.047 | 298.15 | 0.817 | 10.06 | -2.999 |
MeC.N.G.t | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 49 | 26 | 660 | 225 | -84.10882 | 51.708 | 298.15 | 0.629 | 7.783 | -2.32 |
w.V.P.T | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 1,880 | 635 | -105.49624 | 21.717 | 298.15 | 0.765 | 11.907 | -3.55 |
P.MeQ.N.Q | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 65 | 34 | 925 | 579 | -107.78823 | 13.514 | 298.15 | 0.874 | 9.09 | -2.71 |
N.I.y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 36 | 4,174 | 1,770 | -111.60063 | 7.156 | 298.15 | 0.797 | 14.22 | -4.24 |
Men.Men.S.MeY | CN1C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1CC(N)=O | 4 | 69 | 37 | 1,107 | 283 | -115.82354 | 39.713 | 298.15 | 0.415 | 9.981 | -2.976 |
C.A.C.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 43 | 23 | 600 | 327 | -74.52482 | 7.011 | 298.15 | 0.603 | 9.485 | -2.828 |
F.S.A.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 48 | 26 | 192 | 69 | -79.75758 | 58.731 | 298.15 | 0.381 | 5.893 | -1.757 |
T.Mec.l.T | CC(C)C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 4,035 | 1,049 | -94.34831 | 26.978 | 298.15 | 0.67 | 13.012 | -3.88 |
W.W.Men.A | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 42 | 2,429 | 1,470 | -122.06113 | 10.664 | 298.15 | 1.056 | 12.351 | -3.682 |
S.MeL.Q.Q | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 67 | 33 | 1,553 | 779 | -106.36082 | 25.344 | 298.15 | 0.486 | 10.827 | -3.228 |
Y.P.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 34 | 2,910 | 1,175 | -104.99666 | 26.223 | 298.15 | 0.88 | 12.49 | -3.724 |
L.p.Meq.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 67 | 32 | 2,835 | 1,066 | -100.11132 | 14.737 | 298.15 | 0.96 | 12.866 | -3.836 |
F.Mei.F.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 81 | 39 | 4,261 | 939 | -115.91471 | 21.776 | 298.15 | 0.435 | 14.625 | -4.36 |
MeC.Mes.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 64 | 31 | 3,493 | 1,100 | -99.94364 | 32.289 | 298.15 | 0.78 | 12.376 | -3.69 |
Y.L.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 73 | 36 | 4,393 | 2,166 | -111.60143 | 12.623 | 298.15 | 0.72 | 13.943 | -4.157 |
G.W.N.C | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 56 | 32 | 296 | 291 | -96.34234 | 30.524 | 298.15 | 1.176 | 6.298 | -1.878 |
Q.MeT.G.F | C[C@@H](O)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 61 | 32 | 1,241 | 380 | -98.92086 | 52.044 | 298.15 | 0.549 | 8.514 | -2.539 |
T.C.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 1,640 | 417 | -89.27629 | 24.423 | 298.15 | 0.812 | 11.657 | -3.475 |
P.V.V.W | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 35 | 1,267 | 254 | -104.59662 | 30.882 | 298.15 | 0.457 | 11.714 | -3.493 |
Q.P.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 31 | 473 | 102 | -96.95491 | 11.092 | 298.15 | 0.582 | 10.684 | -3.185 |
c.I.W.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 2,045 | 1,151 | -96.1805 | 6.201 | 298.15 | 0.881 | 12.608 | -3.759 |
L.N.C.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 1,246 | 520 | -83.21188 | 16.156 | 298.15 | 0.814 | 10.713 | -3.194 |
T.L.A.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 64 | 32 | 1,793 | 555 | -99.67404 | 27.116 | 298.15 | 0.445 | 12.829 | -3.825 |
W.c.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 35 | 754 | 738 | -106.74276 | 12.582 | 298.15 | 1.067 | 7.695 | -2.294 |
Mew.MeY.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 79 | 42 | 2,988 | 890 | -126.36647 | 20.207 | 298.15 | 0.411 | 12.608 | -3.759 |
A.V.N.MeT | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 983 | 59 | -90.37158 | 98.413 | 298.15 | 0.054 | 9.296 | -2.772 |
S.P.s.MeG | CN1CC(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C1=O | 4 | 46 | 24 | 118 | 44 | -77.43021 | 63.66 | 298.15 | 0.538 | 4.884 | -1.456 |
G.V.W.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 32 | 1,642 | 477 | -96.10634 | 22.978 | 298.15 | 0.549 | 12.089 | -3.604 |
Mef.Q.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 75 | 36 | 2,668 | 776 | -110.69127 | 34.787 | 298.15 | 0.427 | 11.937 | -3.559 |
L.S.MeS.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 58 | 28 | 3,167 | 843 | -91.17627 | 28.316 | 298.15 | 0.852 | 12.63 | -3.766 |
V.MeI.F.T | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 72 | 34 | 2,571 | 289 | -105.09656 | 53.2 | 298.15 | 0.302 | 13.289 | -3.962 |
MeW.Mec.t.Mev | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CS)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 74 | 37 | 3,180 | 548 | -112.91266 | 46.09 | 298.15 | 0.472 | 13.525 | -4.032 |
Q.P.W.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 79 | 44 | 406 | 400 | -127.3951 | 24.084 | 298.15 | 1.114 | 6.563 | -1.957 |
Q.S.f.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 1,343 | 614 | -105.25659 | 20.769 | 298.15 | 0.471 | 9.942 | -2.964 |
P.W.i.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 76 | 37 | 3,027 | 1,550 | -110.92735 | 30.343 | 298.15 | 0.576 | 12.139 | -3.619 |
s.a.Y.Y | C[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 1,067 | 535 | -105.96735 | 11.662 | 298.15 | 0.636 | 10.265 | -3.06 |
MeY.V.A.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 70 | 36 | 2,135 | 386 | -107.32813 | 34.888 | 298.15 | 0.493 | 12.632 | -3.766 |
P.A.V.N | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 559 | 76 | -85.2978 | 39.533 | 298.15 | 0.583 | 9.538 | -2.844 |
A.Q.F.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 37 | 458 | 217 | -110.65673 | 28.071 | 298.15 | 0.66 | 9.098 | -2.713 |
N.S.V.W | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 35 | 819 | 475 | -106.66222 | 15.644 | 298.15 | 0.7 | 9.227 | -2.751 |
V.S.I.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 68 | 30 | 3,450 | 727 | -96.53654 | 14.064 | 298.15 | 0.364 | 13.249 | -3.95 |
I.P.w.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 34 | 1,736 | 551 | -101.42714 | 15.358 | 298.15 | 0.738 | 11.702 | -3.489 |
s.I.w.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 1,916 | 856 | -105.4962 | 9.164 | 298.15 | 0.792 | 11.764 | -3.507 |
Y.Y.q.Y | NC(=O)CC[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 | 80 | 45 | 1,898 | 1,281 | -133.7005 | 7.682 | 298.15 | 1.172 | 11.781 | -3.513 |
N.Y.P.Mew | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 42 | 2,261 | 1,085 | -123.72019 | 3.543 | 298.15 | 0.765 | 11.953 | -3.564 |
C.MeF.Y.MeC | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]1CS | 4 | 69 | 37 | 3,556 | 932 | -110.64744 | 4.785 | 298.15 | 0.862 | 14.878 | -4.436 |
Mel.P.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 36 | 5,144 | 1,687 | -110.42806 | 6.282 | 298.15 | 0.547 | 14.71 | -4.386 |
MeS.C.Q.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CO | 4 | 62 | 33 | 838 | 435 | -102.16422 | 25.972 | 298.15 | 0.613 | 7.485 | -2.232 |
P.N.Mew.P | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 37 | 342 | 183 | -110.0809 | 58.161 | 298.15 | 0.426 | 6.044 | -1.802 |
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