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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
i.MeW.T.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 79 | 38 | 3,080 | 834 | -116.00197 | 25.019 | 298.15 | 0.311 | 13.794 | -4.113 |
P.L.T.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 801 | 158 | -95.70078 | 37.054 | 298.15 | 0.511 | 10.077 | -3.005 |
I.T.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 73 | 37 | 1,842 | 512 | -110.48261 | 15.907 | 298.15 | 0.39 | 12.56 | -3.745 |
T.t.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 2,067 | 690 | -97.60175 | 35.62 | 298.15 | 0.623 | 11.82 | -3.524 |
Y.L.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 1,796 | 1,150 | -109.33141 | 20.455 | 298.15 | 0.761 | 11.209 | -3.342 |
S.V.T.F | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 642 | 145 | -96.49445 | 69.652 | 298.15 | 0.336 | 9.728 | -2.9 |
L.Mel.S.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 66 | 30 | 5,840 | 1,335 | -96.6141 | 6.563 | 298.15 | 0.87 | 14.72 | -4.389 |
MeC.G.V.MeN | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 54 | 27 | 1,086 | 80 | -86.37881 | 64.294 | 298.15 | 0.479 | 10.173 | -3.033 |
N.i.P.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 37 | 1,421 | 837 | -111.09188 | 11.981 | 298.15 | 0.652 | 10.766 | -3.21 |
Mew.F.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 77 | 41 | 2,763 | 1,165 | -120.65336 | 10.983 | 298.15 | 0.531 | 12.916 | -3.851 |
W.N.Y.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 76 | 42 | 1,973 | 1,017 | -125.63097 | 29.073 | 298.15 | 0.699 | 10.304 | -3.072 |
N.Mel.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 29 | 3,191 | 860 | -92.63097 | 25.533 | 298.15 | 0.649 | 13.236 | -3.946 |
G.l.S.Y | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 1,061 | 394 | -93.33337 | 17.728 | 298.15 | 0.496 | 10.794 | -3.218 |
I.MeN.Q.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 69 | 33 | 2,205 | 680 | -105.46363 | 49.239 | 298.15 | 0.256 | 11.757 | -3.505 |
T.G.MeY.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 2,176 | 406 | -99.66633 | 26.55 | 298.15 | 0.481 | 12.95 | -3.861 |
S.A.W.Met | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 33 | 2,562 | 1,084 | -101.06391 | 18.696 | 298.15 | 0.825 | 12.567 | -3.747 |
Q.I.N.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 30 | 1,955 | 793 | -95.96232 | 39.813 | 298.15 | 0.735 | 10.522 | -3.137 |
MeT.I.Mel.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 75 | 34 | 3,291 | 573 | -109.37244 | 34.852 | 298.15 | 0.3 | 13.22 | -3.942 |
MeQ.MeF.P.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CCC(N)=O | 4 | 68 | 35 | 2,350 | 604 | -106.59388 | 18.818 | 298.15 | 0.816 | 11.676 | -3.481 |
MeW.I.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 71 | 36 | 2,622 | 688 | -108.66148 | 11.407 | 298.15 | 0.779 | 13.395 | -3.994 |
G.w.s.Meq | CN1C(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]1CCC(N)=O | 4 | 62 | 34 | 617 | 357 | -103.49318 | 31.279 | 298.15 | 0.988 | 7.803 | -2.327 |
L.N.W.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 34 | 1,290 | 724 | -102.59793 | 19.606 | 298.15 | 0.868 | 10.511 | -3.134 |
V.S.Y.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 36 | 1,403 | 520 | -108.22396 | 17.713 | 298.15 | 0.48 | 11.514 | -3.433 |
n.p.F.W | NC(=O)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O | 4 | 72 | 40 | 530 | 366 | -116.48512 | 24.813 | 298.15 | 1.077 | 7.753 | -2.312 |
Y.P.N.C | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 33 | 326 | 213 | -101.17563 | 22.878 | 298.15 | 0.842 | 7.131 | -2.126 |
Mev.V.N.T | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 30 | 2,589 | 262 | -96.70328 | 69.622 | 298.15 | 0.33 | 11.611 | -3.462 |
L.W.T.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 38 | 1,272 | 613 | -116.17087 | 33.782 | 298.15 | 0.43 | 10.14 | -3.023 |
Mes.T.MeV.y | CC(C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 68 | 34 | 4,422 | 1,246 | -106.90138 | 18.401 | 298.15 | 0.778 | 13.965 | -4.164 |
S.L.Mel.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 62 | 28 | 3,944 | 781 | -90.20374 | 13.924 | 298.15 | 0.543 | 14.229 | -4.242 |
P.C.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 1,028 | 284 | -87.36584 | 27.931 | 298.15 | 0.864 | 9.796 | -2.921 |
F.n.L.W | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 2,414 | 1,454 | -120.65564 | 9.25 | 298.15 | 0.868 | 12.403 | -3.698 |
N.L.T.P | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,244 | 258 | -95.69405 | 38.205 | 298.15 | 0.649 | 10.395 | -3.099 |
MeI.Mew.MeI.A | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N1C | 4 | 81 | 38 | 5,348 | 1,134 | -115.09357 | 43.137 | 298.15 | 0.467 | 14.615 | -4.358 |
I.F.N.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,228 | 551 | -107.68342 | 15.569 | 298.15 | 0.44 | 10.676 | -3.183 |
MeL.Y.Y.C | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 75 | 39 | 4,346 | 2,163 | -117.8145 | 5.288 | 298.15 | 0.693 | 14.711 | -4.386 |
N.S.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 58 | 29 | 1,868 | 835 | -94.42363 | 11.7 | 298.15 | 0.527 | 11.271 | -3.361 |
Q.L.P.Y | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 3,524 | 1,738 | -110.593 | 7.941 | 298.15 | 1.089 | 12.545 | -3.74 |
MeF.A.C.MeF | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 67 | 35 | 1,798 | 315 | -103.32308 | 26.159 | 298.15 | 0.462 | 12.941 | -3.858 |
S.q.q.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 557 | 279 | -100.03022 | 48.399 | 298.15 | 0.757 | 8.344 | -2.488 |
MeY.MeY.W.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 83 | 46 | 1,364 | 663 | -134.92784 | 14.473 | 298.15 | 0.636 | 10.733 | -3.2 |
V.F.Mec.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 3,046 | 909 | -106.49524 | 20.935 | 298.15 | 0.608 | 12.906 | -3.848 |
Mew.C.F.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 44 | 3,921 | 2,412 | -126.86698 | 2.961 | 298.15 | 0.823 | 14.114 | -4.208 |
N.N.Q.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 201 | 201 | -118.75809 | 44.484 | 298.15 | 1.089 | 5.261 | -1.568 |
W.G.p.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 407 | 223 | -95.99634 | 11.328 | 298.15 | 0.814 | 9.238 | -2.754 |
S.W.Met.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 2,562 | 1,193 | -107.39887 | 34.999 | 298.15 | 0.452 | 11.443 | -3.412 |
MeA.Mey.MeA.Y | C[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 37 | 1,880 | 107 | -111.40318 | 32.837 | 298.15 | 0.59 | 13.209 | -3.938 |
C.Q.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 745 | 597 | -111.84619 | 25.724 | 298.15 | 0.982 | 7.366 | -2.196 |
V.A.N.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 62 | 29 | 2,881 | 497 | -92.63627 | 29.056 | 298.15 | 0.44 | 13.246 | -3.949 |
N.l.Mec.l | CC(C)C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 5,859 | 2,047 | -99.04787 | 6.27 | 298.15 | 0.893 | 15.381 | -4.586 |
A.Y.C.c | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 29 | 1,196 | 573 | -89.4313 | 5.268 | 298.15 | 0.67 | 11.94 | -3.56 |
MeS.P.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C1=O | 4 | 55 | 27 | 1,212 | 142 | -86.92957 | 46.619 | 298.15 | 0.502 | 9.745 | -2.905 |
Q.MeC.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 31 | 1,396 | 281 | -99.9509 | 60.507 | 298.15 | 0.316 | 9.618 | -2.868 |
MeG.I.T.V | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 27 | 2,344 | 325 | -87.04136 | 24.83 | 298.15 | 0.33 | 12.598 | -3.756 |
W.G.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 41 | 662 | 660 | -118.89536 | 14.762 | 298.15 | 1.531 | 8.933 | -2.663 |
Mec.I.A.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 3,039 | 1,012 | -83.12915 | 13.024 | 298.15 | 0.769 | 13.092 | -3.903 |
F.F.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 38 | 977 | 273 | -108.63798 | 16.855 | 298.15 | 0.509 | 11.468 | -3.419 |
C.MeA.C.Q | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 52 | 27 | 1,539 | 645 | -86.46026 | 29.401 | 298.15 | 0.665 | 9.025 | -2.691 |
P.W.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 32 | 770 | 512 | -95.17471 | 18.712 | 298.15 | 1.15 | 9.364 | -2.792 |
Met.G.V.F | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,798 | 355 | -92.42388 | 42.44 | 298.15 | 0.415 | 11.721 | -3.495 |
I.A.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 660 | 79 | -73.55167 | 26.598 | 298.15 | 0.58 | 10.969 | -3.27 |
S.T.T.t | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 27 | 897 | 206 | -89.73776 | 65.579 | 298.15 | 0.52 | 8.972 | -2.675 |
G.Q.Y.Y | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 1,509 | 967 | -111.5656 | 12.411 | 298.15 | 1.221 | 10.421 | -3.107 |
T.Mew.P.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 69 | 36 | 940 | 348 | -107.64971 | 26.638 | 298.15 | 0.58 | 9.632 | -2.872 |
p.A.MeL.P | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1C | 4 | 60 | 28 | 1,179 | 89 | -87.28655 | 15.482 | 298.15 | 0.557 | 13.039 | -3.888 |
T.S.Q.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 26 | 376 | 191 | -84.93193 | 40.7 | 298.15 | 0.73 | 6.414 | -1.912 |
Q.F.MeW.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 43 | 3,286 | 1,046 | -127.88623 | 16.394 | 298.15 | 0.866 | 13.435 | -4.006 |
N.N.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 1,385 | 671 | -100.02891 | 26.276 | 298.15 | 0.778 | 11.11 | -3.312 |
A.T.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 27 | 980 | 89 | -86.03013 | 17.96 | 298.15 | 0.411 | 12.007 | -3.58 |
G.V.G.W | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 54 | 29 | 328 | 126 | -86.60455 | 29.262 | 298.15 | 0.683 | 9.092 | -2.711 |
F.Q.C.C | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 655 | 461 | -98.18231 | 14.17 | 298.15 | 0.433 | 6.711 | -2.001 |
s.C.S.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 57 | 32 | 739 | 714 | -97.97604 | 8.945 | 298.15 | 1.195 | 8.802 | -2.624 |
A.Meq.W.MeN | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 71 | 38 | 3,715 | 1,593 | -115.42481 | 13.681 | 298.15 | 0.615 | 12.404 | -3.698 |
W.MeY.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 3,688 | 1,695 | -115.06537 | 8.19 | 298.15 | 0.992 | 13.673 | -4.077 |
s.N.W.MeF | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 72 | 40 | 1,745 | 1,021 | -118.38114 | 12.71 | 298.15 | 0.898 | 10.665 | -3.18 |
I.MeY.Men.N | 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](Cc2ccc(O)cc2)N(C)C1=O | 4 | 74 | 38 | 3,674 | 1,247 | -118.09185 | 15.583 | 298.15 | 0.591 | 13.317 | -3.97 |
q.Q.MeL.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 80 | 41 | 839 | 278 | -124.93524 | 41.725 | 298.15 | 0.573 | 10.201 | -3.041 |
Q.T.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 28 | 612 | 249 | -89.36206 | 19.003 | 298.15 | 0.443 | 9.149 | -2.728 |
s.L.F.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,389 | 537 | -96.48711 | 25.632 | 298.15 | 0.614 | 10.972 | -3.271 |
Mes.L.Mes.Q | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 64 | 31 | 3,221 | 681 | -100.76469 | 40.022 | 298.15 | 0.615 | 11.6 | -3.459 |
F.Meq.Q.W | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 81 | 44 | 893 | 521 | -130.32007 | 19.476 | 298.15 | 0.696 | 9.142 | -2.726 |
A.Mew.MeY.T | C[C@@H]1NC(=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 | 4 | 75 | 40 | 2,686 | 679 | -119.13432 | 15.472 | 298.15 | 0.36 | 12.641 | -3.769 |
N.Met.C.Mec | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 56 | 29 | 2,715 | 814 | -93.69069 | 12.397 | 298.15 | 0.72 | 12.955 | -3.862 |
A.L.Y.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 36 | 2,628 | 699 | -107.32809 | 9.069 | 298.15 | 0.536 | 13.704 | -4.086 |
I.W.Q.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 42 | 1,026 | 602 | -123.82393 | 22.212 | 298.15 | 0.468 | 10.296 | -3.07 |
W.F.Men.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 80 | 42 | 3,038 | 939 | -123.81576 | 33.84 | 298.15 | 0.546 | 12.752 | -3.802 |
P.G.N.w | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 33 | 264 | 258 | -98.42377 | 6.707 | 298.15 | 0.925 | 8.468 | -2.525 |
i.MeA.T.p | CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C1=O | 4 | 60 | 28 | 1,847 | 281 | -89.19821 | 46.31 | 298.15 | 0.374 | 11.383 | -3.394 |
Mec.I.MeQ.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 74 | 37 | 8,713 | 3,270 | -114.84398 | 4.582 | 298.15 | 0.863 | 15.243 | -4.545 |
Y.I.A.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC1=O | 4 | 64 | 32 | 3,258 | 967 | -98.84932 | 16.584 | 298.15 | 0.786 | 13.889 | -4.141 |
Mei.I.Q.MeQ | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 78 | 36 | 4,814 | 1,188 | -114.96458 | 59.656 | 298.15 | 0.458 | 12.209 | -3.64 |
y.N.G.MeG | CN1CC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC1=O | 4 | 52 | 29 | 442 | 189 | -89.43144 | 23.917 | 298.15 | 0.606 | 8.07 | -2.406 |
MeL.G.V.V | CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 61 | 27 | 2,851 | 203 | -86.13924 | 34.466 | 298.15 | 0.277 | 13.011 | -3.879 |
G.T.S.n | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 25 | 299 | 166 | -81.76241 | 45.967 | 298.15 | 0.804 | 6.421 | -1.914 |
MeL.F.i.n | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 75 | 36 | 4,322 | 1,051 | -110.68728 | 28.196 | 298.15 | 0.799 | 13.937 | -4.155 |
L.I.c.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 60 | 28 | 3,464 | 1,565 | -89.46615 | 7.091 | 298.15 | 0.943 | 14.044 | -4.187 |
T.P.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 1,026 | 177 | -88.18703 | 16.75 | 298.15 | 0.624 | 11.379 | -3.393 |
T.V.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 63 | 30 | 2,335 | 612 | -96.70378 | 47.918 | 298.15 | 0.533 | 12.263 | -3.656 |
F.C.MeC.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 4,198 | 1,601 | -98.01536 | 5.271 | 298.15 | 0.662 | 14.112 | -4.207 |
W.W.W.Q | NC(=O)CC[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 | 89 | 51 | 803 | 797 | -144.69669 | 12.592 | 298.15 | 1.208 | 8.166 | -2.435 |
S.l.V.s | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 57 | 27 | 1,620 | 425 | -87.94026 | 30.9 | 298.15 | 0.453 | 11.225 | -3.347 |
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