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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.Mew.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]1Cc1c[nH]c2ccccc12 | 4 | 88 | 49 | 2,293 | 1,605 | -140.11841 | 9.964 | 298.15 | 0.944 | 11.302 | -3.37 |
P.W.MeN.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 37 | 1,523 | 421 | -111.0942 | 28.774 | 298.15 | 0.619 | 11.161 | -3.328 |
T.L.Y.MeG | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 32 | 3,590 | 981 | -99.67072 | 11.318 | 298.15 | 0.593 | 14.067 | -4.194 |
I.MeI.F.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 78 | 37 | 4,983 | 1,569 | -113.85405 | 26.646 | 298.15 | 0.622 | 13.36 | -3.983 |
G.Mel.T.S | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 4 | 54 | 26 | 1,670 | 294 | -84.76636 | 17.284 | 298.15 | 0.414 | 12.148 | -3.622 |
i.T.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 2,646 | 760 | -94.27526 | 23.58 | 298.15 | 0.627 | 12.088 | -3.604 |
T.N.q.q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 33 | 244 | 126 | -106.52851 | 74.943 | 298.15 | 0.427 | 4.187 | -1.248 |
Q.Mey.Mey.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 82 | 44 | 1,738 | 670 | -133.89931 | 43.832 | 298.15 | 0.77 | 10.17 | -3.032 |
Mew.MeV.F.MeC | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 80 | 41 | 5,590 | 910 | -120.5678 | 19.612 | 298.15 | 0.536 | 14.81 | -4.416 |
Met.I.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 4 | 62 | 28 | 1,961 | 214 | -90.20208 | 47.706 | 298.15 | 0.346 | 12.667 | -3.777 |
P.f.L.S | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,544 | 452 | -97.74942 | 15.303 | 298.15 | 0.669 | 11.472 | -3.42 |
Mef.F.MeS.MeA | C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 70 | 36 | 2,490 | 168 | -107.30642 | 21.547 | 298.15 | 0.296 | 14.345 | -4.277 |
MeS.S.G.MeQ | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]1CCC(N)=O | 4 | 52 | 27 | 656 | 180 | -88.08975 | 42.272 | 298.15 | 0.615 | 8.137 | -2.426 |
P.MeF.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 31 | 1,197 | 48 | -93.68971 | 19.642 | 298.15 | 0.504 | 12.981 | -3.87 |
L.F.G.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,406 | 403 | -104.16014 | 17.562 | 298.15 | 0.709 | 12.505 | -3.728 |
W.W.N.MeA | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 75 | 42 | 1,366 | 870 | -122.06195 | 23.892 | 298.15 | 0.7 | 9.554 | -2.849 |
N.A.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 1,038 | 160 | -88.46063 | 48.912 | 298.15 | 0.636 | 10.098 | -3.011 |
W.F.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 87 | 47 | 1,810 | 1,027 | -133.62376 | 21.893 | 298.15 | 0.65 | 10.935 | -3.26 |
MeT.Q.MeT.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 71 | 36 | 2,296 | 396 | -112.49011 | 40.351 | 298.15 | 0.297 | 12.202 | -3.638 |
N.MeL.T.Mev | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 69 | 32 | 3,962 | 296 | -103.03631 | 26.975 | 298.15 | 0.381 | 13.725 | -4.092 |
P.T.MeN.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 69 | 37 | 692 | 177 | -111.99606 | 21.185 | 298.15 | 0.651 | 9.631 | -2.871 |
C.Y.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 32 | 1,383 | 435 | -97.84165 | 12.141 | 298.15 | 0.534 | 10.744 | -3.203 |
MeI.P.S.P | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 61 | 29 | 1,260 | 156 | -91.35601 | 21.635 | 298.15 | 0.618 | 11.506 | -3.43 |
C.n.L.G | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 51 | 26 | 1,329 | 414 | -83.21469 | 7.352 | 298.15 | 0.901 | 12.07 | -3.599 |
V.MeA.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 2,231 | 372 | -98.77472 | 24.121 | 298.15 | 0.184 | 12.458 | -3.714 |
Q.T.N.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 31 | 601 | 232 | -100.11149 | 40.424 | 298.15 | 0.372 | 7.412 | -2.21 |
MeF.P.w.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 83 | 42 | 3,217 | 405 | -122.65418 | 41.305 | 298.15 | 0.608 | 13.048 | -3.89 |
N.I.S.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,473 | 917 | -106.16141 | 29.768 | 298.15 | 0.826 | 9.747 | -2.906 |
Y.C.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 2,224 | 683 | -95.68334 | 11.892 | 298.15 | 0.606 | 12.656 | -3.773 |
P.MeY.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 1,840 | 244 | -97.76055 | 6.134 | 298.15 | 0.627 | 13.27 | -3.956 |
A.T.Y.f | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 35 | 921 | 258 | -105.06444 | 19.648 | 298.15 | 0.435 | 10.917 | -3.255 |
I.i.Met.p | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 69 | 31 | 2,474 | 484 | -98.6936 | 33.596 | 298.15 | 0.456 | 12.878 | -3.84 |
F.Y.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 42 | 1,938 | 674 | -122.21593 | 12.456 | 298.15 | 0.803 | 13.298 | -3.965 |
N.G.A.Y | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 29 | 205 | 83 | -89.43162 | 64.258 | 298.15 | 0.433 | 5.889 | -1.756 |
P.C.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 4 | 65 | 33 | 2,125 | 592 | -101.00939 | 42.515 | 298.15 | 0.737 | 11.375 | -3.391 |
Q.MeW.P.F | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 78 | 42 | 1,901 | 922 | -122.81202 | 4.655 | 298.15 | 0.883 | 12.609 | -3.759 |
Q.i.Y.T | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 3,375 | 1,379 | -112.50389 | 9.162 | 298.15 | 0.74 | 12.601 | -3.757 |
Mev.W.P.L | 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)C1=O | 4 | 76 | 37 | 4,523 | 602 | -110.92812 | 12.929 | 298.15 | 0.566 | 14.956 | -4.459 |
Y.A.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 29 | 214 | 34 | -88.26434 | 56.681 | 298.15 | 0.452 | 8.722 | -2.6 |
A.Mev.MeF.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 4 | 71 | 33 | 4,028 | 300 | -101.02926 | 18.312 | 298.15 | 0.424 | 15.188 | -4.528 |
S.Mey.MeC.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 60 | 32 | 1,710 | 634 | -100.63751 | 8.238 | 298.15 | 0.706 | 11.453 | -3.415 |
Mev.N.Mev.N | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 66 | 32 | 1,901 | 70 | -102.30085 | 79.253 | 298.15 | 0.197 | 11.836 | -3.529 |
Mey.MeW.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 79 | 42 | 3,441 | 1,062 | -126.36643 | 27.731 | 298.15 | 0.693 | 12.718 | -3.792 |
MeW.Mec.V.W | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 4,205 | 1,654 | -125.14862 | 16.108 | 298.15 | 0.63 | 13.896 | -4.143 |
N.P.C.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 32 | 221 | 134 | -97.1011 | 55.72 | 298.15 | 0.75 | 5.051 | -1.506 |
Q.T.L.S | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 30 | 1,143 | 490 | -97.60145 | 38.265 | 298.15 | 0.474 | 9.966 | -2.971 |
Q.F.F.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 39 | 361 | 218 | -116.24311 | 34.459 | 298.15 | 0.621 | 6.952 | -2.073 |
MeV.w.I.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 44 | 5,056 | 2,066 | -128.23687 | 11.24 | 298.15 | 0.633 | 14.927 | -4.451 |
S.V.T.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 24 | 340 | 66 | -78.43619 | 82.394 | 298.15 | 0.247 | 7.441 | -2.219 |
Meq.MeW.W.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 82 | 45 | 854 | 392 | -132.45831 | 81.848 | 298.15 | 0.497 | 6.428 | -1.916 |
G.T.Men.Mes | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 52 | 27 | 1,031 | 169 | -88.09132 | 66.167 | 298.15 | 0.52 | 9.11 | -2.716 |
P.G.Mey.l | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 1,841 | 400 | -97.76169 | 14.681 | 298.15 | 0.663 | 13.128 | -3.914 |
Q.S.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 394 | 189 | -102.98849 | 25.034 | 298.15 | 0.47 | 7.884 | -2.351 |
V.G.S.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 48 | 24 | 294 | 61 | -76.5265 | 49.614 | 298.15 | 0.694 | 8.083 | -2.41 |
T.G.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 27 | 1,215 | 366 | -87.2 | 20.357 | 298.15 | 0.681 | 11.291 | -3.366 |
C.P.MeY.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 68 | 34 | 4,311 | 1,016 | -104.17907 | 9.396 | 298.15 | 0.75 | 14.213 | -4.238 |
N.S.G.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 43 | 24 | 59 | 59 | -78.5923 | 32.535 | 298.15 | 0.574 | 4.154 | -1.239 |
MeC.N.MeS.f | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1CO | 4 | 62 | 33 | 2,138 | 451 | -102.16524 | 30.333 | 298.15 | 0.954 | 11.305 | -3.371 |
MeG.W.Men.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 4 | 67 | 35 | 2,707 | 560 | -105.76664 | 17.622 | 298.15 | 0.459 | 13.216 | -3.94 |
L.L.P.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 31 | 5,217 | 1,569 | -97.8002 | 58.561 | 298.15 | 0.549 | 13.074 | -3.898 |
N.V.S.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 48 | 25 | 416 | 131 | -80.86414 | 45.86 | 298.15 | 0.443 | 7.398 | -2.206 |
Mew.Mey.Y.s | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 83 | 46 | 1,921 | 889 | -134.92526 | 29.612 | 298.15 | 0.865 | 11.057 | -3.297 |
I.q.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 3,736 | 2,013 | -99.04938 | 6.798 | 298.15 | 0.693 | 12.598 | -3.756 |
S.Mes.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 60 | 28 | 1,887 | 577 | -91.09838 | 56.668 | 298.15 | 0.594 | 10.583 | -3.155 |
Q.T.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 28 | 284 | 157 | -92.16315 | 69.143 | 298.15 | 0.575 | 4.842 | -1.444 |
Y.S.Y.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 60 | 34 | 630 | 351 | -102.799 | 19.016 | 298.15 | 0.747 | 8.521 | -2.541 |
a.C.W.a | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC1=O | 4 | 55 | 30 | 857 | 436 | -89.85063 | 27.791 | 298.15 | 1.019 | 10.324 | -3.078 |
W.MeW.Y.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 91 | 49 | 4,326 | 1,169 | -140.86936 | 29.68 | 298.15 | 0.72 | 13.332 | -3.975 |
V.V.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 36 | 1,857 | 462 | -108.77506 | 55.916 | 298.15 | 0.347 | 12.575 | -3.749 |
T.W.c.c | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 33 | 1,636 | 1,279 | -100.32672 | 8.656 | 298.15 | 1.103 | 10.74 | -3.202 |
T.Q.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 33 | 986 | 377 | -103.00296 | 22.74 | 298.15 | 0.835 | 10.315 | -3.075 |
Met.MeF.MeL.Q | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 79 | 38 | 3,577 | 558 | -117.92054 | 49.134 | 298.15 | 0.37 | 12.598 | -3.756 |
T.Met.Q.w | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 72 | 38 | 2,943 | 1,624 | -117.06694 | 16.988 | 298.15 | 0.828 | 11.233 | -3.349 |
F.I.a.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 4 | 70 | 36 | 2,259 | 556 | -107.33004 | 15.486 | 298.15 | 0.565 | 13.158 | -3.923 |
Q.T.N.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 35 | 638 | 345 | -108.5864 | 44.292 | 298.15 | 0.751 | 7.691 | -2.293 |
A.G.W.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 58 | 32 | 761 | 494 | -96.26453 | 17.962 | 298.15 | 1.346 | 10.106 | -3.013 |
Mei.V.MeT.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 76 | 36 | 4,286 | 557 | -112.33927 | 14.209 | 298.15 | 0.382 | 14.509 | -4.326 |
S.f.S.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 59 | 31 | 1,488 | 302 | -97.38727 | 41.572 | 298.15 | 0.765 | 9.933 | -2.961 |
F.MeI.MeQ.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 84 | 39 | 7,747 | 884 | -120.18067 | 17.372 | 298.15 | 0.609 | 15.411 | -4.595 |
G.p.A.W | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 55 | 30 | 114 | 69 | -88.76267 | 13.701 | 298.15 | 0.478 | 7.736 | -2.306 |
F.S.F.W | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 75 | 42 | 863 | 550 | -120.44309 | 18.64 | 298.15 | 1.079 | 9.703 | -2.893 |
V.P.T.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 33 | 1,918 | 411 | -101.83044 | 12.013 | 298.15 | 0.587 | 12.48 | -3.721 |
S.F.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 31 | 823 | 343 | -95.484 | 18.159 | 298.15 | 0.874 | 9.876 | -2.945 |
N.S.W.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 35 | 177 | 175 | -105.6574 | 43.502 | 298.15 | 0.946 | 4.825 | -1.439 |
P.P.W.MeW | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 43 | 1,089 | 721 | -123.05054 | 17.853 | 298.15 | 1.29 | 9.927 | -2.96 |
W.A.N.Q | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 36 | 481 | 314 | -109.09738 | 23.484 | 298.15 | 0.739 | 7.536 | -2.247 |
Meq.Y.MeV.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 82 | 39 | 9,649 | 1,518 | -121.09417 | 0.324 | 298.15 | 0.369 | 13.995 | -4.172 |
c.i.A.Mes | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 2,274 | 685 | -83.94439 | 17.013 | 298.15 | 0.421 | 11.986 | -3.574 |
V.p.V.C | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 1,563 | 277 | -85.21511 | 15.268 | 298.15 | 0.36 | 11.251 | -3.355 |
T.P.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 34 | 1,814 | 716 | -104.99557 | 13.187 | 298.15 | 0.696 | 12.194 | -3.636 |
y.Y.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 39 | 4,789 | 2,013 | -117.81933 | 13.174 | 298.15 | 1.183 | 14.679 | -4.377 |
G.q.F.F | NC(=O)CC[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 35 | 782 | 418 | -103.40956 | 18.006 | 298.15 | 1.07 | 9.745 | -2.906 |
l.MeL.L.l | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 79 | 33 | 10,465 | 2,026 | -105.14499 | 47.031 | 298.15 | 0.674 | 14.898 | -4.442 |
Q.MeS.t.MeV | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 64 | 31 | 2,385 | 465 | -100.76485 | 49.911 | 298.15 | 0.495 | 11.361 | -3.387 |
T.I.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 33 | 2,202 | 788 | -102.91744 | 14.163 | 298.15 | 0.841 | 13.011 | -3.879 |
L.Y.A.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 33 | 3,911 | 479 | -101.93963 | 14.164 | 298.15 | 0.386 | 14.176 | -4.227 |
S.N.F.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 37 | 1,557 | 1,044 | -111.55011 | 16.33 | 298.15 | 1.256 | 10.562 | -3.149 |
Mey.V.MeY.N | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 41 | 4,040 | 816 | -124.23228 | 17.404 | 298.15 | 0.495 | 13.645 | -4.068 |
G.S.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 51 | 26 | 815 | 287 | -84.03129 | 28.051 | 298.15 | 0.77 | 9.472 | -2.824 |
Meq.Mec.Mey.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 69 | 36 | 2,019 | 697 | -112.5704 | 37.187 | 298.15 | 0.353 | 10.707 | -3.192 |
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