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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
y.I.W.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 43 | 4,065 | 2,157 | -127.73112 | 36.005 | 298.15 | 0.57 | 13.375 | -3.988 |
W.Q.S.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 66 | 36 | 729 | 720 | -108.82218 | 6.253 | 298.15 | 0.972 | 8.765 | -2.613 |
MeN.P.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 61 | 30 | 2,028 | 413 | -94.87218 | 25.863 | 298.15 | 0.856 | 11.867 | -3.538 |
I.P.Q.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 74 | 38 | 602 | 254 | -114.25449 | 15.65 | 298.15 | 0.76 | 10.595 | -3.159 |
t.t.P.Y | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 63 | 33 | 1,208 | 517 | -102.73009 | 24.65 | 298.15 | 0.662 | 10.093 | -3.009 |
F.P.A.C | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 29 | 389 | 131 | -87.43245 | 23.354 | 298.15 | 0.577 | 8.384 | -2.5 |
L.Q.Q.C | CC(C)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 | 64 | 32 | 1,383 | 856 | -102.3788 | 13.97 | 298.15 | 0.786 | 10.91 | -3.253 |
C.V.W.P | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 34 | 810 | 307 | -101.50961 | 27.368 | 298.15 | 0.697 | 9.274 | -2.765 |
G.w.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 61 | 32 | 611 | 299 | -95.09497 | 11.825 | 298.15 | 0.329 | 9.708 | -2.894 |
A.P.F.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 34 | 507 | 128 | -99.07543 | 40.229 | 298.15 | 0.768 | 9.319 | -2.779 |
P.P.W.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 42 | 491 | 486 | -119.8825 | 6.6 | 298.15 | 0.945 | 8.568 | -2.555 |
Mel.a.S.F | CC(C)C[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 63 | 31 | 1,951 | 223 | -95.58711 | 38.061 | 298.15 | 0.471 | 12.666 | -3.776 |
Y.S.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 2,227 | 785 | -101.82641 | 9.774 | 298.15 | 0.865 | 11.379 | -3.393 |
Q.Q.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 36 | 858 | 328 | -110.85702 | 45.518 | 298.15 | 0.61 | 8.849 | -2.638 |
W.MeN.W.a | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 42 | 1,731 | 834 | -122.06418 | 9.548 | 298.15 | 0.849 | 11.873 | -3.54 |
T.Mes.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,656 | 445 | -97.59864 | 35.92 | 298.15 | 0.358 | 11.554 | -3.445 |
S.C.Q.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 35 | 447 | 442 | -106.74202 | 29.767 | 298.15 | 0.849 | 5.254 | -1.567 |
Mel.Y.MeQ.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 82 | 39 | 9,615 | 2,977 | -121.10201 | 16.003 | 298.15 | 0.801 | 14.269 | -4.254 |
Mey.MeF.Mes.P | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 4 | 75 | 39 | 3,166 | 586 | -116.70603 | 10.502 | 298.15 | 0.572 | 13.615 | -4.059 |
L.w.F.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 38 | 2,213 | 759 | -110.99562 | 13.814 | 298.15 | 0.626 | 13.353 | -3.981 |
N.G.V.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 27 | 213 | 83 | -86.46378 | 86.499 | 298.15 | 0.266 | 5.546 | -1.654 |
F.T.P.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 39 | 1,285 | 701 | -114.05055 | 12.08 | 298.15 | 1.07 | 11.343 | -3.382 |
C.G.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 57 | 29 | 1,119 | 327 | -88.4385 | 12.397 | 298.15 | 0.567 | 11.787 | -3.514 |
W.F.P.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 38 | 407 | 308 | -110.8795 | 12.952 | 298.15 | 0.701 | 7.787 | -2.322 |
F.Mev.MeS.w | CC(C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 77 | 40 | 3,348 | 888 | -118.22093 | 24.971 | 298.15 | 0.475 | 13.262 | -3.954 |
Mev.Mef.MeY.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 85 | 41 | 5,094 | 597 | -123.1538 | 48.01 | 298.15 | 0.294 | 13.956 | -4.161 |
F.Mef.c.A | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 1,901 | 675 | -100.15884 | 16.841 | 298.15 | 0.658 | 11.787 | -3.514 |
C.W.L.MeN | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 71 | 37 | 2,855 | 1,604 | -112.17741 | 16.463 | 298.15 | 0.68 | 12 | -3.578 |
P.G.MeF.MeF | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 67 | 35 | 848 | 142 | -102.23803 | 40.228 | 298.15 | 0.598 | 10.931 | -3.259 |
Mew.Mew.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 92 | 51 | 4,836 | 1,812 | -145.4346 | 28.499 | 298.15 | 0.976 | 12.312 | -3.671 |
F.p.p.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]12 | 4 | 62 | 32 | 110 | 74 | -94.83329 | 21.879 | 298.15 | 0.76 | 6.942 | -2.07 |
MeY.Met.V.n | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 71 | 36 | 3,520 | 799 | -112.49891 | 55.009 | 298.15 | 0.386 | 12.974 | -3.868 |
c.Mes.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 60 | 32 | 1,761 | 719 | -100.64502 | 18.248 | 298.15 | 0.635 | 11.632 | -3.468 |
P.s.C.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N[C@H]1CS | 4 | 56 | 30 | 454 | 293 | -91.4928 | 21.943 | 298.15 | 1.098 | 8.071 | -2.406 |
Q.W.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 75 | 41 | 203 | 203 | -125.09642 | 24.41 | 298.15 | 0.85 | 5.65 | -1.685 |
S.N.A.Mey | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 59 | 32 | 1,905 | 675 | -99.82666 | 19.801 | 298.15 | 0.521 | 10.344 | -3.084 |
V.I.A.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 69 | 34 | 2,899 | 730 | -102.4394 | 17.649 | 298.15 | 0.688 | 13.481 | -4.019 |
MeW.Y.N.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 83 | 47 | 2,336 | 1,464 | -137.36176 | 11.135 | 298.15 | 1.182 | 11.882 | -3.543 |
W.W.c.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 80 | 46 | 1,747 | 1,474 | -131.44933 | 8.815 | 298.15 | 1.471 | 11.133 | -3.319 |
T.MeW.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 81 | 42 | 3,404 | 1,242 | -125.46879 | 43.954 | 298.15 | 0.779 | 12.339 | -3.679 |
L.I.Men.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 74 | 33 | 7,315 | 2,221 | -105.29955 | 15.493 | 298.15 | 0.593 | 14.489 | -4.32 |
Mes.P.L.Y | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 34 | 3,324 | 1,413 | -104.99048 | 7.489 | 298.15 | 0.817 | 13.62 | -4.061 |
Q.A.Y.W | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 909 | 616 | -118.39976 | 27.407 | 298.15 | 0.675 | 8.39 | -2.502 |
Men.Mef.Y.MeW | CN1C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 88 | 48 | 4,791 | 1,244 | -139.61704 | 5.485 | 298.15 | 0.586 | 15.291 | -4.559 |
T.F.G.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 29 | 209 | 68 | -88.25299 | 58.566 | 298.15 | 0.532 | 6.404 | -1.909 |
Y.W.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 84 | 45 | 3,017 | 1,582 | -129.95888 | 11.012 | 298.15 | 0.963 | 13.348 | -3.98 |
MeW.c.MeW.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 45 | 3,466 | 2,109 | -131.64153 | 6.029 | 298.15 | 0.923 | 12.229 | -3.646 |
T.P.A.W | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 33 | 989 | 369 | -99.16393 | 27.561 | 298.15 | 1.044 | 10.423 | -3.108 |
MeG.MeG.N.Met | C[C@H](O)[C@@H]1C(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 51 | 26 | 951 | 39 | -84.03922 | 77.845 | 298.15 | 0.301 | 10.058 | -2.999 |
C.p.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 64 | 32 | 2,223 | 894 | -96.93299 | 9.148 | 298.15 | 0.649 | 12.433 | -3.707 |
Mec.Mec.V.s | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 55 | 27 | 1,895 | 425 | -87.19155 | 53.268 | 298.15 | 0.644 | 10.836 | -3.231 |
N.P.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 827 | 452 | -89.4405 | 10.996 | 298.15 | 0.9 | 9.584 | -2.858 |
N.L.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 72 | 35 | 5,308 | 1,590 | -107.52212 | 4.405 | 298.15 | 0.706 | 15.386 | -4.587 |
Y.MeT.Q.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 75 | 40 | 2,083 | 997 | -121.0547 | 13.174 | 298.15 | 0.384 | 11.54 | -3.441 |
MeC.S.V.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 1,303 | 395 | -84.84411 | 29.238 | 298.15 | 0.599 | 10.841 | -3.232 |
F.A.C.Mey | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 65 | 35 | 2,375 | 704 | -104.23777 | 7.066 | 298.15 | 0.737 | 13.359 | -3.983 |
A.P.MeG.Meq | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 27 | 598 | 48 | -85.2968 | 55.277 | 298.15 | 0.491 | 9.295 | -2.771 |
t.i.t.N | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 61 | 30 | 1,999 | 605 | -97.60168 | 45.287 | 298.15 | 0.693 | 11.263 | -3.358 |
Mef.Men.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 36 | 3,149 | 496 | -109.6769 | 27.142 | 298.15 | 0.487 | 12.947 | -3.86 |
G.I.MeC.C | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 4 | 51 | 25 | 2,293 | 534 | -79.96169 | 6.728 | 298.15 | 0.6 | 12.613 | -3.761 |
W.i.P.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 81 | 43 | 1,421 | 874 | -124.06336 | 20.827 | 298.15 | 0.61 | 9.525 | -2.84 |
L.F.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 38 | 2,572 | 648 | -112.75087 | 30.954 | 298.15 | 0.605 | 13.561 | -4.043 |
V.W.G.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 31 | 593 | 273 | -93.83436 | 25.983 | 298.15 | 0.622 | 9.126 | -2.721 |
C.W.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 35 | 1,938 | 996 | -104.6767 | 17.633 | 298.15 | 0.891 | 10.797 | -3.219 |
T.P.V.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 1,175 | 208 | -88.19291 | 19.974 | 298.15 | 0.518 | 11.666 | -3.478 |
C.T.S.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 59 | 31 | 1,502 | 451 | -96.56859 | 26.989 | 298.15 | 0.707 | 10.713 | -3.194 |
P.T.Q.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 29 | 993 | 571 | -92.60948 | 20.131 | 298.15 | 1.195 | 9.373 | -2.795 |
Q.I.Y.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 40 | 2,683 | 1,192 | -120.15519 | 16.376 | 298.15 | 0.476 | 11.327 | -3.377 |
MeF.P.V.T | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 1,912 | 215 | -100.91746 | 51.695 | 298.15 | 0.621 | 12.302 | -3.668 |
MeY.Q.F.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 78 | 42 | 2,384 | 1,551 | -126.64963 | 19.773 | 298.15 | 0.95 | 10.268 | -3.061 |
MeV.Met.L.W | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 38 | 5,009 | 1,267 | -116.00405 | 13.508 | 298.15 | 0.607 | 14.628 | -4.361 |
S.G.MeQ.N | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 52 | 28 | 310 | 158 | -90.52468 | 30.65 | 298.15 | 0.816 | 7.268 | -2.167 |
A.Mec.Y.MeA | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 58 | 30 | 1,641 | 162 | -92.51716 | 19.293 | 298.15 | 0.465 | 13.403 | -3.996 |
G.N.G.Men | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 45 | 25 | 169 | 78 | -80.12454 | 57.215 | 298.15 | 0.411 | 4.671 | -1.393 |
L.N.P.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 717 | 214 | -92.52883 | 27.825 | 298.15 | 0.654 | 9.098 | -2.713 |
T.V.I.S | 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](CO)NC1=O | 4 | 60 | 28 | 973 | 115 | -91.1046 | 67.6 | 298.15 | 0.383 | 10.881 | -3.244 |
W.V.C.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 35 | 1,704 | 1,121 | -105.84417 | 14.569 | 298.15 | 0.826 | 10.958 | -3.267 |
MeN.N.Mev.Q | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 67 | 34 | 1,995 | 470 | -108.79285 | 40.544 | 298.15 | 0.411 | 11.237 | -3.35 |
N.F.p.V | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 1,707 | 538 | -100.18289 | 13.427 | 298.15 | 0.694 | 11.251 | -3.354 |
i.P.N.I | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 31 | 4,002 | 1,162 | -97.95923 | 7.608 | 298.15 | 0.845 | 13.191 | -3.933 |
I.T.c.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 27 | 2,003 | 579 | -87.19634 | 8.764 | 298.15 | 0.643 | 12.84 | -3.828 |
MeF.MeF.L.Men | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 82 | 41 | 5,524 | 517 | -122.40602 | 36.417 | 298.15 | 0.498 | 14.653 | -4.369 |
V.L.q.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 66 | 32 | 1,359 | 497 | -102.30216 | 73.129 | 298.15 | 0.322 | 10.431 | -3.11 |
S.V.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 27 | 898 | 214 | -87.93468 | 31.406 | 298.15 | 0.467 | 10.685 | -3.186 |
Q.f.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 78 | 37 | 4,260 | 1,159 | -113.85667 | 26.462 | 298.15 | 0.599 | 13.85 | -4.129 |
N.I.C.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 61 | 30 | 3,188 | 1,088 | -96.77807 | 15.706 | 298.15 | 0.682 | 12.193 | -3.635 |
n.A.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 61 | 32 | 1,732 | 452 | -98.93679 | 17.805 | 298.15 | 0.581 | 12.316 | -3.672 |
s.W.Y.MeY | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 80 | 45 | 1,637 | 815 | -131.7638 | 10.151 | 298.15 | 1.082 | 12.303 | -3.668 |
Y.T.L.T | 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@@H](C)O)NC1=O | 4 | 68 | 34 | 1,793 | 539 | -106.90878 | 13.804 | 298.15 | 0.577 | 12.747 | -3.801 |
C.N.G.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 53 | 30 | 547 | 421 | -92.67725 | 28.909 | 298.15 | 1.037 | 7.319 | -2.182 |
Y.W.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 42 | 1,879 | 1,307 | -124.73009 | 26.706 | 298.15 | 1.008 | 10.365 | -3.09 |
C.Mel.MeA.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 68 | 30 | 4,301 | 271 | -95.71734 | 19.333 | 298.15 | 0.529 | 15.215 | -4.536 |
Mey.T.t.MeG | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CN(C)C1=O | 4 | 62 | 32 | 2,634 | 544 | -100.56881 | 19.984 | 298.15 | 0.389 | 13.154 | -3.922 |
Meq.Y.Mel.MeL | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 85 | 40 | 8,759 | 2,490 | -124.26764 | 37.852 | 298.15 | 0.782 | 13.775 | -4.107 |
G.N.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 28 | 64 | 64 | -88.62564 | 86.076 | 298.15 | 0.282 | 1.243 | -0.371 |
N.C.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 50 | 28 | 596 | 591 | -89.78603 | 15.789 | 298.15 | 1.205 | 7.705 | -2.297 |
S.Q.C.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 33 | 471 | 366 | -103.07806 | 37.248 | 298.15 | 0.604 | 5.361 | -1.598 |
Y.Y.f.W | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 86 | 49 | 1,876 | 1,069 | -139.42577 | 5.5 | 298.15 | 1.13 | 12.746 | -3.8 |
I.C.W.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 78 | 42 | 1,852 | 1,189 | -121.98091 | 17.628 | 298.15 | 1.047 | 11.086 | -3.305 |
G.A.P.S | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 42 | 22 | 63 | 22 | -70.19224 | 79.981 | 298.15 | 0.237 | 3.421 | -1.02 |
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