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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
T.Y.T.G.p | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)CNC1=O | 5 | 70 | 37 | 1,894 | 1,066 | -115.56978 | 22.045 | 298.15 | 0.756 | 10.997 | -3.279 |
L.G.A.MeC.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)CNC1=O | 5 | 67 | 33 | 1,688 | 554 | -105.5555 | 38.812 | 298.15 | 0.628 | 11.259 | -3.357 |
S.Men.Y.V.n | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 79 | 42 | 294 | 36 | -131.8446 | 34.662 | 298.15 | 0.431 | 10.169 | -3.032 |
V.A.I.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 37 | 3,825 | 1,394 | -114.7786 | 8.137 | 298.15 | 0.592 | 13.097 | -3.905 |
Mew.Mec.G.MeY.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 82 | 44 | 4,629 | 1,361 | -131.15327 | 17.406 | 298.15 | 0.885 | 13.994 | -4.172 |
T.N.G.S.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 36 | 175 | 63 | -112.66241 | 42.376 | 298.15 | 0.216 | 5.988 | -1.785 |
w.t.L.Men.MeQ | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 94 | 48 | 4,343 | 2,437 | -148.17118 | 62.877 | 298.15 | 0.405 | 12.257 | -3.654 |
MeL.N.MeS.A.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 5 | 82 | 38 | 4,280 | 775 | -122.20311 | 19.352 | 298.15 | 0.4 | 14.315 | -4.268 |
p.c.G.p.G | O=C1NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](CS)C(=O)NCC(=O)N2CCC[C@H]12 | 5 | 53 | 28 | 278 | 277 | -87.5388 | 13.094 | 298.15 | 0.69 | 6.351 | -1.894 |
T.F.Q.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 45 | 1,488 | 514 | -137.05618 | 15.606 | 298.15 | 0.606 | 11.456 | -3.416 |
L.C.Met.MeS.Q | CC(C)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)N(C)C(=O)[C@H](CS)NC1=O | 5 | 78 | 38 | 1,590 | 719 | -123.18304 | 42.795 | 298.15 | 0.393 | 10.562 | -3.149 |
L.A.G.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 69 | 33 | 2,780 | 947 | -105.47438 | 15.203 | 298.15 | 0.619 | 13.532 | -4.035 |
V.I.Mef.Mew.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 109 | 55 | 8,293 | 2,176 | -161.79335 | 11.3 | 298.15 | 0.741 | 14.5 | -4.323 |
L.W.V.MeY.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 106 | 54 | 6,436 | 2,344 | -158.63434 | 15.247 | 298.15 | 0.799 | 15.797 | -4.71 |
Y.s.Mel.s.MeQ | CC(C)C[C@@H]1C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N1C | 5 | 85 | 43 | 1,743 | 797 | -135.73521 | 51.851 | 298.15 | 0.325 | 11.119 | -3.315 |
P.W.N.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 43 | 1,415 | 759 | -130.34814 | 24.753 | 298.15 | 0.828 | 9.913 | -2.956 |
A.V.S.P.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 58 | 29 | 585 | 107 | -92.53309 | 71.115 | 298.15 | 0.525 | 8.178 | -2.438 |
V.L.Y.A.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 44 | 3,097 | 1,536 | -133.74487 | 11.302 | 298.15 | 0.869 | 13.554 | -4.041 |
I.A.Q.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 85 | 41 | 2,528 | 726 | -126.6989 | 51.527 | 298.15 | 0.42 | 11.497 | -3.428 |
W.MeC.L.Mev.Men | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 93 | 46 | 5,604 | 2,369 | -140.85088 | 20.256 | 298.15 | 0.695 | 13.923 | -4.151 |
P.C.C.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 41 | 2,198 | 1,574 | -123.9241 | 9.478 | 298.15 | 0.834 | 11.839 | -3.53 |
T.W.L.MeG.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O | 5 | 87 | 45 | 1,338 | 472 | -134.23503 | 57.478 | 298.15 | 0.37 | 11.847 | -3.532 |
L.Y.Q.A.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 48 | 3,217 | 2,095 | -143.90747 | 13.999 | 298.15 | 0.622 | 12.382 | -3.692 |
L.W.MeT.c.c | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 42 | 5,198 | 3,112 | -129.00227 | 14.005 | 298.15 | 0.829 | 12.727 | -3.795 |
Mev.F.Y.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 100 | 51 | 6,169 | 2,964 | -151.80076 | 14.813 | 298.15 | 0.629 | 14.443 | -4.306 |
Meq.P.l.Q.n | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 42 | 2,491 | 1,057 | -133.29752 | 19.377 | 298.15 | 0.677 | 12.078 | -3.601 |
W.V.I.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 41 | 2,926 | 1,585 | -125.75314 | 6.999 | 298.15 | 0.57 | 12.569 | -3.748 |
G.C.MeQ.C.G | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 5 | 56 | 30 | 1,248 | 794 | -96.12977 | 19.817 | 298.15 | 0.951 | 9.948 | -2.966 |
F.G.Q.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 68 | 37 | 205 | 142 | -114.19546 | 24.16 | 298.15 | 0.498 | 5.868 | -1.75 |
MeS.Mel.G.s.V | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 70 | 33 | 2,682 | 323 | -107.11287 | 42.413 | 298.15 | 0.522 | 13.336 | -3.976 |
I.P.Y.Mew.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 91 | 47 | 4,459 | 1,619 | -139.56805 | 33.85 | 298.15 | 0.922 | 13.702 | -4.085 |
L.A.L.C.MeN | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 76 | 36 | 2,813 | 708 | -115.0587 | 28.651 | 298.15 | 0.401 | 13.414 | -3.999 |
Mes.t.MeC.Mev.Mes | CC(C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 75 | 36 | 3,489 | 520 | -117.58412 | 17.741 | 298.15 | 0.382 | 14.016 | -4.179 |
Y.I.P.W.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 97 | 49 | 4,567 | 2,961 | -145.90053 | 18.624 | 298.15 | 0.706 | 13.352 | -3.981 |
A.V.I.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 66 | 31 | 1,282 | 256 | -97.97204 | 33.586 | 298.15 | 0.375 | 11.65 | -3.473 |
Mef.MeW.Y.C.MeS | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1ccccc1 | 5 | 96 | 52 | 2,219 | 773 | -153.27765 | 20.147 | 298.15 | 0.594 | 11.86 | -3.536 |
F.V.Mef.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 41 | 1,907 | 578 | -122.42342 | 61.832 | 298.15 | 0.244 | 12.272 | -3.659 |
Mev.Mev.Mev.L.W | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 46 | 7,318 | 760 | -140.60405 | 14.727 | 298.15 | 0.324 | 16.467 | -4.91 |
F.S.MeG.Q.P | CN1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C1=O | 5 | 72 | 38 | 477 | 174 | -117.0889 | 39.987 | 298.15 | 0.555 | 7.237 | -2.158 |
Mey.MeN.Mey.MeQ.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 96 | 51 | 3,813 | 1,612 | -157.12997 | 29.15 | 298.15 | 0.557 | 12.535 | -3.737 |
V.Y.Mec.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 40 | 4,346 | 2,102 | -125.25452 | 12.656 | 298.15 | 0.861 | 14.213 | -4.238 |
V.MeT.G.Y.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 72 | 37 | 3,312 | 1,264 | -115.75673 | 11.391 | 298.15 | 0.842 | 13.531 | -4.034 |
N.G.Y.Mev.w | CC(C)[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 85 | 46 | 746 | 289 | -137.57458 | 61.67 | 298.15 | 0.3 | 8.849 | -2.638 |
N.S.Y.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O | 5 | 75 | 39 | 2,569 | 1,207 | -122.17128 | 10.222 | 298.15 | 0.814 | 12.478 | -3.72 |
Met.N.C.A.P | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 66 | 34 | 1,498 | 428 | -108.61321 | 23.193 | 298.15 | 0.704 | 11.654 | -3.475 |
N.N.F.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 44 | 1,008 | 451 | -136.52299 | 22.732 | 298.15 | 0.621 | 10.651 | -3.176 |
a.n.A.S.n | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 59 | 32 | 242 | 95 | -103.37464 | 79.66 | 298.15 | 0.303 | 5.83 | -1.738 |
w.L.P.w.A | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 91 | 48 | 3,417 | 2,066 | -140.06956 | 12.444 | 298.15 | 0.876 | 13.118 | -3.911 |
MeF.W.F.G.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 88 | 49 | 1,579 | 762 | -142.04909 | 20.748 | 298.15 | 0.831 | 10.841 | -3.232 |
Y.MeC.A.W.MeC | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 45 | 3,776 | 1,845 | -134.40247 | 3.971 | 298.15 | 0.595 | 13.5 | -4.025 |
L.MeY.Men.P.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 90 | 44 | 3,945 | 901 | -136.10374 | 48.372 | 298.15 | 0.602 | 13.555 | -4.042 |
N.MeG.I.w.Y | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 2,521 | 1,491 | -140.74114 | 34.797 | 298.15 | 0.7 | 11.413 | -3.403 |
Met.MeC.Mes.MeQ.W | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 89 | 46 | 5,281 | 2,744 | -142.64313 | 28.022 | 298.15 | 0.785 | 12.969 | -3.867 |
S.I.T.MeL.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 37 | 3,071 | 1,149 | -120.67665 | 63.695 | 298.15 | 0.257 | 11.853 | -3.534 |
Q.Q.S.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 46 | 1,841 | 859 | -141.83375 | 15.7 | 298.15 | 0.959 | 11.258 | -3.357 |
C.t.i.P.MeF | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 40 | 3,995 | 847 | -123.33712 | 21.944 | 298.15 | 0.653 | 13.607 | -4.057 |
S.W.T.Q.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 43 | 493 | 325 | -132.06647 | 36.499 | 298.15 | 0.846 | 7.021 | -2.093 |
Q.Y.G.MeA.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 38 | 1,126 | 494 | -119.00997 | 46.781 | 298.15 | 0.364 | 9.731 | -2.901 |
Y.P.Mei.S.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 82 | 41 | 1,586 | 388 | -126.32356 | 23.69 | 298.15 | 0.62 | 11.412 | -3.402 |
S.A.Y.F.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 69 | 38 | 981 | 617 | -114.72875 | 29.199 | 298.15 | 0.815 | 9.745 | -2.905 |
A.G.P.Y.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 62 | 33 | 837 | 306 | -101.10331 | 24.534 | 298.15 | 0.449 | 9.92 | -2.958 |
MeY.MeQ.MeY.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 93 | 49 | 2,581 | 1,025 | -150.71281 | 11.066 | 298.15 | 0.856 | 13.19 | -3.933 |
W.P.P.W.MeA | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 89 | 48 | 1,078 | 408 | -139.05991 | 31.946 | 298.15 | 0.792 | 9.286 | -2.769 |
Q.P.P.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 39 | 36 | 23 | -123.53329 | 44.946 | 298.15 | 0.269 | 4.674 | -1.393 |
MeT.MeI.MeI.P.Q | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 92 | 42 | 4,419 | 399 | -133.85212 | 41.233 | 298.15 | 0.31 | 13.951 | -4.159 |
S.N.L.Q.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 35 | 783 | 367 | -112.86918 | 14.747 | 298.15 | 0.611 | 10.213 | -3.045 |
I.Q.Y.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 95 | 45 | 3,923 | 1,025 | -140.27552 | 58.029 | 298.15 | 0.282 | 12.155 | -3.624 |
W.q.P.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 51 | 1,606 | 1,335 | -152.56444 | 11.312 | 298.15 | 1.543 | 10.876 | -3.243 |
y.Q.C.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 88 | 45 | 1,635 | 471 | -140.52313 | 23.877 | 298.15 | 0.64 | 11.384 | -3.394 |
L.c.c.MeG.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)CN(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 61 | 30 | 2,510 | 1,003 | -95.97144 | 25.213 | 298.15 | 0.697 | 11.756 | -3.505 |
Mec.F.L.T.MeN | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 42 | 3,503 | 1,039 | -130.85026 | 29.077 | 298.15 | 0.557 | 13.931 | -4.154 |
V.L.Y.G.A | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 36 | 4,381 | 1,483 | -111.61068 | 7.593 | 298.15 | 0.704 | 14.29 | -4.261 |
Y.G.A.Y.Q | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 42 | 1,290 | 771 | -127.57419 | 12.366 | 298.15 | 0.461 | 9.256 | -2.76 |
Meq.Meq.MeS.MeV.C | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 84 | 41 | 2,391 | 282 | -131.94919 | 28.01 | 298.15 | 0.238 | 12.392 | -3.695 |
N.Y.f.W.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 49 | 2,152 | 1,676 | -142.95853 | 8.476 | 298.15 | 1.15 | 11.509 | -3.431 |
a.G.T.Y.Mey | C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 76 | 41 | 2,005 | 631 | -125.14362 | 13.882 | 298.15 | 0.968 | 13.118 | -3.911 |
N.P.I.L.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 86 | 42 | 2,578 | 975 | -128.85587 | 32.995 | 298.15 | 0.489 | 12.569 | -3.747 |
W.C.P.Q.Mew | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 93 | 51 | 564 | 350 | -149.81084 | 40.551 | 298.15 | 0.865 | 6.873 | -2.049 |
Mef.MeF.F.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 99 | 50 | 6,640 | 2,335 | -147.70803 | 19.428 | 298.15 | 0.777 | 14.45 | -4.308 |
W.G.Y.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 51 | 1,227 | 945 | -150.20467 | 10.72 | 298.15 | 0.986 | 9.925 | -2.959 |
Mew.F.S.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 89 | 48 | 1,301 | 648 | -144.79577 | 19.01 | 298.15 | 0.478 | 10.408 | -3.103 |
n.Q.V.Men.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 75 | 39 | 955 | 363 | -125.7006 | 67.954 | 298.15 | 0.401 | 8.66 | -2.582 |
T.A.P.Q.MeG | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 65 | 33 | 1,803 | 510 | -105.36664 | 31.568 | 298.15 | 0.674 | 10.289 | -3.068 |
F.Mew.G.F.Q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 91 | 50 | 1,356 | 670 | -145.21581 | 11.306 | 298.15 | 0.542 | 11.079 | -3.303 |
N.F.T.F.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 48 | 1,082 | 510 | -141.54121 | 52.707 | 298.15 | 0.605 | 9.435 | -2.813 |
f.F.N.I.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 95 | 47 | 1,904 | 568 | -141.58261 | 65.991 | 298.15 | 0.283 | 12.521 | -3.733 |
L.Q.G.F.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 39 | 891 | 292 | -119.35692 | 27.337 | 298.15 | 0.697 | 10.653 | -3.176 |
MeC.c.s.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 5 | 69 | 34 | 3,641 | 1,617 | -109.61238 | 8.109 | 298.15 | 0.728 | 12.356 | -3.684 |
Mel.n.Mev.V.n | CC(C)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](C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 85 | 40 | 3,087 | 271 | -127.80691 | 73.712 | 298.15 | 0.298 | 11.384 | -3.394 |
F.F.N.MeA.V | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 43 | 2,691 | 850 | -128.92009 | 23.62 | 298.15 | 0.641 | 12.289 | -3.664 |
MeI.y.A.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 45 | 4,330 | 1,198 | -135.99986 | 22.446 | 298.15 | 0.463 | 14.642 | -4.366 |
Men.F.W.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 101 | 55 | 3,594 | 2,028 | -159.29218 | 31.312 | 298.15 | 0.679 | 12.309 | -3.67 |
Men.MeY.F.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 91 | 47 | 5,220 | 2,064 | -142.57201 | 32.71 | 298.15 | 0.77 | 11.803 | -3.519 |
W.L.V.I.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 5 | 92 | 44 | 3,584 | 1,220 | -135.17729 | 40.862 | 298.15 | 0.445 | 13.558 | -4.042 |
W.T.Y.V.MeV | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 94 | 48 | 4,550 | 1,826 | -144.64432 | 30.399 | 298.15 | 0.472 | 13.546 | -4.039 |
T.S.I.N.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 44 | 482 | 129 | -136.24107 | 60.04 | 298.15 | 0.264 | 9.926 | -2.959 |
T.I.F.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 41 | 2,148 | 596 | -126.42704 | 22.88 | 298.15 | 0.397 | 13.426 | -4.003 |
F.T.G.MeF.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 39 | 1,795 | 604 | -116.98842 | 17.923 | 298.15 | 0.425 | 12.351 | -3.683 |
Y.W.T.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 47 | 1,323 | 292 | -140.47255 | 32.199 | 298.15 | 0.534 | 11.101 | -3.31 |
A.Y.MeL.V.T | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 83 | 40 | 5,379 | 1,693 | -125.18002 | 10.295 | 298.15 | 0.46 | 14.833 | -4.422 |
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