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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mew.T.S.Q.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 91 | 46 | 2,015 | 673 | -142.57055 | 32.409 | 298.15 | 0.502 | 12.52 | -3.733 |
I.G.A.C.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 54 | 27 | 1,717 | 661 | -86.3875 | 15.942 | 298.15 | 0.642 | 11.845 | -3.532 |
I.Q.L.P.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 41 | 1,217 | 276 | -129.972 | 38.45 | 298.15 | 0.411 | 11.907 | -3.55 |
N.T.Mes.MeT.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 73 | 38 | 1,401 | 484 | -124.16554 | 42.578 | 298.15 | 0.537 | 10.435 | -3.111 |
MeL.MeC.V.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 85 | 38 | 8,466 | 2,870 | -121.30229 | 7.309 | 298.15 | 0.721 | 15.113 | -4.506 |
F.C.Mey.A.N | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 43 | 3,213 | 1,666 | -129.90887 | 11.054 | 298.15 | 0.789 | 12.629 | -3.765 |
T.y.G.F.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 41 | 632 | 305 | -123.22277 | 17.104 | 298.15 | 0.418 | 9.847 | -2.936 |
P.G.A.F.Q | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 68 | 36 | 167 | 62 | -109.85813 | 38.09 | 298.15 | 0.371 | 6.72 | -2.004 |
T.I.Y.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 4,754 | 1,885 | -134.64464 | 14.787 | 298.15 | 1.102 | 14.489 | -4.32 |
N.G.W.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 40 | 586 | 406 | -121.66135 | 14.733 | 298.15 | 0.946 | 9.158 | -2.731 |
C.S.A.G.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 5 | 61 | 30 | 2,800 | 913 | -96.78704 | 21.163 | 298.15 | 0.834 | 12.273 | -3.659 |
A.Y.G.S.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 63 | 34 | 334 | 168 | -105.1653 | 24.657 | 298.15 | 0.482 | 7.954 | -2.371 |
L.L.A.T.Q | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 79 | 37 | 3,101 | 1,248 | -119.04545 | 34.483 | 298.15 | 0.448 | 12.462 | -3.715 |
MeF.N.N.a.N | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 41 | 805 | 254 | -127.02692 | 34.134 | 298.15 | 0.403 | 9.23 | -2.752 |
G.N.S.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 49 | 27 | 367 | 194 | -87.3688 | 54.865 | 298.15 | 0.815 | 6.106 | -1.82 |
Y.G.f.F.C | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N1 | 5 | 79 | 44 | 3,363 | 2,359 | -128.79818 | 6.405 | 298.15 | 1.088 | 12.95 | -3.861 |
N.P.Q.W.Y | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 50 | 1,813 | 1,611 | -149.39274 | 8.164 | 298.15 | 1.086 | 9.993 | -2.979 |
MeT.W.A.W.T | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 48 | 1,320 | 590 | -142.87873 | 42.049 | 298.15 | 0.381 | 10.992 | -3.277 |
G.A.Mef.Y.S | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 72 | 39 | 2,161 | 929 | -117.89516 | 17.21 | 298.15 | 0.751 | 11.859 | -3.536 |
I.Q.G.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 46 | 1,708 | 877 | -136.66149 | 17.187 | 298.15 | 0.774 | 11.72 | -3.494 |
MeS.t.L.A.t | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 71 | 34 | 3,472 | 1,112 | -111.17811 | 23.369 | 298.15 | 0.652 | 12.976 | -3.869 |
V.T.N.Y.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 40 | 1,493 | 580 | -126.2354 | 29.949 | 298.15 | 0.215 | 9.804 | -2.923 |
Men.Y.I.V.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 40 | 2,039 | 437 | -124.44476 | 36.893 | 298.15 | 0.321 | 12.594 | -3.755 |
P.s.i.I.Mel | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 85 | 38 | 4,417 | 1,707 | -121.03639 | 80.544 | 298.15 | 0.202 | 12.866 | -3.836 |
a.Y.G.f.p | C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 39 | 864 | 278 | -115.99015 | 23.277 | 298.15 | 0.737 | 9.938 | -2.963 |
Mel.T.T.MeA.s | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CO)C(=O)N1C | 5 | 74 | 35 | 3,146 | 804 | -114.34229 | 18.647 | 298.15 | 0.336 | 12.72 | -3.792 |
G.V.V.A.T | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 63 | 30 | 2,208 | 520 | -96.71255 | 49.375 | 298.15 | 0.361 | 12.179 | -3.631 |
V.MeY.Men.MeA.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 94 | 48 | 7,558 | 1,097 | -146.5707 | 25.747 | 298.15 | 0.565 | 14.639 | -4.365 |
MeW.Y.F.P.MeW | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 109 | 60 | 3,996 | 1,805 | -170.74732 | 8.584 | 298.15 | 0.742 | 13.672 | -4.076 |
N.I.W.G.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 43 | 1,179 | 647 | -131.43723 | 15.518 | 298.15 | 0.846 | 10.902 | -3.25 |
Men.Mew.A.Men.C | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 82 | 44 | 3,230 | 843 | -134.67929 | 40.365 | 298.15 | 0.678 | 11.963 | -3.567 |
Met.W.Mes.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 81 | 41 | 3,492 | 1,261 | -126.57553 | 21.256 | 298.15 | 0.517 | 13.124 | -3.913 |
I.Mes.s.P.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 78 | 38 | 3,633 | 1,812 | -122.09156 | 16.427 | 298.15 | 0.814 | 12.054 | -3.594 |
L.V.S.T.MeT | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 36 | 1,982 | 300 | -117.51444 | 31.077 | 298.15 | 0.445 | 13.091 | -3.903 |
L.L.I.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 40 | 17,285 | 7,883 | -127.47968 | 6.837 | 298.15 | 1.17 | 16.548 | -4.934 |
F.I.W.Y.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 51 | 6,332 | 3,290 | -149.13042 | 14.807 | 298.15 | 0.8 | 14.26 | -4.252 |
P.MeA.G.MeS.Y | C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 69 | 36 | 1,066 | 227 | -111.49423 | 32.336 | 298.15 | 0.433 | 11.07 | -3.301 |
A.I.T.C.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 64 | 31 | 1,771 | 584 | -99.95985 | 32.548 | 298.15 | 0.495 | 11.16 | -3.327 |
T.F.P.Y.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 47 | 2,304 | 1,393 | -142.38804 | 15.776 | 298.15 | 0.529 | 11.286 | -3.365 |
L.Q.P.V.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 40 | 1,667 | 356 | -126.80381 | 3.231 | 298.15 | 0.349 | 12.354 | -3.683 |
F.I.N.T.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 43 | 2,438 | 1,021 | -134.09397 | 34.445 | 298.15 | 0.739 | 11.212 | -3.343 |
V.MeA.t.A.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)N(C)C1=O | 5 | 67 | 32 | 1,944 | 114 | -103.95357 | 38.924 | 298.15 | 0.203 | 12.642 | -3.769 |
L.Mel.Y.n.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 86 | 42 | 6,698 | 3,387 | -130.77741 | 38.689 | 298.15 | 0.482 | 14.402 | -4.294 |
MeS.P.C.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C1=O | 5 | 72 | 36 | 1,246 | 375 | -114.94415 | 37.343 | 298.15 | 0.467 | 9.91 | -2.955 |
F.I.Mec.MeT.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 84 | 41 | 3,859 | 1,689 | -127.59256 | 20.804 | 298.15 | 0.564 | 12.813 | -3.82 |
A.V.Q.F.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 43 | 1,040 | 235 | -128.92322 | 76.798 | 298.15 | 0.119 | 9.835 | -2.932 |
P.Men.C.MeS.MeS | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1CC(N)=O | 5 | 70 | 36 | 1,256 | 299 | -115.83375 | 68.314 | 298.15 | 0.635 | 8.835 | -2.634 |
S.P.N.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 79 | 42 | 531 | 272 | -127.99985 | 52.05 | 298.15 | 0.598 | 7.663 | -2.285 |
L.Y.MeL.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 88 | 41 | 5,833 | 2,355 | -127.44555 | 15.582 | 298.15 | 0.618 | 15.475 | -4.614 |
V.N.P.F.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 40 | 1,351 | 448 | -121.51472 | 23.277 | 298.15 | 0.885 | 11.101 | -3.31 |
Q.L.T.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 39 | 3,462 | 1,462 | -124.36974 | 34.375 | 298.15 | 0.595 | 12.312 | -3.671 |
I.Mec.L.F.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 79 | 38 | 5,959 | 2,950 | -117.11127 | 13.68 | 298.15 | 0.839 | 13.706 | -4.086 |
S.P.W.Mew.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 95 | 50 | 1,448 | 805 | -147.30032 | 38.819 | 298.15 | 0.716 | 10.824 | -3.227 |
MeI.I.A.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 44 | 9,277 | 2,982 | -134.27463 | 26.218 | 298.15 | 0.798 | 14.686 | -4.379 |
Mew.Mew.w.MeC.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 106 | 59 | 1,590 | 639 | -170.28286 | 37.299 | 298.15 | 0.744 | 10.995 | -3.278 |
G.Y.S.L.MeY | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 82 | 43 | 1,910 | 775 | -131.47554 | 14.175 | 298.15 | 0.598 | 12.113 | -3.611 |
Y.G.T.F.W | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 48 | 1,299 | 829 | -140.53053 | 7.332 | 298.15 | 0.737 | 11.22 | -3.345 |
Q.P.I.F.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 42 | 1,764 | 677 | -127.84722 | 8.858 | 298.15 | 0.618 | 11.983 | -3.573 |
T.A.C.Mev.G | CC(C)[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 61 | 30 | 1,323 | 225 | -96.79266 | 23.586 | 298.15 | 0.252 | 10.712 | -3.194 |
S.L.I.L.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 85 | 39 | 4,516 | 1,944 | -125.37478 | 51.77 | 298.15 | 0.319 | 13.472 | -4.017 |
A.Mel.T.C.W | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 5 | 81 | 41 | 2,359 | 1,087 | -125.75952 | 36.008 | 298.15 | 0.656 | 11.695 | -3.487 |
C.Q.Y.T.c | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 74 | 40 | 736 | 473 | -125.50226 | 27.987 | 298.15 | 0.725 | 8.158 | -2.432 |
F.F.Q.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 47 | 1,365 | 508 | -141.75196 | 12.659 | 298.15 | 0.549 | 12.625 | -3.764 |
Y.q.Mew.W.MeC | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 103 | 57 | 1,998 | 1,124 | -166.61989 | 23.871 | 298.15 | 0.728 | 9.858 | -2.939 |
P.Mel.S.Mef.MeF | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 93 | 46 | 4,455 | 1,129 | -138.14078 | 43.554 | 298.15 | 0.489 | 12.427 | -3.705 |
G.G.F.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 5 | 67 | 35 | 1,442 | 756 | -107.69265 | 12.888 | 298.15 | 0.675 | 11.426 | -3.407 |
V.T.A.MeL.F | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 82 | 39 | 3,977 | 793 | -121.10416 | 33.165 | 298.15 | 0.281 | 14.13 | -4.213 |
A.y.MeT.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 84 | 42 | 1,451 | 371 | -131.68013 | 27.617 | 298.15 | 0.291 | 11.003 | -3.28 |
I.G.W.p.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 91 | 48 | 2,703 | 1,641 | -140.06572 | 22.502 | 298.15 | 0.725 | 11.861 | -3.536 |
S.I.P.Mel.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 35 | 4,334 | 1,058 | -111.53337 | 13.98 | 298.15 | 0.532 | 13.501 | -4.025 |
S.A.V.S.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 68 | 35 | 835 | 320 | -109.33067 | 79.637 | 298.15 | 0.318 | 8.944 | -2.667 |
C.Q.Q.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 817 | 299 | -128.05221 | 46.078 | 298.15 | 0.801 | 8.589 | -2.561 |
V.C.N.G.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 62 | 33 | 670 | 280 | -105.71868 | 27.476 | 298.15 | 0.59 | 8.907 | -2.656 |
T.I.F.L.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 41 | 2,677 | 684 | -128.33804 | 57.772 | 298.15 | 0.216 | 12.764 | -3.806 |
F.F.Mef.w.P | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 5 | 101 | 55 | 2,012 | 811 | -155.76929 | 12.566 | 298.15 | 0.694 | 12.185 | -3.633 |
I.Mef.V.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 88 | 41 | 8,867 | 3,794 | -126.61485 | 15.217 | 298.15 | 0.741 | 13.979 | -4.168 |
A.V.Y.S.P | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 37 | 1,296 | 348 | -114.66803 | 15.074 | 298.15 | 0.484 | 11.695 | -3.487 |
C.MeN.Y.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 70 | 38 | 1,323 | 646 | -119.08508 | 19.053 | 298.15 | 0.749 | 10.899 | -3.25 |
A.Men.L.MeG.L | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 5 | 75 | 35 | 5,762 | 1,618 | -111.8091 | 38.182 | 298.15 | 0.693 | 13.852 | -4.13 |
V.T.Mes.q.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 43 | 1,470 | 463 | -135.7412 | 64.966 | 298.15 | 0.28 | 11.454 | -3.415 |
y.t.n.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 47 | 2,345 | 1,181 | -143.39773 | 20.367 | 298.15 | 0.616 | 11.364 | -3.388 |
V.V.A.W.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 42 | 1,787 | 768 | -128.11016 | 88.859 | 298.15 | 0.129 | 11.549 | -3.443 |
V.N.Y.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 41 | 3,151 | 1,876 | -128.50413 | 21.022 | 298.15 | 0.663 | 12.48 | -3.721 |
P.C.W.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 75 | 39 | 2,132 | 1,435 | -117.51446 | 11.776 | 298.15 | 0.812 | 11.333 | -3.379 |
MeG.Mei.Mei.A.L | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N1C | 5 | 83 | 36 | 4,863 | 322 | -114.81111 | 45.695 | 298.15 | 0.277 | 15.114 | -4.506 |
l.C.G.MeC.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 70 | 33 | 3,935 | 2,406 | -105.47131 | 28.883 | 298.15 | 0.816 | 12.26 | -3.655 |
Meq.P.G.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 72 | 37 | 587 | 223 | -118.20124 | 58.514 | 298.15 | 0.688 | 7.735 | -2.306 |
W.P.I.Q.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 94 | 49 | 1,877 | 709 | -145.15343 | 18.715 | 298.15 | 0.882 | 12.024 | -3.585 |
Q.I.A.T.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 71 | 35 | 1,936 | 883 | -112.78851 | 41.168 | 298.15 | 0.572 | 10.957 | -3.267 |
Mev.C.n.S.Y | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 76 | 40 | 3,651 | 1,898 | -125.41793 | 8.408 | 298.15 | 0.821 | 12.911 | -3.849 |
C.T.MeQ.N.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 73 | 39 | 159 | 52 | -125.78794 | 29.487 | 298.15 | 0.241 | 7.598 | -2.265 |
A.T.P.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 68 | 33 | 947 | 194 | -106.10423 | 26.31 | 298.15 | 0.472 | 11.655 | -3.475 |
L.c.L.I.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 87 | 38 | 8,069 | 3,955 | -121.22915 | 40.396 | 298.15 | 0.56 | 14.479 | -4.317 |
Meq.Y.A.S.P | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 76 | 40 | 2,390 | 1,346 | -124.32853 | 18.025 | 298.15 | 1.227 | 10.712 | -3.194 |
Meq.G.MeS.V.S | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 68 | 34 | 2,959 | 776 | -110.435 | 28.44 | 298.15 | 0.943 | 11.705 | -3.49 |
W.C.T.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 41 | 2,937 | 1,814 | -125.83512 | 24.868 | 298.15 | 0.905 | 11.033 | -3.289 |
A.MeW.Q.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 46 | 1,356 | 310 | -140.93938 | 76.539 | 298.15 | 0.226 | 9.993 | -2.98 |
Meq.Met.s.N.C | C[C@H](O)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 73 | 38 | 748 | 243 | -123.34986 | 57.979 | 298.15 | 0.424 | 8.898 | -2.653 |
MeA.G.MeA.A.F | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 63 | 32 | 1,760 | 232 | -98.0328 | 13.973 | 298.15 | 0.408 | 12.786 | -3.812 |
N.Mel.V.p.F | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 86 | 42 | 4,406 | 1,872 | -128.86166 | 56.254 | 298.15 | 0.523 | 13.06 | -3.894 |
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