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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
A.MeC.S.Mev.Y | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 75 | 38 | 3,232 | 805 | -118.9188 | 17.845 | 298.15 | 0.426 | 13.478 | -4.019 |
F.W.Q.V.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 48 | 2,269 | 1,201 | -143.89606 | 27.318 | 298.15 | 0.327 | 10.789 | -3.217 |
Mes.p.Q.Q.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H]1CO | 5 | 73 | 38 | 893 | 615 | -121.43722 | 8.165 | 298.15 | 0.873 | 10.087 | -3.007 |
F.T.y.Q.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 51 | 2,567 | 1,403 | -151.95531 | 17.057 | 298.15 | 0.771 | 11.941 | -3.56 |
I.Q.MeW.MeV.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 44 | 3,727 | 305 | -134.4423 | 26.598 | 298.15 | 0.239 | 13.487 | -4.021 |
C.Q.V.N.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 34 | 1,253 | 674 | -108.88332 | 31.534 | 298.15 | 0.754 | 9.183 | -2.738 |
Meq.T.C.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 84 | 42 | 3,318 | 1,811 | -130.84477 | 31.574 | 298.15 | 0.494 | 12.233 | -3.647 |
L.G.P.MeG.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 71 | 36 | 1,738 | 385 | -110.60357 | 15.287 | 298.15 | 0.605 | 12.759 | -3.804 |
A.A.I.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 74 | 33 | 2,927 | 740 | -105.31335 | 49.418 | 298.15 | 0.379 | 12.526 | -3.735 |
V.V.n.n.Mew | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 87 | 45 | 886 | 192 | -137.7755 | 46.483 | 298.15 | 0.154 | 11.59 | -3.456 |
S.F.F.A.p | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O | 5 | 75 | 40 | 1,515 | 822 | -119.14555 | 18.106 | 298.15 | 0.882 | 10.919 | -3.256 |
T.N.P.F.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 37 | 450 | 189 | -113.92208 | 39.215 | 298.15 | 0.822 | 8.174 | -2.437 |
y.MeY.L.n.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 88 | 46 | 1,869 | 623 | -140.24817 | 46.266 | 298.15 | 0.441 | 10.775 | -3.213 |
N.L.C.N.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 38 | 608 | 415 | -121.71494 | 32.289 | 298.15 | 0.434 | 8.438 | -2.516 |
G.L.T.L.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 39 | 4,616 | 1,741 | -122.0123 | 13.332 | 298.15 | 0.945 | 14.163 | -4.223 |
I.Q.N.V.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 39 | 1,975 | 478 | -125.54202 | 52.235 | 298.15 | 0.456 | 11.775 | -3.511 |
l.V.y.p.V | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 41 | 4,955 | 1,412 | -126.44488 | 46.641 | 298.15 | 0.775 | 12.656 | -3.773 |
T.V.C.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 35 | 1,663 | 443 | -111.61922 | 20.522 | 298.15 | 0.546 | 12.707 | -3.789 |
Y.MeT.Mef.Q.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 100 | 50 | 7,862 | 3,483 | -152.8999 | 39.012 | 298.15 | 0.689 | 13.199 | -3.935 |
I.P.W.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 90 | 44 | 4,561 | 2,300 | -132.25903 | 13.624 | 298.15 | 0.773 | 13.494 | -4.023 |
MeQ.MeL.V.Mew.MeQ | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 105 | 51 | 5,119 | 1,304 | -156.76749 | 33.596 | 298.15 | 0.288 | 14.505 | -4.325 |
I.S.C.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 41 | 2,134 | 1,367 | -124.74019 | 9.812 | 298.15 | 0.839 | 11.785 | -3.514 |
y.MeN.Q.MeN.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 47 | 1,893 | 821 | -146.93528 | 62.404 | 298.15 | 0.254 | 10.539 | -3.142 |
F.V.L.C.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 80 | 39 | 3,465 | 1,336 | -121.18279 | 17.803 | 298.15 | 0.613 | 12.158 | -3.625 |
G.F.N.C.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 40 | 1,041 | 785 | -119.49519 | 10.947 | 298.15 | 0.842 | 9.971 | -2.973 |
L.W.V.N.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 42 | 2,548 | 997 | -128.10857 | 50.972 | 298.15 | 0.378 | 12.274 | -3.659 |
G.A.a.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 65 | 30 | 2,820 | 591 | -95.81297 | 7.263 | 298.15 | 0.544 | 14.089 | -4.201 |
G.G.G.G.W | O=C1CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CN1 | 5 | 52 | 30 | 299 | 298 | -89.93377 | 15.749 | 298.15 | 1.095 | 7.343 | -2.189 |
W.C.P.Mev.MeA | CC(C)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 81 | 41 | 1,987 | 527 | -123.84837 | 12.268 | 298.15 | 0.538 | 12.849 | -3.831 |
Q.S.i.L.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 83 | 40 | 1,202 | 418 | -128.70665 | 54.513 | 298.15 | 0.37 | 11.173 | -3.331 |
MeT.N.N.Q.P | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 76 | 40 | 693 | 269 | -127.85949 | 58.204 | 298.15 | 0.647 | 7.608 | -2.268 |
s.Y.S.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 39 | 2,272 | 1,489 | -123.80477 | 15.07 | 298.15 | 0.676 | 11.975 | -3.57 |
G.I.T.Y.Mew | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 46 | 2,522 | 954 | -138.30835 | 21.653 | 298.15 | 0.666 | 12.078 | -3.601 |
Y.T.MeG.I.T | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 39 | 4,396 | 1,758 | -122.91238 | 16.362 | 298.15 | 0.534 | 13.636 | -4.066 |
C.Met.t.MeI.Met | CC[C@H](C)[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 5 | 81 | 38 | 2,314 | 705 | -123.92511 | 44.036 | 298.15 | 0.378 | 11.958 | -3.565 |
a.i.T.i.f | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 82 | 39 | 6,560 | 2,692 | -121.10107 | 25.804 | 298.15 | 0.674 | 13.67 | -4.076 |
P.p.C.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 69 | 34 | 1,552 | 663 | -106.62198 | 20.749 | 298.15 | 0.808 | 9.965 | -2.971 |
MeF.L.MeY.A.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 97 | 50 | 5,490 | 1,533 | -148.63466 | 12.098 | 298.15 | 0.533 | 15.252 | -4.548 |
Y.N.N.MeY.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 48 | 667 | 224 | -147.63815 | 52.769 | 298.15 | 0.248 | 8.643 | -2.577 |
Men.S.t.y.MeT | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 42 | 2,562 | 1,111 | -133.4673 | 18.108 | 298.15 | 0.543 | 12.73 | -3.795 |
I.Y.N.F.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 45 | 2,272 | 1,294 | -136.24155 | 28.3 | 298.15 | 0.95 | 11.429 | -3.408 |
Mew.Mew.Y.T.y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 110 | 61 | 3,262 | 1,425 | -176.7384 | 7.813 | 298.15 | 0.672 | 13.92 | -4.15 |
T.A.G.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 54 | 27 | 698 | 146 | -87.21136 | 43.917 | 298.15 | 0.327 | 10.291 | -3.068 |
L.L.N.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 46 | 4,759 | 1,802 | -140.77612 | 74.147 | 298.15 | 0.16 | 14.008 | -4.176 |
C.F.F.L.MeV | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 89 | 44 | 6,544 | 2,574 | -132.00188 | 23.92 | 298.15 | 0.766 | 14.147 | -4.218 |
N.MeF.P.L.MeG | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CN(C)C1=O | 5 | 80 | 40 | 2,711 | 567 | -122.51908 | 39.751 | 298.15 | 0.53 | 12.383 | -3.692 |
MeA.t.F.T.N | C[C@H](O)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 39 | 1,236 | 232 | -122.16781 | 51.044 | 298.15 | 0.499 | 11.074 | -3.302 |
S.I.Y.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 37 | 1,472 | 661 | -114.66566 | 24.101 | 298.15 | 0.724 | 10.994 | -3.278 |
N.Y.F.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 88 | 46 | 1,505 | 706 | -138.32322 | 11.281 | 298.15 | 0.598 | 12.288 | -3.664 |
S.W.Q.N.c | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 43 | 271 | 270 | -132.42047 | 35.869 | 298.15 | 1.045 | 5.539 | -1.652 |
G.Y.N.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 70 | 39 | 481 | 412 | -122.33388 | 27.603 | 298.15 | 1.25 | 8.123 | -2.422 |
C.C.Men.V.W | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 42 | 5,941 | 3,771 | -128.26416 | 7.381 | 298.15 | 1.013 | 13.505 | -4.026 |
G.V.Y.Mel.C | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 77 | 38 | 3,574 | 1,614 | -118.02573 | 7.234 | 298.15 | 0.942 | 14.112 | -4.207 |
A.MeG.MeT.V.MeG | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CN(C)C(=O)[C@H](C)NC(=O)CN(C)C1=O | 5 | 63 | 30 | 2,039 | 152 | -96.71332 | 31.831 | 298.15 | 0.4 | 13.01 | -3.879 |
S.Men.F.w.W | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 5 | 96 | 54 | 1,012 | 608 | -157.02792 | 9.628 | 298.15 | 0.691 | 9.721 | -2.898 |
Mei.Mes.N.Y.Mes | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 85 | 43 | 3,636 | 1,086 | -135.72525 | 6.762 | 298.15 | 0.305 | 13.413 | -3.999 |
G.C.Mey.A.G | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)CNC(=O)CNC1=O | 5 | 59 | 32 | 1,807 | 705 | -99.0206 | 14.163 | 298.15 | 0.749 | 10.751 | -3.205 |
T.G.W.Y.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 73 | 41 | 1,596 | 1,116 | -122.47258 | 18.535 | 298.15 | 1.001 | 10.263 | -3.06 |
N.A.MeS.y.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 3,631 | 1,163 | -122.17277 | 27.562 | 298.15 | 0.866 | 12.22 | -3.643 |
Y.MeG.L.s.Q | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 78 | 40 | 1,904 | 855 | -125.34397 | 31.526 | 298.15 | 0.488 | 10.473 | -3.123 |
W.T.S.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 39 | 584 | 403 | -121.21767 | 17.896 | 298.15 | 0.658 | 7.806 | -2.327 |
V.C.S.W.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 39 | 1,972 | 1,232 | -119.50097 | 12.025 | 298.15 | 0.79 | 11.217 | -3.344 |
MeQ.l.MeQ.W.T | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 97 | 49 | 4,104 | 2,121 | -151.33621 | 32.274 | 298.15 | 0.552 | 12.386 | -3.693 |
T.P.Y.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 40 | 1,605 | 718 | -124.24758 | 11.474 | 298.15 | 0.789 | 11.707 | -3.491 |
P.Mel.Mel.L.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 94 | 42 | 10,667 | 2,214 | -132.96193 | 44.532 | 298.15 | 0.561 | 15.577 | -4.644 |
C.Y.G.F.W | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 83 | 47 | 2,180 | 1,753 | -136.54089 | 7.04 | 298.15 | 1.166 | 11.931 | -3.557 |
A.Met.V.P.Mef | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 39 | 3,129 | 155 | -120.09591 | 40.139 | 298.15 | 0.316 | 13.923 | -4.151 |
F.P.P.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 39 | 708 | 187 | -119.99046 | 31.952 | 298.15 | 0.531 | 9.554 | -2.848 |
W.w.n.w.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 57 | 1,065 | 662 | -164.77381 | 11.045 | 298.15 | 1.03 | 10.011 | -2.985 |
F.S.W.S.a | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 42 | 1,278 | 818 | -125.628 | 11.222 | 298.15 | 0.733 | 10.361 | -3.089 |
F.F.N.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 47 | 1,932 | 704 | -141.7502 | 19.799 | 298.15 | 0.59 | 12.311 | -3.67 |
T.N.T.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 59 | 31 | 716 | 197 | -100.94264 | 60.004 | 298.15 | 0.462 | 9.475 | -2.825 |
MeQ.W.I.V.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 102 | 51 | 3,868 | 1,135 | -152.49668 | 76.354 | 298.15 | 0.225 | 12.848 | -3.831 |
MeQ.L.G.C.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 77 | 38 | 2,671 | 1,027 | -121.55211 | 43.621 | 298.15 | 0.547 | 11.289 | -3.366 |
N.I.i.Mew.Meq | 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](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 99 | 49 | 3,305 | 1,336 | -150.43274 | 58.117 | 298.15 | 0.352 | 13.565 | -4.044 |
W.L.L.P.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 45 | 4,782 | 2,514 | -136.43451 | 71.687 | 298.15 | 0.282 | 13.833 | -4.124 |
MeG.MeI.T.V.p | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)CC(=O)N1C | 5 | 76 | 35 | 2,034 | 230 | -111.53969 | 37.19 | 298.15 | 0.138 | 12.917 | -3.851 |
L.T.Q.G.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 35 | 1,005 | 402 | -111.70167 | 47.885 | 298.15 | 0.509 | 9.715 | -2.896 |
MeS.F.MeA.Mef.MeF | C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 93 | 48 | 5,437 | 706 | -141.3714 | 6.011 | 298.15 | 0.403 | 15.096 | -4.501 |
Y.n.S.V.N | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 41 | 1,565 | 979 | -128.66832 | 13.815 | 298.15 | 0.464 | 10.581 | -3.155 |
S.MeL.Met.s.S | CC(C)C[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 72 | 35 | 3,016 | 1,148 | -115.2308 | 25.087 | 298.15 | 0.266 | 12.04 | -3.59 |
MeL.MeI.T.L.W | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 5 | 101 | 47 | 8,022 | 2,349 | -144.67966 | 42.024 | 298.15 | 0.364 | 14.533 | -4.333 |
MeG.C.Mes.N.q | CN1CC(=O)N[C@@H](CS)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C1=O | 5 | 66 | 35 | 1,877 | 1,129 | -112.94627 | 10.881 | 298.15 | 0.811 | 11.255 | -3.356 |
S.Q.A.P.P | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 66 | 34 | 166 | 66 | -107.5297 | 42.56 | 298.15 | 0.443 | 5.365 | -1.6 |
MeY.L.Mev.C.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 80 | 39 | 2,838 | 871 | -121.19399 | 33.406 | 298.15 | 0.525 | 13.392 | -3.993 |
S.C.C.MeG.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N(C)CC(=O)N1C | 5 | 62 | 31 | 2,722 | 821 | -100.03318 | 16.949 | 298.15 | 0.577 | 13.022 | -3.883 |
I.F.MeW.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 99 | 49 | 3,961 | 1,651 | -146.90031 | 56.531 | 298.15 | 0.463 | 12.645 | -3.77 |
V.q.a.MeV.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 76 | 36 | 2,428 | 517 | -113.968 | 34.098 | 298.15 | 0.377 | 12.934 | -3.856 |
l.l.MeQ.Q.Mel | CC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 97 | 44 | 2,670 | 523 | -140.47692 | 44.977 | 298.15 | 0.283 | 13.224 | -3.943 |
A.Mes.V.MeN.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 3,162 | 538 | -115.87379 | 29.396 | 298.15 | 0.307 | 13.757 | -4.102 |
s.s.s.A.F | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 63 | 34 | 925 | 509 | -107.05792 | 34.015 | 298.15 | 0.84 | 8.516 | -2.539 |
I.G.N.W.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 78 | 42 | 891 | 377 | -128.26803 | 22.514 | 298.15 | 0.576 | 9.254 | -2.759 |
L.A.MeF.Mei.l | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 93 | 42 | 6,019 | 859 | -129.70272 | 20.853 | 298.15 | 0.403 | 16.346 | -4.874 |
N.Mei.V.Y.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 97 | 50 | 3,302 | 1,381 | -150.24262 | 50.348 | 298.15 | 0.238 | 12.14 | -3.62 |
f.A.I.T.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 38 | 5,289 | 1,222 | -118.01589 | 12.655 | 298.15 | 0.759 | 14.868 | -4.433 |
N.MeI.P.Y.G | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 78 | 40 | 2,140 | 918 | -123.42561 | 35.538 | 298.15 | 0.517 | 10.899 | -3.25 |
P.G.V.Mec.T | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 65 | 32 | 1,728 | 416 | -102.11629 | 43.917 | 298.15 | 0.517 | 10.363 | -3.09 |
A.Y.T.S.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 39 | 1,392 | 827 | -123.07402 | 39.556 | 298.15 | 0.606 | 9.251 | -2.758 |
Q.A.V.W.Mey | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 48 | 1,454 | 763 | -143.91011 | 66.616 | 298.15 | 0.251 | 9.963 | -2.971 |
S.G.l.l.N | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 70 | 34 | 3,030 | 1,172 | -109.53829 | 7.723 | 298.15 | 0.583 | 13.854 | -4.13 |
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