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.W.s.Mes.MeF | CN1C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1CO | 5 | 93 | 51 | 2,293 | 859 | -150.9305 | 23.342 | 298.15 | 0.556 | 11.435 | -3.409 |
F.S.Mey.P.q | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 86 | 46 | 2,220 | 1,397 | -139.22038 | 12.106 | 298.15 | 1.058 | 11.254 | -3.355 |
A.I.V.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 34 | 1,736 | 249 | -108.37071 | 34.254 | 298.15 | 0.444 | 12.679 | -3.78 |
n.N.Mey.Q.MeQ | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 89 | 48 | 1,149 | 534 | -150.26918 | 28.721 | 298.15 | 0.222 | 8.964 | -2.673 |
A.T.Q.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 37 | 377 | 119 | -119.21015 | 96.773 | 298.15 | 0.068 | 8.814 | -2.628 |
Y.c.I.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 5 | 81 | 40 | 5,354 | 3,475 | -124.43847 | 14.155 | 298.15 | 0.6 | 12.281 | -3.662 |
C.W.F.C.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 5 | 87 | 49 | 3,183 | 2,826 | -142.9532 | 1.869 | 298.15 | 0.915 | 13.152 | -3.921 |
F.Q.MeQ.i.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 46 | 1,777 | 376 | -142.85988 | 28.967 | 298.15 | 0.491 | 11.66 | -3.477 |
I.W.MeC.T.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 44 | 2,506 | 824 | -135.26046 | 43.91 | 298.15 | 0.266 | 12.353 | -3.683 |
MeW.A.Q.MeW.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 48 | 1,197 | 441 | -141.23797 | 58 | 298.15 | 0.411 | 8.998 | -2.683 |
T.G.N.Q.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 79 | 43 | 684 | 403 | -132.33698 | 24.731 | 298.15 | 0.768 | 9.715 | -2.897 |
I.V.S.W.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 42 | 2,077 | 1,160 | -127.8357 | 36.019 | 298.15 | 0.451 | 11.384 | -3.394 |
T.P.T.L.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 36 | 1,053 | 224 | -114.59905 | 44.605 | 298.15 | 0.52 | 10.407 | -3.103 |
I.N.S.t.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 35 | 2,253 | 899 | -114.50193 | 32.037 | 298.15 | 0.794 | 11.47 | -3.42 |
P.I.N.MeY.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 41 | 3,123 | 824 | -126.59621 | 18.845 | 298.15 | 0.781 | 13.153 | -3.921 |
S.F.Mey.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 83 | 44 | 1,450 | 722 | -133.62341 | 31.507 | 298.15 | 0.587 | 9.889 | -2.948 |
MeT.W.MeT.S.Y | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 90 | 48 | 2,397 | 1,118 | -146.44126 | 14.091 | 298.15 | 0.774 | 12.225 | -3.645 |
Y.Y.MeT.y.p | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 94 | 51 | 1,969 | 880 | -152.60222 | 15.163 | 298.15 | 0.771 | 11.573 | -3.45 |
G.MeS.S.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)CNC1=O | 5 | 68 | 34 | 1,604 | 612 | -110.43411 | 18.053 | 298.15 | 0.396 | 10.573 | -3.152 |
Met.MeT.T.Met.MeG | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)CC(=O)N1C | 5 | 75 | 36 | 3,482 | 812 | -118.40675 | 42.377 | 298.15 | 0.522 | 12.781 | -3.811 |
S.P.T.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 72 | 35 | 3,662 | 1,439 | -111.42423 | 11.68 | 298.15 | 0.936 | 12.906 | -3.848 |
T.Q.N.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 71 | 36 | 670 | 241 | -116.03835 | 27.243 | 298.15 | 0.53 | 10.906 | -3.252 |
I.V.V.Y.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 96 | 48 | 4,664 | 2,258 | -143.74509 | 23.973 | 298.15 | 0.694 | 12.181 | -3.632 |
MeI.C.A.W.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 81 | 42 | 4,888 | 2,400 | -128.18467 | 6.908 | 298.15 | 0.658 | 13.362 | -3.984 |
A.T.P.W.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 40 | 775 | 320 | -122.40235 | 30.58 | 298.15 | 0.473 | 10.409 | -3.103 |
I.T.MeC.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 36 | 1,169 | 275 | -116.85473 | 41.048 | 298.15 | 0.341 | 10.514 | -3.135 |
L.L.Q.C.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 76 | 36 | 2,228 | 735 | -115.06126 | 35.05 | 298.15 | 0.329 | 12.929 | -3.855 |
MeQ.l.l.Q.Q | CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 92 | 44 | 2,126 | 670 | -140.63878 | 56.204 | 298.15 | 0.248 | 12.652 | -3.772 |
f.Mew.W.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 111 | 60 | 3,763 | 1,903 | -171.76458 | 9.447 | 298.15 | 0.763 | 13.929 | -4.153 |
MeA.N.G.MeL.MeS | CC(C)C[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 5 | 70 | 34 | 2,792 | 367 | -109.5346 | 11.154 | 298.15 | 0.34 | 13.872 | -4.136 |
Mev.L.T.Mew.Mew | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 106 | 53 | 6,196 | 1,638 | -157.8056 | 41.291 | 298.15 | 0.393 | 13.196 | -3.934 |
MeQ.Mev.Q.T.C | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 81 | 40 | 2,475 | 898 | -128.79024 | 69.759 | 298.15 | 0.4 | 10.317 | -3.076 |
W.L.G.Q.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 84 | 44 | 396 | 178 | -134.60744 | 28.711 | 298.15 | 0.565 | 8.737 | -2.605 |
W.Y.G.W.S | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 87 | 50 | 1,348 | 1,218 | -145.10233 | 5.947 | 298.15 | 1.156 | 10.86 | -3.238 |
T.Y.Q.Mey.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 52 | 1,898 | 1,021 | -156.0327 | 36.294 | 298.15 | 0.724 | 10.388 | -3.097 |
G.N.Q.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 65 | 35 | 138 | 75 | -112.13794 | 44.581 | 298.15 | 0.288 | 4.754 | -1.417 |
S.Mec.P.P.Q | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 5 | 70 | 36 | 894 | 550 | -113.9326 | 22.128 | 298.15 | 1.054 | 8.714 | -2.598 |
A.G.Mei.T.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 5 | 75 | 34 | 3,934 | 942 | -109.37559 | 31.646 | 298.15 | 0.464 | 13.274 | -3.958 |
S.W.F.Mey.N | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 93 | 52 | 1,941 | 1,271 | -153.35847 | 11.285 | 298.15 | 0.689 | 11.578 | -3.452 |
p.L.p.S.Y | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O | 5 | 79 | 40 | 2,246 | 1,220 | -123.16517 | 14.8 | 298.15 | 0.889 | 11.71 | -3.491 |
G.L.T.Q.G | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 64 | 32 | 1,026 | 413 | -103.20891 | 22.529 | 298.15 | 0.303 | 10.524 | -3.138 |
V.N.Y.T.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 38 | 1,398 | 680 | -119.00698 | 37.463 | 298.15 | 0.715 | 10.961 | -3.268 |
T.W.L.G.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 78 | 40 | 1,320 | 387 | -123.41141 | 41.695 | 298.15 | 0.337 | 11.595 | -3.457 |
p.a.W.Mev.MeY | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 47 | 3,017 | 869 | -139.56847 | 36.746 | 298.15 | 0.583 | 12.842 | -3.829 |
Y.Mei.P.Mei.MeI | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 101 | 46 | 8,914 | 2,499 | -142.26163 | 38.674 | 298.15 | 0.551 | 14.153 | -4.22 |
G.G.Meq.C.C | CN1C(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 5 | 56 | 30 | 1,090 | 649 | -96.13075 | 7.967 | 298.15 | 0.926 | 10.313 | -3.075 |
W.G.P.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 46 | 994 | 750 | -134.63328 | 13.022 | 298.15 | 0.816 | 8.967 | -2.674 |
f.L.MeI.T.N | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 89 | 43 | 4,623 | 1,785 | -133.93184 | 24.917 | 298.15 | 0.415 | 13.754 | -4.101 |
p.MeF.MeY.MeY.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 99 | 52 | 4,451 | 1,071 | -154.85267 | 31.334 | 298.15 | 0.688 | 14.539 | -4.335 |
L.C.Q.P.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 41 | 1,612 | 863 | -125.76748 | 10.243 | 298.15 | 0.623 | 11.185 | -3.335 |
Met.Met.P.Met.T | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 79 | 38 | 3,650 | 737 | -123.73384 | 26.027 | 298.15 | 0.507 | 13.444 | -4.008 |
W.MeQ.Meq.A.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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 85 | 45 | 2,164 | 1,161 | -137.85351 | 22.77 | 298.15 | 0.668 | 11.571 | -3.45 |
Met.Q.P.Q.MeT | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)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 | 82 | 41 | 1,577 | 493 | -131.76506 | 67.296 | 298.15 | 0.337 | 10.298 | -3.07 |
N.Q.N.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 44 | 590 | 169 | -136.5259 | 24.062 | 298.15 | 0.45 | 10.08 | -3.005 |
G.C.T.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 39 | 3,381 | 1,712 | -119.4201 | 7.048 | 298.15 | 0.758 | 13.533 | -4.035 |
C.F.Q.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 41 | 2,791 | 1,295 | -126.77899 | 40.366 | 298.15 | 0.504 | 12.268 | -3.658 |
W.S.G.MeY.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 45 | 2,452 | 1,255 | -135.13906 | 19.444 | 298.15 | 0.774 | 12.16 | -3.626 |
Q.L.W.A.W | CC(C)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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 50 | 3,907 | 2,403 | -147.57164 | 20.658 | 298.15 | 0.651 | 11.859 | -3.536 |
P.a.T.N.Q | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 36 | 272 | 84 | -115.03495 | 37.299 | 298.15 | 0.494 | 7.981 | -2.379 |
Y.MeG.W.S.Y | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 5 | 87 | 49 | 1,658 | 1,122 | -144.60539 | 6.251 | 298.15 | 0.692 | 11.689 | -3.485 |
Mel.T.MeS.Mel.C | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 83 | 38 | 5,117 | 1,543 | -123.02912 | 28.409 | 298.15 | 0.549 | 14.097 | -4.203 |
q.Y.MeN.MeN.S | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CC(N)=O | 5 | 83 | 45 | 2,858 | 1,294 | -141.49903 | 16.128 | 298.15 | 0.913 | 11.445 | -3.412 |
MeL.W.T.MeQ.Y | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 101 | 52 | 5,946 | 3,457 | -157.47186 | 39.212 | 298.15 | 0.594 | 13.302 | -3.966 |
MeF.L.MeQ.G.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 92 | 46 | 6,183 | 1,889 | -138.41277 | 30.485 | 298.15 | 0.483 | 14.234 | -4.244 |
MeN.S.Y.A.P | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 39 | 616 | 211 | -121.16251 | 61.811 | 298.15 | 0.467 | 8.356 | -2.491 |
C.C.Q.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 65 | 33 | 2,177 | 1,372 | -105.63039 | 5.95 | 298.15 | 1.135 | 12.165 | -3.627 |
G.W.C.N.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 67 | 38 | 1,377 | 1,362 | -115.59555 | 8.297 | 298.15 | 1.488 | 9.935 | -2.962 |
P.C.T.F.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 41 | 1,151 | 472 | -126.66478 | 34.548 | 298.15 | 0.494 | 9.506 | -2.834 |
Q.f.Mei.Mei.y | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 102 | 50 | 7,406 | 2,413 | -151.99421 | 28.878 | 298.15 | 0.632 | 14.281 | -4.258 |
Q.V.G.A.a | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 60 | 30 | 949 | 201 | -95.97984 | 72.575 | 298.15 | 0.417 | 9.919 | -2.957 |
S.MeC.V.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 5 | 68 | 33 | 2,714 | 767 | -107.18884 | 31.334 | 298.15 | 0.755 | 11.654 | -3.475 |
G.V.MeN.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 76 | 38 | 2,072 | 363 | -117.19887 | 51.181 | 298.15 | 0.403 | 12.557 | -3.744 |
Mef.Q.W.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 97 | 50 | 3,020 | 1,437 | -148.32197 | 29.374 | 298.15 | 0.529 | 11.575 | -3.451 |
C.P.V.s.MeY | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 76 | 39 | 914 | 243 | -121.07962 | 42.088 | 298.15 | 0.654 | 9.533 | -2.842 |
i.MeY.L.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 92 | 43 | 6,478 | 2,698 | -133.8585 | 31.078 | 298.15 | 0.686 | 13.199 | -3.935 |
P.F.A.F.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 86 | 43 | 2,252 | 588 | -127.74812 | 22.711 | 298.15 | 0.269 | 12.62 | -3.763 |
V.N.P.F.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 46 | 3,087 | 736 | -138.32077 | 17.555 | 298.15 | 0.545 | 13.128 | -3.914 |
S.p.G.MeL.Q | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N1C | 5 | 71 | 35 | 852 | 254 | -111.70253 | 37.23 | 298.15 | 0.48 | 9.517 | -2.837 |
Y.I.I.T.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 89 | 42 | 4,555 | 1,710 | -131.51255 | 36.91 | 298.15 | 0.527 | 12.759 | -3.804 |
W.S.Mey.Mey.Mec | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 97 | 53 | 5,587 | 2,540 | -157.34592 | 10.166 | 298.15 | 0.768 | 13.656 | -4.072 |
l.MeG.MeG.T.C | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)CN(C)C1=O | 5 | 64 | 31 | 1,840 | 366 | -99.96243 | 46.849 | 298.15 | 0.379 | 12.109 | -3.61 |
N.C.V.F.MeQ | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 42 | 1,199 | 321 | -130.108 | 70.234 | 298.15 | 0.357 | 9.363 | -2.792 |
A.w.I.N.Q | CC[C@H](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](CC(N)=O)NC1=O | 5 | 84 | 44 | 989 | 308 | -134.60805 | 45.011 | 298.15 | 0.468 | 9.702 | -2.893 |
S.G.W.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 77 | 43 | 1,482 | 1,093 | -129.70425 | 16.419 | 298.15 | 0.853 | 10.005 | -2.983 |
W.Mei.T.V.Q | 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)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 93 | 46 | 1,758 | 520 | -141.68061 | 61.526 | 298.15 | 0.212 | 11.546 | -3.442 |
G.W.Y.a.V | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 78 | 42 | 2,086 | 1,035 | -124.74533 | 29.918 | 298.15 | 0.62 | 10.943 | -3.263 |
MeA.F.Q.MeT.G | C[C@@H](O)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 74 | 38 | 943 | 276 | -118.09743 | 65.884 | 298.15 | 0.196 | 10.086 | -3.007 |
MeF.S.F.Men.C | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1CC(N)=O | 5 | 82 | 44 | 3,223 | 1,548 | -133.05993 | 15.47 | 298.15 | 0.64 | 12.076 | -3.6 |
G.a.W.s.y | C[C@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 41 | 1,452 | 939 | -122.47294 | 7.739 | 298.15 | 0.748 | 10.784 | -3.215 |
P.Y.t.A.Y | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 43 | 2,016 | 751 | -130.47164 | 15.81 | 298.15 | 0.782 | 12.591 | -3.754 |
Mev.Mev.N.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 89 | 43 | 2,327 | 264 | -133.94333 | 55.361 | 298.15 | 0.372 | 12.499 | -3.727 |
P.w.L.S.F | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 88 | 46 | 3,124 | 1,542 | -136.38752 | 11.406 | 298.15 | 1.017 | 12.959 | -3.864 |
Y.Men.A.Mec.s | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 73 | 39 | 2,373 | 1,020 | -122.24953 | 11.731 | 298.15 | 0.495 | 11.543 | -3.442 |
P.Y.I.Mel.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 90 | 44 | 2,476 | 641 | -136.10385 | 32.008 | 298.15 | 0.398 | 12.614 | -3.761 |
I.I.MeQ.MeQ.W | 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](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 102 | 50 | 3,724 | 1,250 | -153.60456 | 64.19 | 298.15 | 0.341 | 12.257 | -3.654 |
y.Met.MeV.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 103 | 51 | 4,402 | 1,703 | -154.13671 | 40.503 | 298.15 | 0.309 | 12.884 | -3.841 |
n.n.n.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 544 | 242 | -123.7958 | 31.944 | 298.15 | 0.622 | 8.715 | -2.599 |
T.Y.T.MeF.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 52 | 3,041 | 1,565 | -154.0998 | 19.256 | 298.15 | 0.697 | 12.61 | -3.76 |
a.MeN.MeQ.Q.C | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 75 | 39 | 1,858 | 900 | -124.88016 | 30.947 | 298.15 | 0.588 | 10.774 | -3.212 |
G.C.Mev.L.S | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 67 | 32 | 4,547 | 1,472 | -103.1196 | 0.791 | 298.15 | 0.551 | 14.66 | -4.371 |
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