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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
S.c.s.I.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 63 | 32 | 1,492 | 951 | -104.91532 | 23.242 | 298.15 | 0.606 | 9.295 | -2.771 |
Mec.V.MeV.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 92 | 44 | 7,714 | 3,381 | -134.36033 | 20.915 | 298.15 | 0.702 | 14.72 | -4.389 |
T.N.Q.i.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 40 | 926 | 363 | -128.87288 | 40.554 | 298.15 | 0.56 | 10.065 | -3.001 |
N.N.P.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 42 | 1,471 | 551 | -129.01954 | 20.252 | 298.15 | 0.946 | 11.841 | -3.53 |
C.C.Met.L.Y | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 40 | 4,209 | 2,376 | -125.33676 | 19.891 | 298.15 | 0.854 | 12.882 | -3.841 |
MeS.V.Q.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C1=O | 5 | 83 | 40 | 2,386 | 1,130 | -128.70389 | 51.028 | 298.15 | 0.317 | 12.108 | -3.61 |
Q.y.MeA.Mew.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 100 | 51 | 5,150 | 2,121 | -153.40409 | 23.942 | 298.15 | 0.554 | 12.294 | -3.666 |
A.MeT.P.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC1=O | 5 | 74 | 36 | 1,501 | 140 | -114.86664 | 54.079 | 298.15 | 0.519 | 11.808 | -3.521 |
A.MeV.MeA.P.P | CC(C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C | 5 | 70 | 33 | 2,002 | 63 | -103.28856 | 41.285 | 298.15 | 0.509 | 12.889 | -3.843 |
Y.N.T.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 49 | 1,891 | 937 | -147.97245 | 13.891 | 298.15 | 0.552 | 12.388 | -3.693 |
A.Q.W.F.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 53 | 1,467 | 908 | -152.96153 | 15.708 | 298.15 | 0.74 | 9.716 | -2.897 |
C.T.P.C.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 37 | 1,026 | 583 | -113.91788 | 25.419 | 298.15 | 1.011 | 9.666 | -2.882 |
Mei.s.F.L.L | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 91 | 42 | 5,777 | 2,806 | -130.59652 | 48.83 | 298.15 | 0.339 | 14.105 | -4.205 |
a.T.Mey.N.Mew | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 89 | 48 | 1,851 | 732 | -144.80763 | 25.373 | 298.15 | 0.485 | 10.819 | -3.226 |
MeQ.T.F.L.MeT | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 90 | 44 | 4,112 | 1,307 | -137.9989 | 39.599 | 298.15 | 0.332 | 12.779 | -3.81 |
C.Y.Mey.q.N | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 87 | 48 | 691 | 319 | -146.82187 | 14.757 | 298.15 | 1.001 | 11.023 | -3.286 |
A.A.G.F.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 57 | 30 | 769 | 166 | -91.70038 | 35.087 | 298.15 | 0.669 | 10.94 | -3.262 |
MeW.C.MeW.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 5 | 95 | 50 | 4,437 | 2,455 | -148.38538 | 26.627 | 298.15 | 0.898 | 13.012 | -3.879 |
Met.A.C.P.Q | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 69 | 35 | 302 | 64 | -111.78258 | 66.996 | 298.15 | 0.291 | 8.317 | -2.48 |
w.L.Mes.G.S | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CO)N(C)C1=O | 5 | 75 | 39 | 1,553 | 798 | -120.23856 | 31.355 | 298.15 | 0.55 | 10.69 | -3.187 |
P.A.MeC.Y.Q | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 76 | 40 | 909 | 380 | -123.5168 | 29.444 | 298.15 | 0.693 | 9.323 | -2.78 |
C.V.T.Mel.V | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 79 | 36 | 3,893 | 1,446 | -115.79739 | 16.791 | 298.15 | 0.573 | 13.037 | -3.887 |
L.W.N.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 48 | 2,574 | 2,020 | -143.98465 | 13.655 | 298.15 | 0.786 | 11.83 | -3.527 |
n.C.Q.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 40 | 446 | 446 | -128.21446 | 9.401 | 298.15 | 0.827 | 7.47 | -2.227 |
Y.A.W.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 85 | 45 | 4,361 | 2,105 | -133.23474 | 7.045 | 298.15 | 0.927 | 14.217 | -4.239 |
Y.Y.Q.A.F | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 49 | 2,314 | 1,391 | -145.62892 | 5.152 | 298.15 | 0.625 | 12.118 | -3.613 |
W.t.C.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 2,311 | 1,639 | -145.22378 | 30.139 | 298.15 | 0.628 | 11.273 | -3.361 |
Q.Y.S.N.p | NC(=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 42 | 355 | 282 | -130.83223 | 31.699 | 298.15 | 0.791 | 6.309 | -1.881 |
Meq.Y.s.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 44 | 1,333 | 791 | -139.07148 | 21.366 | 298.15 | 0.556 | 9.865 | -2.941 |
V.F.MeY.C.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 42 | 3,711 | 1,190 | -126.58044 | 21.29 | 298.15 | 0.547 | 13.985 | -4.17 |
A.S.MeY.F.MeF | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 88 | 47 | 3,187 | 920 | -139.11868 | 13.472 | 298.15 | 0.472 | 14.233 | -4.244 |
Q.Met.F.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 37 | 730 | 256 | -114.93309 | 75.839 | 298.15 | 0.277 | 8.648 | -2.578 |
S.N.W.Y.W | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 54 | 862 | 745 | -157.93523 | 6.424 | 298.15 | 0.984 | 10.129 | -3.02 |
F.G.P.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 38 | 579 | 426 | -115.17732 | 20.247 | 298.15 | 1.159 | 8.432 | -2.514 |
G.L.F.w.w | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 51 | 2,545 | 1,513 | -146.4638 | 12.606 | 298.15 | 0.465 | 11.413 | -3.403 |
T.F.F.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 48 | 3,556 | 1,319 | -141.37959 | 16.068 | 298.15 | 0.703 | 13.259 | -3.953 |
A.L.F.F.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 43 | 6,416 | 2,764 | -128.75647 | 18.507 | 298.15 | 0.983 | 14.905 | -4.444 |
P.G.N.V.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 67 | 33 | 669 | 83 | -104.46864 | 41.736 | 298.15 | 0.409 | 10.839 | -3.232 |
Met.C.I.t.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 72 | 35 | 1,785 | 797 | -114.42184 | 25.113 | 298.15 | 0.403 | 11.742 | -3.501 |
C.P.i.i.I | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 82 | 37 | 5,637 | 1,778 | -117.04823 | 36.796 | 298.15 | 0.642 | 12.195 | -3.636 |
t.G.Mef.Mef.t | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 81 | 42 | 1,990 | 468 | -127.38688 | 50.904 | 298.15 | 0.306 | 12.049 | -3.592 |
N.P.A.P.Q | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 36 | 29 | 13 | -113.12187 | 96.408 | 298.15 | 0.093 | 2.565 | -0.765 |
P.MeN.MeG.Q.p | CN1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(N)=O)C1=O | 5 | 72 | 37 | 1,335 | 421 | -116.29216 | 14.162 | 298.15 | 0.676 | 10.512 | -3.134 |
N.F.Mes.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 40 | 1,226 | 390 | -125.32951 | 46.414 | 298.15 | 0.375 | 11.301 | -3.369 |
C.MeC.Y.W.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 92 | 48 | 5,271 | 2,013 | -143.90199 | 12.187 | 298.15 | 0.858 | 13.193 | -3.933 |
T.t.A.C.C | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 60 | 31 | 1,433 | 845 | -100.93764 | 23.199 | 298.15 | 0.491 | 9.483 | -2.827 |
Mei.Mei.Mei.V.V | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 98 | 41 | 5,623 | 522 | -130.6356 | 48.415 | 298.15 | 0.241 | 15.243 | -4.545 |
P.s.w.s.P | O=C1N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 74 | 40 | 420 | 417 | -121.38956 | 18.661 | 298.15 | 0.829 | 6.113 | -1.823 |
W.Q.L.w.Meq | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 104 | 55 | 4,164 | 2,615 | -163.56828 | 28.802 | 298.15 | 0.86 | 11.898 | -3.547 |
G.V.Q.F.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 39 | 1,593 | 755 | -120.52638 | 15.396 | 298.15 | 0.776 | 10.892 | -3.247 |
MeT.MeT.Mef.Mev.N | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 90 | 44 | 5,680 | 492 | -137.991 | 61.077 | 298.15 | 0.507 | 14.674 | -4.375 |
S.Mes.V.Q.Y | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 41 | 2,319 | 1,271 | -129.40254 | 36.022 | 298.15 | 0.452 | 11.009 | -3.282 |
V.MeL.MeV.w.MeT | CC(C)C[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 98 | 46 | 4,409 | 1,386 | -141.50542 | 63.125 | 298.15 | 0.289 | 13.483 | -4.02 |
N.N.W.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 51 | 175 | 139 | -153.7368 | 30.424 | 298.15 | 0.658 | 5.945 | -1.773 |
I.MeF.t.MeN.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 97 | 50 | 3,326 | 1,091 | -150.22881 | 20.186 | 298.15 | 0.378 | 13.167 | -3.926 |
Mev.Y.L.MeG.I | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 88 | 41 | 6,990 | 2,650 | -127.44611 | 12.354 | 298.15 | 0.558 | 14.618 | -4.358 |
l.N.S.S.P | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 35 | 1,466 | 896 | -112.59309 | 15.678 | 298.15 | 0.732 | 10.498 | -3.13 |
C.L.V.Mec.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 36 | 5,854 | 3,009 | -114.97127 | 15.614 | 298.15 | 0.787 | 13.2 | -3.936 |
Mew.Y.P.G.A | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 79 | 43 | 2,213 | 747 | -126.89853 | 13.998 | 298.15 | 0.861 | 12.533 | -3.737 |
W.W.V.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O | 5 | 93 | 48 | 2,914 | 1,265 | -141.07927 | 43.356 | 298.15 | 0.387 | 11.845 | -3.532 |
C.i.G.c.Mey | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)NC(=O)CNC1=O | 5 | 72 | 37 | 4,257 | 2,340 | -114.93453 | 9.76 | 298.15 | 0.742 | 13.865 | -4.134 |
Mef.C.V.Mef.s | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 84 | 43 | 2,371 | 890 | -129.73226 | 32.78 | 298.15 | 0.423 | 12.071 | -3.599 |
Y.S.C.A.t | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 67 | 36 | 1,651 | 1,031 | -113.48817 | 13.307 | 298.15 | 0.809 | 11.084 | -3.305 |
MeN.Mei.I.Q.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 89 | 42 | 3,967 | 884 | -133.12794 | 32.634 | 298.15 | 0.412 | 13.606 | -4.057 |
A.n.A.W.Q | 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](CC(N)=O)NC1=O | 5 | 75 | 41 | 1,101 | 575 | -125.10545 | 16.991 | 298.15 | 0.593 | 9.873 | -2.944 |
V.Y.W.A.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 50 | 4,701 | 2,368 | -146.87634 | 14.116 | 298.15 | 0.674 | 13.467 | -4.015 |
A.Mev.Y.Mev.Q | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 86 | 42 | 3,883 | 1,031 | -130.78009 | 29.73 | 298.15 | 0.578 | 13.919 | -4.15 |
T.T.Men.T.l | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 38 | 2,217 | 701 | -124.01327 | 30.186 | 298.15 | 0.345 | 12.698 | -3.786 |
L.V.Mew.F.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 47 | 2,761 | 1,047 | -140.56595 | 26.348 | 298.15 | 0.342 | 12.289 | -3.664 |
G.I.F.MeV.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 39 | 6,734 | 1,685 | -120.19923 | 24.794 | 298.15 | 0.666 | 15.04 | -4.484 |
Met.N.MeS.F.C | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 76 | 40 | 2,417 | 759 | -125.40875 | 11.368 | 298.15 | 0.542 | 13.19 | -3.933 |
A.A.V.G.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 63 | 32 | 1,479 | 378 | -98.03356 | 14.157 | 298.15 | 0.609 | 12.74 | -3.798 |
S.G.Q.Mel.A | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 67 | 33 | 1,316 | 348 | -106.37462 | 47.434 | 298.15 | 0.454 | 10.518 | -3.136 |
V.i.Y.W.Met | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 49 | 4,062 | 1,753 | -147.81454 | 21.013 | 298.15 | 0.554 | 12.856 | -3.833 |
Mew.F.Mei.S.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 99 | 49 | 7,322 | 3,896 | -146.89305 | 19.683 | 298.15 | 0.644 | 14.43 | -4.302 |
N.W.q.L.s | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 85 | 45 | 715 | 325 | -138.67504 | 36.58 | 298.15 | 0.679 | 8.636 | -2.575 |
MeC.N.L.Mei.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 88 | 40 | 6,796 | 1,808 | -127.72538 | 29.206 | 298.15 | 0.612 | 13.427 | -4.003 |
C.F.I.W.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 43 | 3,936 | 2,406 | -127.07315 | 8.136 | 298.15 | 1.03 | 13.524 | -4.032 |
T.i.f.f.Mey | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 97 | 50 | 2,983 | 1,260 | -148.6235 | 33.866 | 298.15 | 0.907 | 12.355 | -3.684 |
V.F.G.I.s | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC1=O | 5 | 73 | 36 | 2,859 | 1,232 | -111.59735 | 26.72 | 298.15 | 0.627 | 12.367 | -3.687 |
MeF.t.MeF.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 46 | 2,919 | 827 | -139.31904 | 35.208 | 298.15 | 0.38 | 12.326 | -3.675 |
A.W.A.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 74 | 38 | 3,661 | 1,612 | -115.35811 | 13.982 | 298.15 | 0.783 | 13.474 | -4.017 |
C.V.V.C.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 65 | 32 | 1,563 | 652 | -103.20295 | 26.961 | 298.15 | 0.629 | 10.661 | -3.179 |
T.T.N.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 71 | 35 | 777 | 88 | -113.6133 | 52.317 | 298.15 | 0.265 | 11.761 | -3.506 |
L.P.S.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 38 | 1,480 | 549 | -121.20225 | 40.105 | 298.15 | 0.388 | 11.842 | -3.531 |
V.V.C.W.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 91 | 48 | 3,275 | 2,056 | -141.15637 | 21.541 | 298.15 | 0.632 | 11.852 | -3.534 |
W.N.Q.G.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 73 | 41 | 513 | 509 | -125.18252 | 11.793 | 298.15 | 0.958 | 7.458 | -2.224 |
w.c.I.MeI.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 100 | 51 | 6,088 | 3,309 | -150.65316 | 15.38 | 298.15 | 0.696 | 13.833 | -4.124 |
I.C.MeT.Q.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 87 | 43 | 4,377 | 1,499 | -134.01062 | 30.872 | 298.15 | 0.619 | 13.577 | -4.048 |
q.MeL.MeA.Q.l | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 88 | 41 | 3,772 | 1,439 | -130.97436 | 78.304 | 298.15 | 0.169 | 13.044 | -3.889 |
A.L.L.MeW.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 40 | 3,774 | 1,200 | -121.61179 | 34.682 | 298.15 | 0.566 | 13.862 | -4.133 |
P.A.G.C.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 56 | 29 | 196 | 79 | -90.70931 | 41.547 | 298.15 | 0.788 | 6.568 | -1.958 |
I.c.c.Mev.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 80 | 38 | 3,268 | 1,038 | -121.46239 | 26.795 | 298.15 | 0.737 | 12.087 | -3.604 |
P.C.V.T.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 65 | 32 | 919 | 241 | -102.1172 | 20.881 | 298.15 | 0.242 | 10.932 | -3.259 |
I.G.i.A.W | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 79 | 39 | 4,220 | 1,813 | -118.44175 | 24.32 | 298.15 | 0.563 | 13.259 | -3.953 |
Q.C.S.V.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 71 | 35 | 1,399 | 473 | -112.78891 | 39.922 | 298.15 | 0.535 | 9.843 | -2.935 |
Mes.N.N.S.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CO | 5 | 77 | 43 | 460 | 248 | -133.23174 | 40.589 | 298.15 | 0.657 | 6.176 | -1.841 |
V.i.G.A.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 73 | 36 | 3,133 | 1,442 | -111.6101 | 15.19 | 298.15 | 0.533 | 13.487 | -4.021 |
G.I.Q.I.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 38 | 1,899 | 570 | -121.46994 | 22.899 | 298.15 | 0.526 | 12.199 | -3.637 |
W.N.f.MeG.MeG | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CC1=O | 5 | 78 | 43 | 1,374 | 665 | -127.16067 | 13.438 | 298.15 | 0.843 | 11.906 | -3.55 |
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