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.P.Q.W.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 87 | 44 | 4,328 | 2,033 | -133.43104 | 18.995 | 298.15 | 0.993 | 12.756 | -3.803 |
F.Mel.Men.S.C | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 81 | 41 | 2,569 | 887 | -127.67314 | 22.665 | 298.15 | 0.45 | 12.378 | -3.69 |
G.MeC.q.L.q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 74 | 37 | 1,224 | 623 | -118.39228 | 43.502 | 298.15 | 0.545 | 10.026 | -2.989 |
W.F.Mec.G.C | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]1CS | 5 | 76 | 42 | 1,767 | 1,292 | -123.98798 | 6.781 | 298.15 | 0.81 | 10.243 | -3.054 |
G.y.C.I.Mei | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 80 | 39 | 3,847 | 1,863 | -121.18752 | 9.519 | 298.15 | 0.596 | 13.548 | -4.039 |
F.Y.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 41 | 2,757 | 1,227 | -124.23223 | 24.337 | 298.15 | 0.692 | 11.172 | -3.331 |
L.Y.S.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 44 | 2,006 | 1,175 | -134.72004 | 16.851 | 298.15 | 0.648 | 11.301 | -3.369 |
Q.f.C.Mey.Q | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 89 | 48 | 698 | 255 | -145.91321 | 33.816 | 298.15 | 1.018 | 9.126 | -2.721 |
A.F.C.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 84 | 44 | 4,320 | 2,725 | -130.24416 | 7.477 | 298.15 | 0.934 | 13.658 | -4.072 |
C.Q.P.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 36 | 673 | 418 | -114.21016 | 14.771 | 298.15 | 0.51 | 7.694 | -2.294 |
I.Y.MeG.l.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 40 | 4,038 | 1,397 | -123.27092 | 13.732 | 298.15 | 0.836 | 14.121 | -4.21 |
S.P.S.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 5 | 68 | 37 | 629 | 511 | -115.64047 | 13.079 | 298.15 | 0.797 | 8.09 | -2.412 |
N.C.Y.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 44 | 578 | 494 | -137.51553 | 8.718 | 298.15 | 0.634 | 8.349 | -2.489 |
T.N.N.T.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 34 | 700 | 331 | -110.60334 | 40.859 | 298.15 | 0.636 | 8.275 | -2.467 |
N.Mel.V.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 78 | 36 | 4,671 | 1,307 | -114.97645 | 49.307 | 298.15 | 0.384 | 12.404 | -3.698 |
N.F.w.Mew.P | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 99 | 55 | 1,584 | 1,033 | -158.28685 | 17.239 | 298.15 | 1.155 | 10.92 | -3.256 |
G.I.q.F.P | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 77 | 39 | 990 | 415 | -119.35759 | 21.333 | 298.15 | 0.572 | 10.615 | -3.165 |
S.Q.C.W.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 43 | 149 | 149 | -132.41499 | 28.797 | 298.15 | 0.517 | 4.208 | -1.255 |
C.L.Y.Mes.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 41 | 2,575 | 1,402 | -128.58561 | 32.195 | 298.15 | 0.868 | 10.981 | -3.274 |
Mev.Mey.N.T.n | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 85 | 44 | 2,507 | 551 | -138.16638 | 56.361 | 298.15 | 0.372 | 11.568 | -3.449 |
T.F.V.S.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 68 | 35 | 547 | 131 | -109.33286 | 55.953 | 298.15 | 0.38 | 10.026 | -2.989 |
P.Y.C.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 41 | 396 | 293 | -125.67284 | 24.362 | 298.15 | 0.452 | 5.698 | -1.699 |
G.F.p.Q.a | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 68 | 36 | 984 | 539 | -109.85728 | 23.975 | 298.15 | 0.979 | 9.678 | -2.886 |
W.Y.MeI.Men.Meq | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 104 | 54 | 4,844 | 2,293 | -163.06312 | 47.928 | 298.15 | 0.359 | 12.406 | -3.699 |
MeG.C.Q.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CN(C)C1=O | 5 | 59 | 31 | 1,779 | 1,020 | -99.30088 | 25.849 | 298.15 | 1.05 | 10.572 | -3.152 |
MeW.Q.F.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 104 | 55 | 4,915 | 2,622 | -161.96018 | 21.343 | 298.15 | 0.763 | 13.907 | -4.146 |
Y.Q.F.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 46 | 2,148 | 1,051 | -140.23242 | 31.455 | 298.15 | 0.411 | 10.845 | -3.233 |
F.f.Y.L.f | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 100 | 53 | 4,144 | 2,260 | -153.11516 | 20.153 | 298.15 | 0.59 | 12.432 | -3.707 |
F.Y.F.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 100 | 53 | 3,051 | 1,562 | -153.10827 | 23.465 | 298.15 | 0.758 | 12.907 | -3.848 |
A.A.L.Mew.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 77 | 39 | 2,599 | 730 | -119.34354 | 39.258 | 298.15 | 0.732 | 12.038 | -3.589 |
P.F.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 40 | 1,726 | 276 | -123.26449 | 31.403 | 298.15 | 0.437 | 13.222 | -3.942 |
Mey.Mey.W.MeQ.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 103 | 56 | 2,382 | 1,105 | -166.93225 | 25.728 | 298.15 | 0.539 | 11.925 | -3.555 |
G.V.G.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 63 | 31 | 1,635 | 579 | -99.1378 | 38.016 | 298.15 | 0.462 | 11.317 | -3.374 |
MeG.T.T.C.MeG | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 59 | 30 | 1,242 | 386 | -97.69075 | 25.919 | 298.15 | 0.548 | 10.832 | -3.229 |
Y.F.Met.C.N | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 83 | 45 | 2,162 | 1,363 | -137.14088 | 10.507 | 298.15 | 0.74 | 11.712 | -3.492 |
Mef.L.A.F.P | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 86 | 43 | 3,089 | 602 | -127.74964 | 24.112 | 298.15 | 0.715 | 14.062 | -4.193 |
V.T.s.MeC.MeV | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 35 | 2,228 | 308 | -113.52513 | 18.778 | 298.15 | 0.461 | 13.211 | -3.939 |
S.F.S.S.S | O=C1N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 5 | 64 | 35 | 289 | 216 | -111.12014 | 40.317 | 298.15 | 0.782 | 5.804 | -1.73 |
Mew.Meq.Mel.p.Mes | CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 97 | 48 | 6,542 | 2,336 | -146.97557 | 33.36 | 298.15 | 0.594 | 14.239 | -4.245 |
F.S.Q.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 39 | 885 | 296 | -121.34525 | 66.808 | 298.15 | 0.596 | 8.427 | -2.513 |
V.S.L.V.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 34 | 3,392 | 1,667 | -109.45669 | 13.278 | 298.15 | 0.511 | 12.883 | -3.841 |
N.Q.F.F.MeN | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 88 | 48 | 760 | 239 | -145.083 | 18.213 | 298.15 | 0.52 | 10.057 | -2.999 |
A.Mei.Q.L.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 5 | 88 | 42 | 3,809 | 1,604 | -129.86592 | 48.648 | 298.15 | 0.582 | 11.228 | -3.348 |
N.A.S.S.Q | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 63 | 34 | 212 | 133 | -110.60245 | 74.311 | 298.15 | 0.474 | 4.362 | -1.301 |
G.G.P.G.Y | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CN1 | 5 | 56 | 31 | 407 | 314 | -94.76391 | 14.388 | 298.15 | 1.053 | 8.758 | -2.611 |
F.I.MeA.MeA.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 82 | 40 | 3,564 | 698 | -123.52873 | 38.768 | 298.15 | 0.608 | 13.12 | -3.912 |
Mes.MeL.L.C.MeY | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 90 | 43 | 6,271 | 2,958 | -134.75254 | 31.336 | 298.15 | 0.721 | 14.42 | -4.299 |
w.p.Y.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 47 | 2,302 | 931 | -138.56222 | 11.139 | 298.15 | 0.949 | 13.044 | -3.889 |
S.Mew.p.F.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 94 | 48 | 4,718 | 1,699 | -142.71661 | 37.394 | 298.15 | 0.543 | 12.262 | -3.656 |
S.MeW.C.Meq.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 5 | 79 | 42 | 3,647 | 1,858 | -129.08221 | 18.196 | 298.15 | 0.868 | 11.92 | -3.554 |
V.P.q.q.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 1,030 | 506 | -126.96178 | 19.927 | 298.15 | 0.504 | 9.257 | -2.76 |
L.W.W.S.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 1,957 | 892 | -146.04291 | 43.965 | 298.15 | 0.599 | 10.183 | -3.036 |
Y.Q.MeI.A.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 46 | 3,666 | 1,829 | -139.32846 | 41.025 | 298.15 | 0.593 | 12.235 | -3.648 |
A.G.C.C.Mec | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 53 | 28 | 2,175 | 919 | -89.71643 | 15.529 | 298.15 | 1.13 | 11.848 | -3.532 |
C.W.G.F.C | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 73 | 41 | 2,259 | 2,075 | -120.81949 | 5.051 | 298.15 | 1.386 | 11.951 | -3.563 |
p.I.p.Y.q | CC[C@H](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]2CCCN2C1=O | 5 | 85 | 43 | 3,377 | 1,515 | -131.92854 | 28.784 | 298.15 | 0.859 | 10.946 | -3.264 |
MeS.S.T.C.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 5 | 64 | 33 | 2,172 | 1,037 | -108.97653 | 22.148 | 298.15 | 0.708 | 11.301 | -3.369 |
Y.C.I.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 44 | 2,905 | 2,026 | -133.8999 | 6.733 | 298.15 | 1.071 | 12.815 | -3.821 |
I.I.P.Y.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 80 | 39 | 4,096 | 1,628 | -120.09858 | 11.651 | 298.15 | 0.76 | 13.633 | -4.065 |
MeC.L.MeC.W.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C1=O | 5 | 95 | 50 | 3,523 | 1,748 | -147.5688 | 13.776 | 298.15 | 0.629 | 12.586 | -3.752 |
Mev.F.q.Mei.P | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 92 | 44 | 3,962 | 1,186 | -135.18397 | 24.226 | 298.15 | 0.277 | 13.688 | -4.081 |
L.I.N.P.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 40 | 3,747 | 449 | -126.63044 | 46.259 | 298.15 | 0.46 | 13.403 | -3.996 |
N.C.MeG.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 37 | 1,088 | 362 | -114.11324 | 36.691 | 298.15 | 0.395 | 10.641 | -3.173 |
T.S.G.I.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 70 | 33 | 2,280 | 490 | -107.10813 | 46.134 | 298.15 | 0.634 | 11.652 | -3.474 |
Q.Y.MeN.MeT.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 89 | 46 | 5,594 | 1,383 | -145.39878 | 30.705 | 298.15 | 0.606 | 13.023 | -3.883 |
G.Y.N.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 73 | 41 | 1,967 | 1,160 | -124.40537 | 7.509 | 298.15 | 0.919 | 11.783 | -3.513 |
Mei.P.Mev.L.s | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N1C | 5 | 85 | 38 | 5,463 | 1,651 | -121.02988 | 34.662 | 298.15 | 0.543 | 13.5 | -4.025 |
C.W.Y.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 48 | 1,063 | 464 | -143.99034 | 45.043 | 298.15 | 0.851 | 10.174 | -3.034 |
P.F.N.t.t | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 76 | 40 | 977 | 404 | -124.32637 | 47.634 | 298.15 | 0.554 | 9.069 | -2.704 |
W.A.MeT.G.c | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 69 | 37 | 1,490 | 802 | -113.08737 | 24.855 | 298.15 | 0.657 | 11.354 | -3.385 |
n.Y.P.A.W | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 46 | 1,726 | 1,158 | -136.56265 | 9.152 | 298.15 | 0.971 | 11.202 | -3.34 |
N.MeT.MeQ.G.Mey | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 82 | 43 | 1,872 | 403 | -135.00214 | 62.31 | 298.15 | 0.494 | 11.145 | -3.323 |
l.G.MeF.C.A | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 5 | 70 | 35 | 4,857 | 1,776 | -107.61244 | 8.832 | 298.15 | 0.751 | 14.802 | -4.413 |
A.Mei.S.V.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 5 | 70 | 33 | 2,697 | 787 | -106.28872 | 21.49 | 298.15 | 0.357 | 12.447 | -3.711 |
MeT.f.F.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 82 | 43 | 2,970 | 1,505 | -130.63619 | 29.738 | 298.15 | 0.599 | 11.684 | -3.483 |
Q.N.P.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 45 | 585 | 496 | -139.59448 | 16.367 | 298.15 | 0.875 | 7.903 | -2.356 |
A.N.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](CC(N)=O)NC1=O | 5 | 66 | 35 | 501 | 263 | -113.76958 | 52.662 | 298.15 | 0.58 | 7.582 | -2.261 |
N.N.Mew.Men.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](CC(N)=O)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 92 | 50 | 1,202 | 396 | -153.92706 | 40.986 | 298.15 | 0.499 | 9.99 | -2.978 |
Y.P.Mes.W.F | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CO | 5 | 93 | 51 | 3,153 | 1,946 | -149.01895 | 5.349 | 298.15 | 1.317 | 12.987 | -3.872 |
Q.T.T.V.P | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 37 | 1,646 | 528 | -118.93741 | 45.992 | 298.15 | 0.4 | 10.486 | -3.127 |
Y.C.W.Y.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 5 | 98 | 56 | 1,864 | 1,523 | -162.75269 | 9.761 | 298.15 | 1.346 | 11.315 | -3.374 |
T.P.I.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 90 | 43 | 4,157 | 698 | -133.67023 | 23.619 | 298.15 | 0.497 | 13.743 | -4.097 |
y.Mew.Y.l.F | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 108 | 58 | 4,626 | 2,316 | -168.10233 | 13.445 | 298.15 | 0.884 | 14.462 | -4.312 |
MeC.C.Q.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 39 | 1,205 | 574 | -124.8012 | 50.302 | 298.15 | 0.556 | 9.775 | -2.915 |
I.S.Q.N.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 40 | 925 | 407 | -128.86697 | 17.151 | 298.15 | 0.566 | 9.764 | -2.911 |
A.F.T.N.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 38 | 748 | 227 | -117.08965 | 26.228 | 298.15 | 0.881 | 10.185 | -3.037 |
MeQ.I.MeA.MeQ.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 83 | 40 | 3,813 | 1,248 | -127.88033 | 47.141 | 298.15 | 0.431 | 12.493 | -3.725 |
I.N.A.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 67 | 33 | 822 | 162 | -104.46797 | 36.512 | 298.15 | 0.376 | 10.989 | -3.276 |
Q.F.A.N.C | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 39 | 534 | 302 | -120.6075 | 48.807 | 298.15 | 0.652 | 7.167 | -2.137 |
P.MeC.W.G.W | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 5 | 83 | 46 | 1,249 | 884 | -133.80767 | 5.781 | 298.15 | 0.925 | 10.944 | -3.263 |
L.a.Y.A.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 5 | 74 | 38 | 3,545 | 1,552 | -118.10951 | 8.757 | 298.15 | 0.655 | 13.645 | -4.068 |
Q.P.L.V.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 37 | 1,279 | 374 | -118.03231 | 52.745 | 298.15 | 0.351 | 10.855 | -3.237 |
N.T.Men.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 66 | 35 | 1,380 | 537 | -113.76967 | 29.047 | 298.15 | 0.424 | 10.558 | -3.148 |
V.S.W.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 46 | 1,707 | 846 | -137.39707 | 62.118 | 298.15 | 0.293 | 11.363 | -3.388 |
I.L.N.G.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 76 | 37 | 2,270 | 929 | -118.30327 | 36.677 | 298.15 | 0.411 | 12.095 | -3.606 |
F.G.P.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 39 | 1,303 | 664 | -115.99087 | 17.747 | 298.15 | 0.623 | 10.283 | -3.066 |
Y.A.S.S.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 64 | 35 | 913 | 521 | -110.31861 | 9.927 | 298.15 | 0.499 | 9.456 | -2.819 |
L.N.Q.G.G | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 33 | 386 | 173 | -105.63817 | 37.951 | 298.15 | 0.677 | 8.557 | -2.551 |
F.A.A.W.S | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 41 | 1,463 | 872 | -121.56257 | 25.722 | 298.15 | 0.777 | 10.8 | -3.22 |
MeW.a.L.G.f | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 83 | 43 | 4,913 | 2,168 | -126.99758 | 15.023 | 298.15 | 0.818 | 13.384 | -3.991 |
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