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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeS.A.V.V.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 63 | 30 | 772 | 95 | -96.71283 | 86.559 | 298.15 | 0.182 | 10.819 | -3.226 |
W.I.V.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 41 | 5,897 | 2,624 | -124.77663 | 22.653 | 298.15 | 0.548 | 13.851 | -4.13 |
S.F.Men.Mew.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 48 | 4,012 | 1,544 | -144.78864 | 25.909 | 298.15 | 0.982 | 12.919 | -3.852 |
Q.S.T.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 36 | 425 | 139 | -116.66622 | 41.108 | 298.15 | 0.575 | 8.06 | -2.403 |
T.A.P.C.Y | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 37 | 1,236 | 631 | -114.74916 | 27.385 | 298.15 | 0.708 | 10.188 | -3.038 |
Meq.Mew.Mei.N.Mey | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 107 | 55 | 7,197 | 1,770 | -166.2208 | 19.533 | 298.15 | 0.722 | 14.981 | -4.467 |
Q.S.W.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 43 | 1,310 | 727 | -131.16338 | 24.038 | 298.15 | 0.803 | 9.886 | -2.947 |
MeG.C.S.C.G | CN1CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC1=O | 5 | 50 | 27 | 959 | 630 | -87.36396 | 19.629 | 298.15 | 1.218 | 9.498 | -2.832 |
N.W.Mev.MeQ.V | CC(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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 47 | 3,564 | 883 | -144.10107 | 31.198 | 298.15 | 0.789 | 12.642 | -3.769 |
S.F.A.F.C | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 39 | 1,380 | 749 | -117.06528 | 20.213 | 298.15 | 0.725 | 10.54 | -3.143 |
L.A.Mes.Men.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC1=O | 5 | 79 | 37 | 3,418 | 325 | -119.04355 | 29.495 | 298.15 | 0.35 | 14.259 | -4.251 |
Y.MeN.W.MeT.MeW | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 106 | 58 | 3,285 | 1,411 | -170.59972 | 28.325 | 298.15 | 0.489 | 12.307 | -3.669 |
F.T.C.W.I | CC[C@H](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](Cc2ccccc2)NC1=O | 5 | 88 | 46 | 2,079 | 1,052 | -137.47878 | 41.603 | 298.15 | 0.757 | 11.162 | -3.328 |
F.Q.G.Mei.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 87 | 45 | 1,065 | 234 | -136.16689 | 25.847 | 298.15 | 0.325 | 11.932 | -3.558 |
S.Meq.N.Mes.s | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H]1CO | 5 | 70 | 37 | 847 | 430 | -120.99495 | 41.833 | 298.15 | 0.699 | 8.44 | -2.516 |
W.Y.N.A.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 47 | 650 | 330 | -140.90469 | 42.867 | 298.15 | 1.177 | 9.187 | -2.739 |
I.Q.F.A.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 46 | 3,699 | 1,742 | -139.32957 | 16.811 | 298.15 | 0.448 | 12.891 | -3.843 |
T.P.F.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 38 | 1,111 | 440 | -117.82475 | 29.076 | 298.15 | 0.602 | 10.613 | -3.164 |
V.MeV.I.L.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 40 | 6,140 | 712 | -127.6413 | 54.411 | 298.15 | 0.336 | 14.13 | -4.213 |
L.I.P.MeQ.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 40 | 4,226 | 1,679 | -125.62231 | 26.948 | 298.15 | 0.68 | 13.289 | -3.962 |
S.N.N.N.V | CC(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](CO)NC1=O | 5 | 69 | 37 | 509 | 235 | -119.36514 | 28.924 | 298.15 | 0.554 | 8.687 | -2.59 |
A.q.MeN.MeW.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 93 | 47 | 4,102 | 1,062 | -144.10082 | 14.363 | 298.15 | 0.439 | 13.133 | -3.916 |
T.Q.I.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 1,316 | 494 | -116.85158 | 29.309 | 298.15 | 0.586 | 10.145 | -3.025 |
N.q.A.Mec.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 37 | 1,401 | 416 | -118.38849 | 45.482 | 298.15 | 0.376 | 10.748 | -3.204 |
Mef.P.Y.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 5 | 84 | 43 | 2,302 | 885 | -128.65933 | 10.268 | 298.15 | 0.436 | 13.627 | -4.063 |
Q.Mec.MeV.MeV.F | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 89 | 43 | 2,282 | 300 | -133.11409 | 58.523 | 298.15 | 0.22 | 12.033 | -3.588 |
A.N.V.A.T | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 64 | 32 | 1,175 | 199 | -103.21257 | 30.874 | 298.15 | 0.314 | 10.661 | -3.179 |
N.F.A.V.f | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 80 | 42 | 2,280 | 820 | -125.75469 | 44.532 | 298.15 | 0.67 | 11.915 | -3.552 |
MeL.L.l.A.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 86 | 37 | 9,424 | 4,006 | -117.98223 | 29.083 | 298.15 | 0.662 | 15.52 | -4.627 |
MeV.p.n.MeV.S | CC(C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 77 | 37 | 1,332 | 231 | -118.0288 | 48.486 | 298.15 | 0.394 | 10.918 | -3.255 |
T.T.F.Y.n | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 45 | 1,616 | 790 | -137.96625 | 28.245 | 298.15 | 0.569 | 10.265 | -3.061 |
S.S.I.L.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 84 | 42 | 2,287 | 1,204 | -129.73832 | 36.764 | 298.15 | 0.303 | 11.731 | -3.498 |
C.A.I.t.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 78 | 40 | 1,672 | 1,037 | -122.59226 | 50.035 | 298.15 | 0.477 | 10.396 | -3.099 |
W.Q.MeA.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 86 | 43 | 2,916 | 334 | -131.27717 | 24.246 | 298.15 | 0.382 | 14.106 | -4.206 |
Met.MeS.N.C.P | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 70 | 36 | 1,175 | 416 | -115.8398 | 26.232 | 298.15 | 0.76 | 10.583 | -3.155 |
Mef.q.MeQ.MeQ.I | CC[C@H](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](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 99 | 49 | 1,295 | 190 | -152.36098 | 90.778 | 298.15 | 0.123 | 11.582 | -3.453 |
A.T.G.Q.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 62 | 32 | 129 | 40 | -102.20221 | 84.594 | 298.15 | 0.289 | 5.664 | -1.689 |
MeI.P.L.Q.Q | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 89 | 42 | 2,731 | 902 | -133.12755 | 65.891 | 298.15 | 0.356 | 11.863 | -3.537 |
L.L.MeV.A.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 91 | 42 | 9,508 | 2,489 | -130.61363 | 9.872 | 298.15 | 0.641 | 14.349 | -4.278 |
I.w.V.MeQ.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 43 | 3,909 | 1,908 | -131.27281 | 17.025 | 298.15 | 0.572 | 13.69 | -4.082 |
N.MeV.t.P.MeQ | CC(C)[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 81 | 40 | 2,924 | 632 | -127.69614 | 43.566 | 298.15 | 0.445 | 12.103 | -3.609 |
Q.N.W.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 93 | 47 | 2,320 | 418 | -144.10852 | 34.794 | 298.15 | 0.414 | 12.209 | -3.64 |
C.A.W.p.N | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 40 | 1,274 | 959 | -120.84799 | 18.657 | 298.15 | 1.346 | 10.031 | -2.991 |
C.Q.V.W.W | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 50 | 1,079 | 483 | -147.65237 | 28.788 | 298.15 | 0.619 | 8.912 | -2.657 |
N.L.C.i.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 82 | 38 | 4,214 | 2,131 | -121.39044 | 45.343 | 298.15 | 0.562 | 12.516 | -3.732 |
c.S.c.y.c | O=C1N[C@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H]1CO | 5 | 65 | 36 | 2,121 | 1,963 | -112.74312 | 3.384 | 298.15 | 1.163 | 12.002 | -3.578 |
T.V.A.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 34 | 1,152 | 111 | -108.3762 | 43.925 | 298.15 | 0.301 | 12.7 | -3.786 |
L.a.Q.V.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC1=O | 5 | 72 | 34 | 2,293 | 700 | -108.6505 | 73.813 | 298.15 | 0.253 | 12.014 | -3.582 |
I.Mev.T.N.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 76 | 36 | 2,694 | 752 | -115.87621 | 30.207 | 298.15 | 0.354 | 11.967 | -3.568 |
MeN.L.T.F.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 43 | 1,771 | 542 | -134.09976 | 32.804 | 298.15 | 0.395 | 11.46 | -3.417 |
Y.N.W.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 48 | 1,321 | 760 | -144.80887 | 49.83 | 298.15 | 0.445 | 10.244 | -3.054 |
P.V.W.A.a | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 74 | 38 | 1,692 | 507 | -114.27222 | 25.867 | 298.15 | 0.634 | 12.45 | -3.712 |
L.Mev.N.c.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 70 | 34 | 1,912 | 729 | -108.72024 | 46.146 | 298.15 | 0.476 | 11.627 | -3.466 |
T.N.n.P.Men | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 39 | 686 | 250 | -124.6944 | 25.614 | 298.15 | 0.686 | 9.368 | -2.793 |
Y.T.L.l.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 94 | 47 | 5,248 | 3,458 | -144.14671 | 18.624 | 298.15 | 0.624 | 13.625 | -4.062 |
MeN.I.C.W.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 85 | 44 | 1,722 | 828 | -133.51386 | 20.999 | 298.15 | 0.477 | 11.242 | -3.352 |
V.V.Mev.A.MeS | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 75 | 34 | 3,176 | 326 | -109.38169 | 21.415 | 298.15 | 0.395 | 13.662 | -4.073 |
Y.L.L.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 42 | 6,204 | 3,843 | -131.50827 | 24.695 | 298.15 | 0.7 | 14.247 | -4.248 |
N.N.P.S.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 35 | 262 | 260 | -111.94004 | 31.196 | 298.15 | 1.021 | 5.738 | -1.711 |
Mei.A.Q.MeV.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 87 | 39 | 7,142 | 1,497 | -124.47661 | 30.003 | 298.15 | 0.631 | 13.883 | -4.139 |
F.a.T.G.Y | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 39 | 1,958 | 974 | -117.89972 | 24.69 | 298.15 | 0.793 | 11.381 | -3.393 |
Y.n.p.G.C | NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]2CCCN2C1=O | 5 | 67 | 37 | 362 | 247 | -114.01477 | 17.152 | 298.15 | 0.875 | 7.811 | -2.329 |
N.f.C.Mew.s | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 83 | 46 | 1,890 | 1,412 | -137.63871 | 10.95 | 298.15 | 0.928 | 11.061 | -3.298 |
T.P.MeN.W.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)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 46 | 5,719 | 2,140 | -140.66052 | 25.769 | 298.15 | 0.908 | 13.692 | -4.082 |
T.A.Q.T.A | 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](CCC(N)=O)NC1=O | 5 | 65 | 33 | 882 | 205 | -107.28112 | 58.405 | 298.15 | 0.131 | 9.948 | -2.966 |
L.c.Mef.N.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 78 | 40 | 2,086 | 1,072 | -123.69246 | 30.208 | 298.15 | 0.618 | 11.131 | -3.319 |
MeC.Mef.MeV.A.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 85 | 40 | 3,138 | 200 | -123.44173 | 66.144 | 298.15 | 0.291 | 12.713 | -3.79 |
Y.A.Q.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 81 | 41 | 5,386 | 2,087 | -127.68703 | 5.162 | 298.15 | 0.953 | 14.319 | -4.269 |
Mew.F.s.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 89 | 48 | 1,611 | 858 | -144.7984 | 23.422 | 298.15 | 0.693 | 10.946 | -3.264 |
A.F.G.N.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 71 | 39 | 1,007 | 536 | -116.24927 | 11.022 | 298.15 | 0.591 | 11.111 | -3.313 |
n.Q.n.n.W | NC(=O)CC[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)[C@@H](CC(N)=O)NC1=O | 5 | 83 | 47 | 122 | 121 | -144.44329 | 66.626 | 298.15 | 0.796 | 3.474 | -1.036 |
W.Mel.N.G.MeA | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 80 | 41 | 2,841 | 1,119 | -124.93989 | 45.123 | 298.15 | 0.557 | 12.659 | -3.774 |
N.Mev.i.i.F | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 43 | 4,864 | 668 | -133.03432 | 39.863 | 298.15 | 0.631 | 13.888 | -4.141 |
Y.Y.Q.y.f | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 100 | 56 | 1,471 | 817 | -164.60172 | 15.455 | 298.15 | 1.032 | 11.531 | -3.438 |
c.Meq.G.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 73 | 35 | 1,851 | 517 | -111.88998 | 66.197 | 298.15 | 0.361 | 10.631 | -3.17 |
Q.Q.MeN.W.G | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CC(N)=O | 5 | 82 | 45 | 477 | 276 | -137.93361 | 20.339 | 298.15 | 0.681 | 7.629 | -2.274 |
N.MeI.C.MeS.Men | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 78 | 39 | 2,297 | 491 | -125.61594 | 65.82 | 298.15 | 0.415 | 11.873 | -3.54 |
S.V.A.G.N | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 58 | 30 | 962 | 303 | -96.87143 | 21.485 | 298.15 | 0.562 | 10.175 | -3.034 |
Met.W.s.G.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 73 | 39 | 1,537 | 754 | -121.13891 | 11.991 | 298.15 | 0.589 | 11.924 | -3.555 |
C.L.Y.I.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 84 | 41 | 6,367 | 3,506 | -128.42388 | 4.802 | 298.15 | 0.761 | 13.672 | -4.076 |
V.W.MeL.G.f | CC(C)C[C@H]1C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 89 | 45 | 4,510 | 2,232 | -133.33079 | 35.385 | 298.15 | 0.452 | 13.431 | -4.004 |
c.c.MeL.G.Mew | CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N1C | 5 | 78 | 40 | 4,096 | 1,448 | -121.77176 | 15.66 | 298.15 | 0.745 | 13.405 | -3.997 |
q.s.W.Y.s | NC(=O)CC[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC1=O | 5 | 84 | 47 | 305 | 257 | -142.53716 | 21.699 | 298.15 | 0.795 | 7.076 | -2.11 |
C.MeC.Y.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 5,965 | 4,270 | -137.06828 | 3.637 | 298.15 | 0.991 | 14.271 | -4.255 |
C.N.N.V.T | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 36 | 735 | 252 | -116.12118 | 35.641 | 298.15 | 0.585 | 9.753 | -2.908 |
C.N.F.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 1,868 | 889 | -126.93918 | 28.295 | 298.15 | 0.823 | 10.645 | -3.174 |
C.A.I.Y.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 2,327 | 1,388 | -130.65609 | 23.891 | 298.15 | 0.692 | 11.206 | -3.341 |
MeN.A.Q.T.C | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 36 | 832 | 310 | -116.12344 | 64.133 | 298.15 | 0.469 | 8.193 | -2.443 |
MeY.MeC.MeC.G.a | C[C@H]1NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 69 | 36 | 3,020 | 497 | -111.76451 | 22.327 | 298.15 | 0.643 | 12.942 | -3.859 |
T.Meq.G.Q.q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 75 | 39 | 611 | 214 | -125.70642 | 27.312 | 298.15 | 0.654 | 9.134 | -2.723 |
S.W.A.Q.Met | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 42 | 1,024 | 382 | -129.90754 | 54.258 | 298.15 | 0.455 | 9.047 | -2.697 |
Q.I.I.V.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 91 | 43 | 3,331 | 983 | -133.0305 | 75.234 | 298.15 | 0.193 | 12.978 | -3.87 |
A.P.I.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 76 | 35 | 2,259 | 349 | -109.6265 | 33.849 | 298.15 | 0.51 | 12.861 | -3.835 |
Y.n.S.MeV.Men | CC(C)[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 82 | 43 | 2,743 | 1,094 | -135.00126 | 20.431 | 298.15 | 0.732 | 12.08 | -3.602 |
Mey.N.Men.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 83 | 44 | 2,923 | 975 | -137.1622 | 19.681 | 298.15 | 0.538 | 10.879 | -3.244 |
w.Met.MeL.Met.Met | CC(C)C[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 97 | 47 | 9,242 | 3,599 | -146.47519 | 17.081 | 298.15 | 0.736 | 13.784 | -4.11 |
I.L.N.W.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 46 | 5,952 | 2,877 | -140.77488 | 65.987 | 298.15 | 0.284 | 12.835 | -3.827 |
S.C.a.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 36 | 1,538 | 1,041 | -109.92189 | 28.173 | 298.15 | 1.035 | 10.35 | -3.086 |
F.W.MeV.A.P | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 87 | 45 | 2,416 | 702 | -132.32167 | 34.15 | 298.15 | 0.533 | 13.16 | -3.924 |
MeC.W.G.F.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 5 | 79 | 44 | 1,210 | 798 | -130.4057 | 20.589 | 298.15 | 0.763 | 9.257 | -2.76 |
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