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.Met.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 60 | 28 | 1,888 | 155 | -89.19602 | 35.378 | 298.15 | 0.477 | 12.885 | -3.842 |
N.Q.f.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 68 | 36 | 2,364 | 944 | -111.75058 | 10.031 | 298.15 | 0.566 | 11.227 | -3.347 |
L.Q.N.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 32 | 1,311 | 492 | -102.30019 | 30.026 | 298.15 | 0.304 | 10.583 | -3.155 |
N.MeN.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 35 | 863 | 246 | -108.58521 | 38.551 | 298.15 | 0.575 | 9.561 | -2.851 |
Mec.V.Mel.MeQ | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 72 | 33 | 2,202 | 148 | -105.38626 | 33.285 | 298.15 | 0.265 | 12.337 | -3.678 |
Y.L.G.t | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC1=O | 4 | 61 | 31 | 2,297 | 785 | -96.50401 | 13.558 | 298.15 | 0.57 | 12.98 | -3.87 |
s.I.F.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 2,090 | 545 | -98.76146 | 25.504 | 298.15 | 0.46 | 12.285 | -3.663 |
s.F.q.w | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 481 | 384 | -118.38714 | 40.268 | 298.15 | 1.037 | 6.66 | -1.986 |
Mef.Q.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 64 | 34 | 826 | 251 | -104.52007 | 57.247 | 298.15 | 0.312 | 7.894 | -2.354 |
Q.I.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 36 | 2,848 | 791 | -111.6029 | 42.961 | 298.15 | 0.333 | 11.26 | -3.357 |
A.V.MeY.Men | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 67 | 34 | 2,806 | 421 | -105.26682 | 32.602 | 298.15 | 0.559 | 13.75 | -4.1 |
A.F.F.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 39 | 1,333 | 475 | -112.71554 | 15.741 | 298.15 | 0.739 | 11.653 | -3.474 |
Q.P.Meq.Men | CN1C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 68 | 35 | 2,036 | 764 | -110.9573 | 23.291 | 298.15 | 1.064 | 10.826 | -3.228 |
MeL.N.f.W | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 80 | 42 | 4,141 | 1,707 | -123.82205 | 23.176 | 298.15 | 0.96 | 13.586 | -4.051 |
I.C.Q.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 31 | 3,361 | 1,408 | -99.04845 | 26.464 | 298.15 | 0.667 | 11.106 | -3.311 |
L.V.V.f | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 33 | 2,511 | 187 | -101.03563 | 34.176 | 298.15 | 0.408 | 14.079 | -4.198 |
L.V.Meq.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 30 | 4,173 | 1,093 | -95.8032 | 42.97 | 298.15 | 0.418 | 12.55 | -3.742 |
Mei.Q.P.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 72 | 33 | 3,824 | 768 | -104.2924 | 27.689 | 298.15 | 0.646 | 13.776 | -4.107 |
F.V.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 2,425 | 615 | -100.02306 | 17.375 | 298.15 | 0.437 | 12.626 | -3.764 |
W.V.N.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 37 | 2,201 | 1,025 | -112.10145 | 22.858 | 298.15 | 0.619 | 12.651 | -3.772 |
F.C.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 658 | 290 | -101.27142 | 25.974 | 298.15 | 0.772 | 9.839 | -2.934 |
W.A.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 35 | 1,209 | 512 | -105.76941 | 53.906 | 298.15 | 0.589 | 9.593 | -2.86 |
Mec.V.G.A | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)CNC1=O | 4 | 47 | 23 | 982 | 78 | -73.55304 | 41.878 | 298.15 | 0.458 | 11.362 | -3.388 |
A.L.W.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 31 | 1,061 | 330 | -92.93973 | 27.107 | 298.15 | 0.976 | 11.242 | -3.352 |
G.t.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC1=O | 4 | 51 | 25 | 625 | 185 | -81.60084 | 46.138 | 298.15 | 0.423 | 9.263 | -2.762 |
N.W.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 40 | 1,182 | 613 | -117.48778 | 33.506 | 298.15 | 0.706 | 10.166 | -3.031 |
C.P.t.W | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 34 | 1,258 | 814 | -102.40956 | 8.247 | 298.15 | 0.963 | 10.37 | -3.092 |
V.W.Mef.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 45 | 3,908 | 1,512 | -129.95845 | 15.293 | 298.15 | 0.791 | 13.652 | -4.07 |
L.Mel.T.t | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 69 | 31 | 5,559 | 1,464 | -100.60986 | 11.944 | 298.15 | 0.633 | 14.569 | -4.344 |
C.Mew.S.Y | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 70 | 39 | 2,848 | 2,089 | -116.04049 | 1.7 | 298.15 | 0.677 | 13.11 | -3.909 |
Y.Men.p.C | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 63 | 34 | 1,613 | 712 | -104.34216 | 9.87 | 298.15 | 1.101 | 11.851 | -3.533 |
L.MeS.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 30 | 3,394 | 568 | -95.53236 | 15.223 | 298.15 | 0.656 | 13.162 | -3.924 |
Mey.C.N.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 70 | 39 | 1,563 | 790 | -117.97747 | 24.34 | 298.15 | 1.089 | 10.321 | -3.077 |
Mey.C.Met.C | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 63 | 33 | 3,411 | 843 | -102.99487 | 3.338 | 298.15 | 0.59 | 14.682 | -4.377 |
Mey.MeT.V.Meq | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 77 | 38 | 4,323 | 977 | -118.82603 | 32.045 | 298.15 | 0.368 | 14.161 | -4.222 |
MeT.C.P.MeQ | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 62 | 31 | 2,614 | 747 | -98.93968 | 20.782 | 298.15 | 0.876 | 12.603 | -3.758 |
Q.MeL.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 82 | 40 | 3,692 | 1,710 | -121.60081 | 61.28 | 298.15 | 0.4 | 11.74 | -3.5 |
N.N.a.Y | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 504 | 272 | -102.26509 | 34.099 | 298.15 | 0.452 | 6.849 | -2.042 |
Mel.G.S.A | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 4 | 50 | 24 | 1,269 | 202 | -77.53256 | 29.317 | 298.15 | 0.338 | 11.6 | -3.458 |
V.y.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 38 | 3,359 | 836 | -113.66492 | 19.191 | 298.15 | 0.478 | 13.756 | -4.101 |
G.MeC.MeQ.S | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CS | 4 | 52 | 27 | 1,306 | 404 | -87.27208 | 41.523 | 298.15 | 1.068 | 9.692 | -2.89 |
Mei.S.W.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 71 | 36 | 2,462 | 935 | -108.65588 | 15.615 | 298.15 | 0.73 | 12.182 | -3.632 |
P.V.V.N | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 29 | 1,277 | 296 | -91.63091 | 42.103 | 298.15 | 0.408 | 11.101 | -3.31 |
Q.Mev.W.P | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 74 | 38 | 2,070 | 770 | -114.25764 | 18.339 | 298.15 | 0.619 | 11.583 | -3.454 |
W.c.MeG.P | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C1=O | 4 | 59 | 32 | 653 | 403 | -95.17583 | 28.767 | 298.15 | 1.269 | 8.912 | -2.657 |
L.P.W.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 77 | 40 | 2,485 | 1,113 | -116.31813 | 15.472 | 298.15 | 1.102 | 12.16 | -3.625 |
Mew.Q.Mey.S | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 43 | 3,632 | 1,778 | -128.79579 | 11.225 | 298.15 | 0.682 | 11.874 | -3.54 |
Q.F.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 31 | 1,660 | 851 | -94.93434 | 13.391 | 298.15 | 1.005 | 10.921 | -3.256 |
F.MeF.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 36 | 3,182 | 749 | -106.49485 | 17.766 | 298.15 | 0.524 | 13.252 | -3.951 |
f.a.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 56 | 28 | 929 | 156 | -85.19516 | 19.624 | 298.15 | 0.394 | 11.881 | -3.542 |
Meq.C.S.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 4 | 59 | 31 | 488 | 278 | -100.1088 | 62.187 | 298.15 | 0.917 | 6.198 | -1.848 |
C.W.c.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 2,548 | 1,559 | -102.59739 | 12.087 | 298.15 | 1.129 | 12.347 | -3.681 |
C.Q.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 32 | 130 | 130 | -102.54316 | 54.559 | 298.15 | 0.701 | 3.552 | -1.059 |
w.MeF.Y.C | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 79 | 44 | 2,759 | 1,433 | -126.86736 | 5.612 | 298.15 | 0.921 | 13.553 | -4.041 |
C.N.Met.y | C[C@H](O)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 63 | 34 | 1,580 | 748 | -106.2418 | 22.223 | 298.15 | 0.696 | 10.255 | -3.057 |
MeS.Mei.Mef.Y | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 80 | 40 | 5,415 | 1,116 | -120.88525 | 15.51 | 298.15 | 0.697 | 14.715 | -4.387 |
Y.S.C.C | O=C1N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 54 | 30 | 802 | 615 | -93.48953 | 5.465 | 298.15 | 0.986 | 10.458 | -3.118 |
L.C.C.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 1,954 | 1,224 | -89.6243 | 12.016 | 298.15 | 1.071 | 11.662 | -3.477 |
Y.S.G.S | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N1 | 4 | 50 | 28 | 309 | 207 | -87.89546 | 47.807 | 298.15 | 0.75 | 5.356 | -1.597 |
A.I.Q.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 33 | 2,126 | 533 | -101.19003 | 36.586 | 298.15 | 0.689 | 11.73 | -3.497 |
MeI.MeS.MeC.Q | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 32 | 2,002 | 462 | -103.10508 | 74.055 | 298.15 | 0.427 | 10.9 | -3.25 |
A.N.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 28 | 1,903 | 344 | -90.36787 | 21.664 | 298.15 | 0.642 | 12.921 | -3.853 |
F.C.Met.a | C[C@H](O)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 58 | 30 | 1,689 | 497 | -92.50263 | 30.722 | 298.15 | 0.544 | 11.814 | -3.522 |
c.MeQ.Mes.MeQ | CN1C(=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]1CO | 4 | 65 | 33 | 663 | 103 | -106.44322 | 85.902 | 298.15 | 0.26 | 7.721 | -2.302 |
F.S.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 34 | 719 | 316 | -101.88984 | 25.948 | 298.15 | 0.572 | 8.959 | -2.671 |
L.V.MeL.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 74 | 33 | 4,061 | 212 | -105.30627 | 51.937 | 298.15 | 0.364 | 13.909 | -4.147 |
C.P.MeF.S | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 59 | 31 | 1,281 | 430 | -94.66338 | 16.954 | 298.15 | 1.129 | 10.871 | -3.241 |
p.MeL.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 65 | 29 | 3,719 | 660 | -91.46179 | 16.455 | 298.15 | 0.572 | 14.227 | -4.242 |
w.V.Men.A | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 67 | 35 | 2,693 | 741 | -105.76783 | 16.425 | 298.15 | 0.644 | 13.024 | -3.883 |
G.G.MeT.l | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)CNC1=O | 4 | 50 | 24 | 1,200 | 154 | -77.53524 | 26.067 | 298.15 | 0.585 | 11.855 | -3.535 |
G.C.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 1,206 | 504 | -83.2126 | 26.614 | 298.15 | 0.974 | 10.259 | -3.059 |
MeY.A.Meq.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 70 | 35 | 3,764 | 507 | -108.43567 | 33.315 | 298.15 | 0.279 | 12.2 | -3.638 |
S.C.w.S | O=C1N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 57 | 32 | 683 | 666 | -97.9755 | 6.336 | 298.15 | 1.03 | 8.933 | -2.663 |
MeG.A.Mew.MeG | C[C@@H]1NC(=O)CN(C)C(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 57 | 30 | 761 | 70 | -89.76892 | 25.02 | 298.15 | 0.24 | 12.231 | -3.647 |
Y.W.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 39 | 2,198 | 994 | -115.06997 | 14.138 | 298.15 | 0.681 | 12.306 | -3.669 |
Men.MeA.G.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 56 | 27 | 1,528 | 72 | -86.30138 | 74.451 | 298.15 | 0.361 | 11.511 | -3.432 |
N.q.L.MeV | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 69 | 33 | 3,238 | 994 | -105.46732 | 59.767 | 298.15 | 0.476 | 11.781 | -3.512 |
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)NC1=O | 4 | 65 | 35 | 1,075 | 398 | -104.22763 | 10.033 | 298.15 | 0.528 | 11.275 | -3.362 |
W.Y.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 88 | 48 | 2,476 | 1,652 | -137.70236 | 15.817 | 298.15 | 0.918 | 11.501 | -3.429 |
S.I.F.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 710 | 192 | -89.25621 | 34.876 | 298.15 | 0.631 | 9.835 | -2.932 |
W.s.Met.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 2,000 | 562 | -107.40042 | 30.073 | 298.15 | 0.701 | 11.736 | -3.499 |
W.W.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 81 | 43 | 2,430 | 1,500 | -124.06128 | 17.298 | 298.15 | 1.173 | 11.544 | -3.442 |
Met.V.F.S | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 2,431 | 567 | -99.65664 | 33.812 | 298.15 | 0.611 | 11.928 | -3.556 |
G.C.F.F | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N1 | 4 | 58 | 32 | 510 | 261 | -93.82668 | 13.181 | 298.15 | 0.876 | 9.713 | -2.896 |
Q.P.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 31 | 616 | 96 | -98.86524 | 42.253 | 298.15 | 0.312 | 8.987 | -2.679 |
P.Mef.t.Mef | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 74 | 38 | 1,450 | 212 | -112.63587 | 57.047 | 298.15 | 0.291 | 11.175 | -3.332 |
MeL.F.T.w | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 80 | 41 | 4,764 | 1,720 | -121.3898 | 5.908 | 298.15 | 0.563 | 14.729 | -4.391 |
V.Meq.Mew.Mey | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 87 | 45 | 5,447 | 1,693 | -134.229 | 27.307 | 298.15 | 0.516 | 13.199 | -3.935 |
P.T.y.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 33 | 1,311 | 651 | -100.81803 | 15.357 | 298.15 | 0.952 | 10.472 | -3.122 |
Q.s.A.T | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 27 | 838 | 298 | -88.10189 | 27.113 | 298.15 | 0.666 | 8.957 | -2.671 |
L.L.W.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 36 | 3,501 | 1,611 | -109.66955 | 29.067 | 298.15 | 0.96 | 12.842 | -3.829 |
L.n.y.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 2,223 | 1,147 | -111.7644 | 30.77 | 298.15 | 0.837 | 10.232 | -3.051 |
A.Q.P.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 30 | 646 | 357 | -94.96071 | 11.848 | 298.15 | 0.616 | 8.484 | -2.53 |
F.W.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 1,725 | 786 | -116.31842 | 31.689 | 298.15 | 0.68 | 10.188 | -3.038 |
Y.C.W.P | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 70 | 39 | 982 | 707 | -114.14153 | 10.535 | 298.15 | 1.059 | 9.398 | -2.802 |
N.T.Y.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 1,006 | 535 | -114.72222 | 39.176 | 298.15 | 0.786 | 8.862 | -2.642 |
N.S.P.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 59 | 32 | 362 | 232 | -97.91197 | 21.819 | 298.15 | 0.84 | 7.216 | -2.151 |
V.MeV.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 30 | 3,306 | 343 | -96.5429 | 38.507 | 298.15 | 0.29 | 13.401 | -3.996 |
P.Mel.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 66 | 30 | 4,386 | 1,111 | -94.71088 | 11.779 | 298.15 | 0.574 | 14.13 | -4.213 |
i.Mef.P.q | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 36 | 2,322 | 705 | -109.67568 | 21.944 | 298.15 | 0.62 | 11.844 | -3.531 |
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