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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
l.V.N.T | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 2,673 | 615 | -96.7043 | 29.646 | 298.15 | 0.65 | 13.111 | -3.909 |
N.q.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 558 | 281 | -96.86339 | 55.239 | 298.15 | 0.552 | 7.392 | -2.204 |
N.T.MeS.y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 63 | 34 | 1,771 | 725 | -107.06213 | 18.623 | 298.15 | 0.765 | 10.035 | -2.992 |
P.Y.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 33 | 2,500 | 1,032 | -101.82547 | 14.785 | 298.15 | 1.058 | 12.105 | -3.609 |
W.a.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 35 | 2,368 | 596 | -105.60847 | 34.255 | 298.15 | 0.549 | 12.859 | -3.834 |
W.Mec.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 34 | 3,257 | 2,082 | -103.49135 | 5.703 | 298.15 | 0.979 | 13.335 | -3.976 |
MeS.MeF.P.MeF | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CO | 4 | 74 | 38 | 3,254 | 311 | -112.63126 | 26.411 | 298.15 | 0.949 | 13.29 | -3.962 |
S.MeS.P.W | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 4 | 63 | 34 | 1,183 | 663 | -103.22267 | 13.336 | 298.15 | 1.047 | 9.694 | -2.89 |
Y.Y.V.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 80 | 40 | 4,507 | 1,382 | -120.90473 | 16.018 | 298.15 | 0.777 | 13.884 | -4.139 |
p.W.V.f | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 1,419 | 470 | -113.15483 | 31.341 | 298.15 | 0.941 | 11.199 | -3.339 |
Mew.C.c.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 35 | 4,650 | 2,718 | -105.76314 | 3.033 | 298.15 | 0.882 | 14.836 | -4.423 |
MeS.MeI.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CO)N(C)C(=O)CNC1=O | 4 | 62 | 28 | 3,062 | 401 | -90.1948 | 53.966 | 298.15 | 0.345 | 13.015 | -3.88 |
L.T.N.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 37 | 2,621 | 1,212 | -113.00097 | 7.548 | 298.15 | 0.778 | 13.366 | -3.985 |
C.Y.Mew.Q | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 42 | 2,048 | 1,372 | -124.81233 | 13.011 | 298.15 | 0.916 | 10.671 | -3.181 |
MeL.S.Mel.C | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 66 | 30 | 5,744 | 1,321 | -96.61518 | 5.41 | 298.15 | 0.83 | 14.971 | -4.464 |
Mev.A.P.Q | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 60 | 29 | 1,806 | 171 | -91.62708 | 59.315 | 298.15 | 0.524 | 11.009 | -3.282 |
G.N.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 4 | 47 | 24 | 635 | 160 | -76.79649 | 15.604 | 298.15 | 0.826 | 10.825 | -3.227 |
I.T.N.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 3,724 | 1,120 | -112.49879 | 18.51 | 298.15 | 0.569 | 13.441 | -4.007 |
G.S.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 54 | 28 | 649 | 188 | -86.09067 | 38.447 | 298.15 | 0.515 | 9.363 | -2.792 |
MeL.G.C.G | CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 4 | 47 | 23 | 828 | 126 | -73.5481 | 18.11 | 298.15 | 0.592 | 11.608 | -3.461 |
T.MeN.Q.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 68 | 36 | 2,333 | 1,133 | -111.7493 | 20.977 | 298.15 | 0.546 | 10.673 | -3.182 |
t.S.i.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 1,678 | 629 | -94.43509 | 29.53 | 298.15 | 0.629 | 10.925 | -3.257 |
Q.A.V.N | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 29 | 522 | 133 | -92.80142 | 83.764 | 298.15 | 0.263 | 7.78 | -2.32 |
L.t.F.Mel | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 75 | 35 | 6,372 | 1,566 | -108.26512 | 9.985 | 298.15 | 0.663 | 15.233 | -4.542 |
T.L.F.Meq | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 36 | 4,364 | 1,659 | -111.5899 | 13.023 | 298.15 | 0.437 | 13.028 | -3.884 |
MeW.MeC.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 71 | 36 | 4,854 | 1,441 | -109.74038 | 20.753 | 298.15 | 0.718 | 13.908 | -4.147 |
L.W.N.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 34 | 997 | 619 | -102.59732 | 14.218 | 298.15 | 0.679 | 10.512 | -3.134 |
L.L.W.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 83 | 42 | 4,603 | 2,010 | -124.57267 | 16.573 | 298.15 | 1.048 | 13.657 | -4.072 |
t.F.G.N | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 30 | 653 | 247 | -92.58922 | 24.953 | 298.15 | 0.951 | 9.503 | -2.833 |
N.F.N.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 70 | 36 | 2,332 | 759 | -110.84883 | 24.115 | 298.15 | 0.67 | 12.187 | -3.634 |
W.C.Mei.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 81 | 43 | 5,490 | 3,183 | -125.14634 | 15.9 | 298.15 | 1.069 | 13.173 | -3.928 |
L.T.Mei.Mec | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 69 | 31 | 5,204 | 1,256 | -99.78116 | 15.159 | 298.15 | 0.519 | 14.05 | -4.189 |
MeV.Met.p.p | CC(C)[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 64 | 30 | 1,570 | 29 | -94.52015 | 34.443 | 298.15 | 0.213 | 11.998 | -3.577 |
N.MeN.N.MeN | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 62 | 34 | 119 | 14 | -108.96405 | 99.266 | 298.15 | 0.028 | 4.474 | -1.334 |
V.MeG.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 65 | 30 | 2,691 | 162 | -95.80687 | 85.001 | 298.15 | 0.229 | 11.461 | -3.417 |
F.y.C.Meq | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 4 | 72 | 39 | 3,836 | 2,110 | -117.06864 | 4.776 | 298.15 | 1.019 | 12.646 | -3.77 |
MeW.Y.Mei.t | CC[C@@H](C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 84 | 43 | 4,572 | 1,122 | -128.63742 | 33.61 | 298.15 | 0.525 | 13.381 | -3.989 |
G.Mef.Mef.Y | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 74 | 40 | 1,925 | 361 | -115.87606 | 12.168 | 298.15 | 0.499 | 13.373 | -3.987 |
L.MeG.F.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O | 4 | 73 | 38 | 3,125 | 876 | -110.99464 | 16.291 | 298.15 | 0.742 | 14.16 | -4.222 |
Mev.G.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 62 | 28 | 3,097 | 95 | -90.20361 | 23.162 | 298.15 | 0.224 | 13.709 | -4.087 |
F.Q.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 34 | 2,490 | 1,286 | -105.25361 | 21.841 | 298.15 | 0.912 | 10.441 | -3.113 |
C.MeA.Mec.Y | C[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 59 | 31 | 2,582 | 731 | -95.76128 | 9.812 | 298.15 | 0.749 | 13.809 | -4.117 |
T.F.G.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 30 | 1,588 | 404 | -92.42675 | 19.306 | 298.15 | 0.451 | 12.291 | -3.665 |
P.F.W.n | NC(=O)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 40 | 677 | 533 | -116.4803 | 9.567 | 298.15 | 0.798 | 8.713 | -2.598 |
MeY.Y.T.Men | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 76 | 41 | 2,909 | 691 | -125.13059 | 26.135 | 298.15 | 0.674 | 11.986 | -3.574 |
S.Y.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 32 | 935 | 350 | -101.46807 | 23.664 | 298.15 | 0.668 | 9.674 | -2.884 |
Mec.N.n.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 61 | 31 | 4,066 | 1,706 | -99.21073 | 12.099 | 298.15 | 0.963 | 12.657 | -3.774 |
N.I.F.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 41 | 2,216 | 1,248 | -120.65195 | 14.639 | 298.15 | 0.969 | 12.689 | -3.783 |
F.MeA.MeA.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,538 | 57 | -92.42676 | 48.532 | 298.15 | 0.443 | 13.198 | -3.935 |
S.T.MeT.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 56 | 28 | 1,252 | 213 | -90.99586 | 25.877 | 298.15 | 0.646 | 10.476 | -3.123 |
F.F.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 67 | 37 | 416 | 155 | -105.47008 | 22.557 | 298.15 | 0.71 | 9.468 | -2.823 |
L.P.A.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 31 | 1,297 | 282 | -93.68395 | 24.936 | 298.15 | 0.537 | 11.784 | -3.513 |
C.F.MeG.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1C | 4 | 63 | 31 | 2,514 | 340 | -94.7753 | 32.886 | 298.15 | 0.581 | 12.88 | -3.84 |
P.Y.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 30 | 538 | 182 | -91.42776 | 26.222 | 298.15 | 0.682 | 10.451 | -3.116 |
Men.I.MeL.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 78 | 36 | 3,774 | 532 | -114.95788 | 33.8 | 298.15 | 0.345 | 13.902 | -4.145 |
MeA.MeI.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 71 | 32 | 4,514 | 585 | -102.1304 | 56.402 | 298.15 | 0.564 | 13.122 | -3.912 |
MeW.G.Mev.F | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 4 | 73 | 38 | 2,143 | 316 | -110.98894 | 6.722 | 298.15 | 0.33 | 13.888 | -4.141 |
MeT.W.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 77 | 38 | 4,489 | 1,085 | -116.90164 | 22.005 | 298.15 | 0.451 | 14.07 | -4.195 |
Y.S.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 29 | 478 | 234 | -91.06352 | 32.692 | 298.15 | 0.517 | 7.775 | -2.318 |
L.T.F.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 3,188 | 823 | -108.42125 | 16.009 | 298.15 | 0.659 | 14.042 | -4.187 |
V.L.S.P | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 60 | 28 | 2,071 | 559 | -89.1959 | 35.256 | 298.15 | 0.664 | 12.021 | -3.584 |
G.V.C.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 25 | 644 | 238 | -80.04598 | 27.943 | 298.15 | 0.714 | 9.287 | -2.769 |
G.I.MeW.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 70 | 36 | 3,122 | 1,420 | -108.93031 | 10.042 | 298.15 | 0.885 | 12.908 | -3.848 |
L.Q.T.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 31 | 2,062 | 627 | -98.86064 | 10.571 | 298.15 | 0.563 | 11.444 | -3.412 |
Y.W.A.MeQ | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 75 | 41 | 4,175 | 2,113 | -121.56134 | 7.287 | 298.15 | 1.071 | 14.033 | -4.184 |
A.Met.Met.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 1,594 | 129 | -84.76857 | 46.921 | 298.15 | 0.433 | 12.2 | -3.637 |
N.Mev.C.P | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 58 | 29 | 1,107 | 191 | -91.70597 | 15.931 | 298.15 | 0.308 | 10.628 | -3.169 |
MeA.MeA.A.N | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 50 | 25 | 652 | 14 | -79.97061 | 97.397 | 298.15 | 0.068 | 10.583 | -3.155 |
MeI.MeT.MeA.P | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 66 | 30 | 2,865 | 147 | -95.52075 | 32.489 | 298.15 | 0.529 | 14.428 | -4.302 |
C.C.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 2,778 | 982 | -94.84982 | 5.807 | 298.15 | 0.843 | 13.853 | -4.13 |
T.F.G.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 31 | 514 | 217 | -95.75803 | 46.968 | 298.15 | 0.681 | 7.338 | -2.188 |
q.Q.W.C | NC(=O)CC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 38 | 349 | 346 | -115.51541 | 20.291 | 298.15 | 1.118 | 6.918 | -2.062 |
MeW.P.y.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 81 | 42 | 6,079 | 1,996 | -123.56373 | 16.524 | 298.15 | 0.811 | 12.907 | -3.848 |
C.l.V.Y | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 33 | 2,811 | 803 | -102.02234 | 5.889 | 298.15 | 0.623 | 13.664 | -4.074 |
N.W.Mes.MeN | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1CO | 4 | 69 | 38 | 1,982 | 779 | -116.32324 | 17.612 | 298.15 | 0.966 | 11.052 | -3.295 |
T.F.MeL.A | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 66 | 32 | 2,504 | 279 | -98.76241 | 21.448 | 298.15 | 0.317 | 14.161 | -4.222 |
T.c.S.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 4 | 59 | 31 | 1,973 | 611 | -96.57076 | 21.037 | 298.15 | 0.708 | 11.213 | -3.343 |
A.Mey.W.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 38 | 2,897 | 1,320 | -111.98032 | 8.144 | 298.15 | 0.647 | 13.338 | -3.977 |
P.P.V.W | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 667 | 205 | -103.58421 | 21.148 | 298.15 | 0.697 | 9.788 | -2.918 |
MeN.Mew.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 74 | 38 | 5,182 | 2,287 | -115.34112 | 14.594 | 298.15 | 0.831 | 14.412 | -4.297 |
P.A.F.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 31 | 1,366 | 205 | -93.68946 | 17.507 | 298.15 | 0.581 | 12.521 | -3.733 |
G.T.V.MeV | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 56 | 26 | 1,039 | 54 | -83.87367 | 92.096 | 298.15 | 0.146 | 11.024 | -3.287 |
p.G.G.MeA | C[C@H]1C(=O)N2CCC[C@@H]2C(=O)NCC(=O)NCC(=O)N1C | 4 | 41 | 21 | 115 | 18 | -66.127 | 33.888 | 298.15 | 0.21 | 7.221 | -2.153 |
I.I.MeI.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 81 | 37 | 5,718 | 1,473 | -114.60379 | 21.627 | 298.15 | 0.394 | 14.898 | -4.442 |
Mec.MeG.Mec.N | CN1CC(=O)N(C)[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CS)C1=O | 4 | 52 | 27 | 1,326 | 146 | -86.46557 | 56.666 | 298.15 | 0.619 | 9.344 | -2.786 |
Y.MeV.S.MeV | 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](CO)C(=O)N1C | 4 | 70 | 34 | 2,403 | 136 | -106.00235 | 36.783 | 298.15 | 0.246 | 13.469 | -4.016 |
Y.L.P.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 2,702 | 759 | -107.42924 | 16.973 | 298.15 | 1.057 | 11.428 | -3.407 |
q.q.G.Y | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 62 | 34 | 306 | 227 | -105.43111 | 23.618 | 298.15 | 0.817 | 6.983 | -2.082 |
Mey.P.c.A | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 59 | 31 | 1,135 | 216 | -94.6784 | 17.687 | 298.15 | 0.63 | 11.676 | -3.481 |
Mec.F.Mew.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 4 | 82 | 45 | 3,817 | 1,098 | -130.03955 | 16.921 | 298.15 | 1.053 | 13.678 | -4.078 |
Meq.Mel.N.Meq | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 76 | 37 | 2,195 | 368 | -118.29242 | 50.324 | 298.15 | 0.407 | 12.333 | -3.677 |
MeA.q.V.C | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 57 | 28 | 2,310 | 410 | -89.55073 | 13.665 | 298.15 | 0.43 | 11.867 | -3.538 |
Mef.MeL.Meq.Q | CC(C)C[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 82 | 40 | 4,391 | 933 | -123.52056 | 39.884 | 298.15 | 0.491 | 12.927 | -3.854 |
G.G.S.q | NC(=O)CC[C@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 4 | 42 | 23 | 181 | 176 | -74.52912 | 33.929 | 298.15 | 0.943 | 5.307 | -1.582 |
V.V.T.MeY | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 34 | 2,416 | 410 | -106.00638 | 69.798 | 298.15 | 0.269 | 12.867 | -3.836 |
P.Mec.Q.MeL | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 32 | 8,596 | 2,515 | -101.20198 | 5.709 | 298.15 | 1.128 | 14.846 | -4.426 |
MeF.Q.Mec.A | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 64 | 33 | 1,431 | 194 | -101.27257 | 33.013 | 298.15 | 0.18 | 10.411 | -3.104 |
S.A.N.C | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 46 | 25 | 438 | 259 | -80.9423 | 32.158 | 298.15 | 0.668 | 6.674 | -1.99 |
T.N.Mev.V | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 30 | 1,153 | 102 | -96.70581 | 83.973 | 298.15 | 0.298 | 9.942 | -2.964 |
V.C.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 63 | 29 | 3,858 | 1,122 | -93.45068 | 14.686 | 298.15 | 0.585 | 13.044 | -3.889 |
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