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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.C.p.A | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 24 | 948 | 455 | -75.78967 | 3.758 | 298.15 | 0.576 | 10.634 | -3.171 |
A.i.V.s | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 1,769 | 176 | -83.87814 | 45.451 | 298.15 | 0.438 | 11.833 | -3.528 |
L.W.y.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 45 | 2,514 | 1,267 | -129.96182 | 19.994 | 298.15 | 1.015 | 12.523 | -3.734 |
T.P.A.T | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 26 | 445 | 62 | -83.76455 | 39.254 | 298.15 | 0.516 | 9.886 | -2.948 |
S.P.N.G | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 46 | 25 | 37 | 36 | -79.85681 | 63.29 | 298.15 | 0.52 | 2.651 | -0.79 |
I.Q.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 1,247 | 389 | -101.13252 | 66.257 | 298.15 | 0.304 | 10.217 | -3.046 |
F.T.F.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 73 | 37 | 2,636 | 457 | -110.48338 | 16.335 | 298.15 | 0.248 | 13.771 | -4.106 |
T.a.MeI.P | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N1C | 4 | 60 | 28 | 2,570 | 110 | -89.19811 | 46.846 | 298.15 | 0.538 | 12.302 | -3.668 |
Q.Men.T.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 75 | 40 | 2,244 | 840 | -122.66329 | 24.911 | 298.15 | 0.474 | 10.818 | -3.225 |
W.L.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 36 | 3,460 | 1,744 | -108.85004 | 13.128 | 298.15 | 0.901 | 13.804 | -4.116 |
MeV.Meq.A.T | CC(C)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 63 | 30 | 2,931 | 408 | -96.70038 | 18.737 | 298.15 | 0.631 | 12.318 | -3.673 |
Y.p.Mei.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 76 | 36 | 4,902 | 1,176 | -110.42653 | 19.856 | 298.15 | 0.598 | 14.837 | -4.424 |
W.T.A.C | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 1,078 | 495 | -97.08443 | 22.554 | 298.15 | 0.984 | 10.622 | -3.167 |
P.C.f.F | O=C1N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H]1CS | 4 | 65 | 35 | 872 | 392 | -102.32114 | 19.269 | 298.15 | 0.974 | 9.287 | -2.769 |
MeQ.Mei.V.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 72 | 34 | 1,633 | 238 | -108.63361 | 75.087 | 298.15 | 0.283 | 10.317 | -3.076 |
F.w.MeV.F | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 83 | 44 | 2,469 | 785 | -125.87894 | 6.689 | 298.15 | 0.613 | 14.114 | -4.208 |
G.S.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 31 | 1,013 | 736 | -96.66075 | 11.978 | 298.15 | 1.102 | 9.288 | -2.769 |
MeQ.f.MeT.N | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 71 | 37 | 3,634 | 888 | -114.91745 | 25.857 | 298.15 | 0.561 | 12.084 | -3.603 |
MeA.Mel.MeF.MeA | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 71 | 33 | 4,039 | 127 | -101.02282 | 29.252 | 298.15 | 0.425 | 15.13 | -4.511 |
F.G.I.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 825 | 132 | -85.19463 | 39.871 | 298.15 | 0.465 | 10.943 | -3.263 |
s.n.L.A | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 54 | 27 | 1,369 | 448 | -87.19723 | 16.307 | 298.15 | 0.57 | 11.139 | -3.321 |
w.Q.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 79 | 39 | 2,823 | 1,487 | -118.43562 | 49.156 | 298.15 | 0.434 | 11.243 | -3.352 |
I.A.L.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 58 | 26 | 2,142 | 162 | -82.97571 | 24.287 | 298.15 | 0.444 | 13.859 | -4.132 |
MeN.N.G.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 59 | 33 | 744 | 353 | -102.25991 | 20.153 | 298.15 | 0.754 | 8.461 | -2.523 |
S.G.MeT.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 54 | 26 | 1,153 | 226 | -84.76583 | 34.066 | 298.15 | 0.406 | 11.46 | -3.417 |
Y.N.L.Mef | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 77 | 40 | 3,263 | 1,259 | -120.15547 | 19.694 | 298.15 | 0.544 | 11.871 | -3.539 |
L.C.L.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 28 | 4,091 | 604 | -89.38785 | 26.078 | 298.15 | 0.577 | 14.025 | -4.181 |
Mev.Y.MeV.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 78 | 36 | 4,551 | 316 | -111.4427 | 27.469 | 298.15 | 0.447 | 15.491 | -4.619 |
N.f.f.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 61 | 34 | 582 | 311 | -100.24113 | 12.838 | 298.15 | 0.815 | 9.564 | -2.852 |
C.V.F.N | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 32 | 1,093 | 405 | -98.10265 | 47.142 | 298.15 | 0.529 | 8.894 | -2.652 |
A.c.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 1,207 | 106 | -76.72379 | 10.472 | 298.15 | 0.579 | 13.042 | -3.889 |
c.C.Y.MeW | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 70 | 39 | 2,755 | 1,924 | -115.22421 | 3.718 | 298.15 | 0.904 | 13.114 | -3.91 |
w.c.l.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 36 | 4,612 | 2,556 | -108.85222 | 3.034 | 298.15 | 0.828 | 15.095 | -4.501 |
MeG.Q.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C1=O | 4 | 60 | 29 | 1,356 | 352 | -93.5368 | 43.586 | 298.15 | 0.365 | 11.104 | -3.311 |
Y.G.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 823 | 470 | -109.6358 | 13.585 | 298.15 | 0.818 | 10.265 | -3.061 |
Y.A.T.MeG | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 29 | 836 | 152 | -90.17055 | 41.016 | 298.15 | 0.584 | 11.002 | -3.28 |
C.Q.MeC.MeG | CN1CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C1=O | 4 | 52 | 27 | 968 | 309 | -86.46039 | 36.472 | 298.15 | 0.86 | 9.252 | -2.759 |
P.MeS.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 58 | 28 | 1,734 | 352 | -90.09497 | 14.073 | 298.15 | 0.595 | 12.434 | -3.707 |
G.l.N.C | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 983 | 333 | -83.2135 | 28.377 | 298.15 | 0.618 | 8.939 | -2.665 |
C.Mev.W.S | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 65 | 34 | 3,008 | 1,392 | -103.41173 | 6.45 | 298.15 | 0.757 | 12.917 | -3.851 |
I.V.T.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 30 | 4,631 | 896 | -97.4386 | 22.201 | 298.15 | 0.504 | 13.496 | -4.024 |
Mei.MeL.N.T | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 72 | 33 | 3,949 | 965 | -106.19693 | 39.755 | 298.15 | 0.436 | 13.408 | -3.998 |
I.V.P.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 31 | 4,593 | 680 | -97.79726 | 9.754 | 298.15 | 0.717 | 14.791 | -4.41 |
S.I.Mew.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 35 | 3,267 | 1,713 | -106.57696 | 9.518 | 298.15 | 0.828 | 12.684 | -3.782 |
N.MeL.t.MeL | CC(C)C[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 72 | 33 | 5,872 | 1,404 | -106.1999 | 18.244 | 298.15 | 0.709 | 13.708 | -4.087 |
P.P.Y.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 73 | 40 | 1,056 | 755 | -116.21684 | 6.159 | 298.15 | 1.039 | 10.395 | -3.099 |
Q.Q.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 31 | 943 | 658 | -100.11177 | 18.265 | 298.15 | 1.017 | 8.969 | -2.674 |
p.C.T.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 59 | 30 | 1,609 | 738 | -95.76866 | 19.136 | 298.15 | 0.799 | 10.095 | -3.01 |
Q.V.MeT.MeT | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 67 | 32 | 2,232 | 320 | -103.93345 | 63.612 | 298.15 | 0.391 | 11.131 | -3.319 |
c.MeT.W.N | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N1C | 4 | 66 | 36 | 1,194 | 452 | -109.91417 | 27.186 | 298.15 | 0.658 | 9.159 | -2.731 |
G.N.W.Mei | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 67 | 35 | 1,751 | 671 | -105.75955 | 20.701 | 298.15 | 0.622 | 11.609 | -3.461 |
V.C.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 29 | 4,158 | 728 | -92.55428 | 21.721 | 298.15 | 0.727 | 14.195 | -4.232 |
F.P.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 591 | 108 | -95.84072 | 24.776 | 298.15 | 0.44 | 9.981 | -2.976 |
P.A.C.y | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 30 | 846 | 370 | -91.51083 | 10.231 | 298.15 | 0.596 | 10.347 | -3.085 |
MeW.MeS.a.MeA | C[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 64 | 33 | 2,725 | 294 | -100.16196 | 30.711 | 298.15 | 0.587 | 13.268 | -3.956 |
G.MeT.C.MeF | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 4 | 58 | 30 | 1,545 | 232 | -92.49994 | 11.394 | 298.15 | 0.48 | 12.927 | -3.854 |
N.P.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 32 | 995 | 427 | -101.29419 | 34.616 | 298.15 | 0.574 | 8.398 | -2.504 |
Met.F.P.n | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 65 | 34 | 1,675 | 381 | -104.24838 | 26.637 | 298.15 | 0.984 | 11.163 | -3.328 |
a.Y.F.Y | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 1,273 | 439 | -116.79586 | 17.459 | 298.15 | 0.754 | 11.724 | -3.496 |
C.L.F.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 2,757 | 1,534 | -114.2377 | 6.988 | 298.15 | 1.077 | 13.468 | -4.015 |
w.L.w.T | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 3,986 | 2,155 | -125.97348 | 9.121 | 298.15 | 0.928 | 13.912 | -4.148 |
f.V.C.f | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 35 | 2,169 | 883 | -103.32903 | 15.18 | 298.15 | 0.586 | 11.753 | -3.504 |
MeT.MeT.V.Q | CC(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](CCC(N)=O)NC1=O | 4 | 67 | 32 | 1,574 | 228 | -103.93521 | 39.847 | 298.15 | 0.265 | 12.049 | -3.592 |
A.S.MeC.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 4 | 49 | 26 | 192 | 37 | -84.11635 | 78.487 | 298.15 | 0.289 | 5.816 | -1.734 |
Y.MeF.W.Q | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 85 | 47 | 3,182 | 2,072 | -136.45106 | 6.508 | 298.15 | 1.125 | 13.063 | -3.895 |
MeW.V.MeW.C | CC(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)C1=O | 4 | 81 | 43 | 3,371 | 1,546 | -125.14567 | 29.246 | 298.15 | 0.624 | 12.527 | -3.735 |
MeS.N.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 31 | 1,250 | 538 | -100.92796 | 17.049 | 298.15 | 0.639 | 9.788 | -2.918 |
S.W.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 1,751 | 736 | -100.16823 | 12.833 | 298.15 | 0.61 | 12.343 | -3.68 |
L.A.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 64 | 28 | 2,191 | 161 | -89.31026 | 33.667 | 298.15 | 0.387 | 13.331 | -3.975 |
Q.Y.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 830 | 430 | -111.76664 | 51.672 | 298.15 | 0.63 | 8.928 | -2.662 |
G.p.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)CNC1=O | 4 | 64 | 32 | 2,057 | 367 | -97.75831 | 7.806 | 298.15 | 0.525 | 12.962 | -3.865 |
S.G.MeA.Mef | C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 4 | 54 | 28 | 880 | 118 | -86.08656 | 30.476 | 298.15 | 0.273 | 10.964 | -3.269 |
q.c.Y.S | NC(=O)CC[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 4 | 60 | 33 | 921 | 697 | -103.07637 | 16.29 | 298.15 | 1.085 | 8.619 | -2.57 |
S.L.Mef.a | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 63 | 31 | 2,879 | 624 | -95.58748 | 24.528 | 298.15 | 0.497 | 13.207 | -3.938 |
W.Y.P.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 41 | 942 | 715 | -120.55992 | 7.291 | 298.15 | 0.905 | 9.613 | -2.866 |
N.Q.Mey.N | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 69 | 38 | 802 | 429 | -118.25938 | 29.983 | 298.15 | 0.533 | 7.738 | -2.307 |
q.L.F.P | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 35 | 1,989 | 911 | -106.51538 | 12.502 | 298.15 | 0.745 | 11.87 | -3.539 |
S.MeI.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CO)NC1=O | 4 | 66 | 30 | 2,699 | 542 | -97.43374 | 47.426 | 298.15 | 0.521 | 12.12 | -3.614 |
G.Mel.Y.N | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 64 | 33 | 2,072 | 637 | -102.0995 | 13.474 | 298.15 | 0.455 | 11.979 | -3.572 |
N.Y.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 33 | 1,454 | 765 | -102.99543 | 17.525 | 298.15 | 0.616 | 10.429 | -3.109 |
Mey.MeL.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 82 | 39 | 6,779 | 2,638 | -121.096 | 29.742 | 298.15 | 0.538 | 13.468 | -4.016 |
Q.W.A.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 39 | 1,723 | 997 | -114.3198 | 9.025 | 298.15 | 0.753 | 10.862 | -3.238 |
L.N.I.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 74 | 33 | 5,882 | 1,745 | -105.30076 | 15.343 | 298.15 | 0.416 | 14.917 | -4.447 |
S.I.P.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 29 | 632 | 229 | -92.52148 | 20.766 | 298.15 | 0.475 | 9.079 | -2.707 |
MeQ.P.MeC.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 67 | 32 | 3,849 | 951 | -101.20945 | 21.607 | 298.15 | 0.658 | 12.934 | -3.856 |
T.MeS.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 1,896 | 251 | -95.16976 | 36.749 | 298.15 | 0.573 | 12.685 | -3.782 |
P.T.Mev.Y | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 68 | 34 | 2,237 | 357 | -104.99624 | 14.814 | 298.15 | 0.416 | 12.61 | -3.76 |
A.W.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 61 | 32 | 692 | 287 | -97.00254 | 43.488 | 298.15 | 0.529 | 9.821 | -2.928 |
V.V.A.MeC | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC1=O | 4 | 56 | 26 | 1,815 | 157 | -83.05384 | 26.685 | 298.15 | 0.251 | 12.29 | -3.664 |
w.w.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 2,559 | 1,358 | -118.73765 | 25.145 | 298.15 | 0.758 | 11.511 | -3.432 |
Mei.A.Meq.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)CC)N(C)C1=O | 4 | 71 | 32 | 4,202 | 617 | -102.13045 | 49.492 | 298.15 | 0.491 | 13.216 | -3.94 |
Mes.a.N.MeL | CC(C)C[C@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 60 | 29 | 2,182 | 281 | -93.52407 | 36.92 | 298.15 | 0.313 | 12.175 | -3.63 |
MeC.C.G.S | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CS | 4 | 43 | 23 | 886 | 405 | -74.52287 | 10.771 | 298.15 | 0.854 | 9.474 | -2.825 |
N.l.G.Q | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 57 | 29 | 1,368 | 718 | -92.79577 | 25.017 | 298.15 | 0.875 | 10.048 | -2.996 |
Y.F.Q.MeL | CC(C)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)N1C | 4 | 80 | 41 | 4,722 | 2,106 | -123.32214 | 16.504 | 298.15 | 0.581 | 12.64 | -3.769 |
C.C.G.F | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 49 | 27 | 632 | 424 | -82.18191 | 4.163 | 298.15 | 0.633 | 9.813 | -2.926 |
L.q.C.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 1,177 | 490 | -94.87779 | 29.08 | 298.15 | 0.547 | 8.65 | -2.579 |
V.I.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 34 | 2,175 | 556 | -104.35637 | 35.924 | 298.15 | 0.681 | 12.512 | -3.73 |
F.I.A.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 59 | 29 | 1,386 | 164 | -88.3626 | 24.233 | 298.15 | 0.37 | 12.919 | -3.852 |
T.Q.MeY.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 36 | 2,626 | 868 | -111.49302 | 9.776 | 298.15 | 0.974 | 13.262 | -3.954 |
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