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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Meq.P.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 64 | 31 | 3,776 | 1,718 | -98.03664 | 10.353 | 298.15 | 0.948 | 12.618 | -3.762 |
S.P.Mec.F | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 4 | 59 | 31 | 1,432 | 589 | -94.66126 | 6.536 | 298.15 | 0.717 | 11.382 | -3.393 |
Men.N.W.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 75 | 42 | 1,623 | 1,025 | -123.98001 | 8.11 | 298.15 | 0.847 | 11.387 | -3.395 |
T.S.A.Y | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 30 | 628 | 229 | -94.23478 | 26.585 | 298.15 | 0.461 | 8.937 | -2.665 |
L.Mey.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 83 | 41 | 4,918 | 1,488 | -124.07264 | 21.952 | 298.15 | 0.673 | 13.76 | -4.103 |
S.W.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 992 | 579 | -104.23129 | 17.546 | 298.15 | 0.819 | 10.566 | -3.15 |
C.S.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 27 | 473 | 441 | -87.35589 | 19.059 | 298.15 | 0.777 | 5.899 | -1.759 |
T.P.q.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 30 | 1,246 | 501 | -96.59421 | 24.405 | 298.15 | 0.895 | 10.165 | -3.031 |
I.W.y.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 1,879 | 958 | -119.13434 | 12.681 | 298.15 | 0.728 | 11.782 | -3.513 |
W.L.Q.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 80 | 42 | 1,306 | 868 | -123.82217 | 27.877 | 298.15 | 0.651 | 10.458 | -3.118 |
G.N.G.MeS | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CO | 4 | 42 | 23 | 151 | 70 | -74.52567 | 42.872 | 298.15 | 0.488 | 5.502 | -1.64 |
Y.Mef.S.MeW | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 82 | 45 | 3,348 | 1,066 | -130.85344 | 42.14 | 298.15 | 0.989 | 12.033 | -3.588 |
L.Y.V.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 2,957 | 647 | -104.09806 | 12.009 | 298.15 | 0.808 | 12.762 | -3.805 |
Q.c.Y.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 4 | 60 | 33 | 1,589 | 1,371 | -102.2612 | 5.134 | 298.15 | 1.177 | 11.221 | -3.346 |
V.L.F.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 30 | 1,580 | 211 | -91.53074 | 31.174 | 298.15 | 0.538 | 12.282 | -3.662 |
Mes.y.Mel.MeC | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 35 | 5,075 | 1,443 | -109.23951 | 7.257 | 298.15 | 0.545 | 14.207 | -4.236 |
C.V.f.Mec | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 2,923 | 866 | -94.85234 | 30.269 | 298.15 | 0.939 | 12.139 | -3.619 |
MeA.C.F.C | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 55 | 29 | 1,114 | 330 | -88.51957 | 19.742 | 298.15 | 0.653 | 10.791 | -3.217 |
N.S.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 432 | 181 | -100.02881 | 49.821 | 298.15 | 0.534 | 7.539 | -2.248 |
S.P.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 58 | 28 | 1,860 | 507 | -90.09638 | 21.04 | 298.15 | 0.745 | 11.727 | -3.496 |
MeC.MeN.c.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CS | 4 | 56 | 30 | 750 | 221 | -96.12279 | 39.978 | 298.15 | 0.798 | 8.862 | -2.642 |
A.MeN.Mev.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 4 | 68 | 31 | 3,006 | 79 | -98.96903 | 57.795 | 298.15 | 0.329 | 14.439 | -4.305 |
G.Y.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 37 | 2,319 | 584 | -111.40253 | 17.251 | 298.15 | 0.553 | 13.067 | -3.896 |
A.T.Y.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 380 | 101 | -95.49783 | 41.021 | 298.15 | 0.426 | 7.77 | -2.317 |
C.MeS.A.T | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 25 | 862 | 191 | -81.68113 | 25.774 | 298.15 | 0.246 | 9.904 | -2.953 |
p.Q.P.N | NC(=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 31 | 403 | 393 | -97.11445 | 13.335 | 298.15 | 0.929 | 7.116 | -2.122 |
G.Met.MeI.y | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 67 | 33 | 2,957 | 552 | -102.83222 | 34.171 | 298.15 | 0.552 | 13.663 | -4.074 |
N.Q.Mey.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 37 | 582 | 187 | -115.83288 | 32.635 | 298.15 | 0.336 | 8.846 | -2.638 |
MeY.l.MeI.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(C)C)C(=O)N1C | 4 | 82 | 39 | 6,152 | 2,213 | -121.09918 | 15.347 | 298.15 | 0.83 | 13.722 | -4.091 |
P.Q.S.Mew | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 37 | 809 | 542 | -111.98762 | 21.463 | 298.15 | 0.843 | 8.067 | -2.405 |
S.I.L.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 29 | 2,290 | 651 | -94.26877 | 26.826 | 298.15 | 0.574 | 12.794 | -3.815 |
P.I.MeA.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O | 4 | 65 | 29 | 2,895 | 481 | -91.46424 | 46.758 | 298.15 | 0.512 | 12.775 | -3.809 |
Mey.n.Q.t | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 37 | 2,567 | 1,224 | -115.82966 | 27.064 | 298.15 | 0.865 | 11.003 | -3.28 |
Y.V.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 32 | 1,260 | 318 | -99.67112 | 38.877 | 298.15 | 0.442 | 11.354 | -3.385 |
Y.F.P.Y | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 76 | 42 | 1,638 | 795 | -122.11715 | 10.028 | 298.15 | 1.018 | 11.833 | -3.528 |
W.Meq.MeA.L | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 38 | 7,535 | 2,344 | -115.26201 | 22.001 | 298.15 | 0.55 | 14.031 | -4.183 |
MeA.C.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C1=O | 4 | 54 | 26 | 2,945 | 1,009 | -83.12912 | 8.456 | 298.15 | 0.676 | 13.567 | -4.045 |
MeS.G.Mei.MeT | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CO)C(=O)NCC(=O)N1C | 4 | 60 | 28 | 2,921 | 310 | -91.09158 | 50.167 | 298.15 | 0.416 | 12.945 | -3.86 |
MeF.MeF.F.Mev | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 85 | 43 | 4,149 | 230 | -124.46709 | 38.388 | 298.15 | 0.332 | 15.208 | -4.534 |
C.Mey.G.G | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 49 | 27 | 436 | 181 | -83.0117 | 12.692 | 298.15 | 0.596 | 9.62 | -2.868 |
MeF.c.G.S | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 52 | 28 | 410 | 165 | -86.16469 | 35.932 | 298.15 | 0.634 | 7.717 | -2.301 |
n.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](CC(N)=O)NC1=O | 4 | 63 | 31 | 1,756 | 647 | -99.13136 | 53.822 | 298.15 | 0.37 | 10.312 | -3.074 |
A.C.MeF.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 58 | 31 | 1,101 | 274 | -94.93281 | 33.817 | 298.15 | 0.697 | 10.116 | -3.016 |
p.I.G.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC1=O | 4 | 54 | 26 | 415 | 85 | -80.94889 | 28.82 | 298.15 | 0.761 | 9.389 | -2.799 |
Y.Y.l.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 80 | 40 | 4,212 | 1,836 | -120.90617 | 15.644 | 298.15 | 0.879 | 14.234 | -4.244 |
S.W.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 1,930 | 930 | -107.39835 | 22.924 | 298.15 | 0.812 | 11.873 | -3.54 |
p.F.C.p | O=C1N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1 | 4 | 59 | 31 | 365 | 225 | -92.75183 | 7.509 | 298.15 | 0.874 | 9.448 | -2.817 |
C.I.G.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 54 | 27 | 453 | 152 | -86.38336 | 46.659 | 298.15 | 0.328 | 6.978 | -2.08 |
L.Mef.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 75 | 35 | 5,280 | 694 | -108.25987 | 23.154 | 298.15 | 0.553 | 14.597 | -4.352 |
G.C.y.y | O=C1CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N1 | 4 | 60 | 34 | 1,003 | 642 | -101.98101 | 6.228 | 298.15 | 0.868 | 11.18 | -3.333 |
l.F.a.n | CC(C)C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 1,824 | 361 | -98.0244 | 8.663 | 298.15 | 0.651 | 13.354 | -3.981 |
N.Y.W.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 80 | 46 | 1,466 | 1,229 | -134.19613 | 15.494 | 298.15 | 1.357 | 10.435 | -3.111 |
MeW.Mew.S.t | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 43 | 3,511 | 1,723 | -126.86272 | 11.775 | 298.15 | 0.663 | 13.017 | -3.881 |
A.I.V.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 33 | 4,105 | 473 | -101.93954 | 44.428 | 298.15 | 0.312 | 13.598 | -4.054 |
MeW.I.C.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 4 | 84 | 44 | 7,282 | 2,999 | -128.31131 | 14.859 | 298.15 | 0.847 | 14.849 | -4.427 |
Y.Mes.n.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 66 | 35 | 2,168 | 803 | -110.22354 | 11.793 | 298.15 | 0.415 | 11.765 | -3.508 |
F.P.Y.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 66 | 36 | 518 | 269 | -107.2137 | 33.196 | 298.15 | 0.681 | 7.226 | -2.155 |
G.F.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 30 | 948 | 230 | -90.51767 | 32.095 | 298.15 | 0.789 | 10.64 | -3.172 |
T.Q.I.L | 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](CC(C)C)NC1=O | 4 | 69 | 32 | 1,984 | 625 | -103.03738 | 44.357 | 298.15 | 0.485 | 12.065 | -3.597 |
f.P.A.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C | 4 | 66 | 32 | 1,817 | 163 | -96.85054 | 22 | 298.15 | 0.47 | 12.99 | -3.873 |
t.T.t.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 61 | 29 | 2,338 | 651 | -95.17808 | 35.918 | 298.15 | 0.497 | 11.865 | -3.537 |
s.L.l.W | 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 | 3,802 | 1,854 | -109.6736 | 12.017 | 298.15 | 0.758 | 13.812 | -4.118 |
MeW.N.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 71 | 37 | 2,683 | 1,330 | -112.99421 | 17.998 | 298.15 | 0.789 | 12.188 | -3.634 |
P.p.i.p | CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 61 | 29 | 529 | 91 | -89.44898 | 14.065 | 298.15 | 0.593 | 10.247 | -3.055 |
G.Y.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 1,566 | 653 | -98.93423 | 10.987 | 298.15 | 0.659 | 11.533 | -3.439 |
V.MeN.a.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 60 | 30 | 1,728 | 238 | -95.96703 | 28.614 | 298.15 | 0.564 | 11.802 | -3.519 |
V.W.C.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 41 | 2,254 | 1,537 | -118.81342 | 7.444 | 298.15 | 0.881 | 12.476 | -3.72 |
Y.MeC.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 2,700 | 1,159 | -98.9288 | 8.672 | 298.15 | 0.746 | 13.406 | -3.997 |
W.T.y.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 41 | 3,680 | 1,752 | -122.30343 | 8.96 | 298.15 | 0.665 | 13.954 | -4.16 |
C.S.V.MeT | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 55 | 27 | 1,270 | 242 | -88.016 | 32.062 | 298.15 | 0.402 | 10.829 | -3.229 |
V.G.MeQ.MeQ | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC1=O | 4 | 63 | 31 | 2,610 | 451 | -99.13025 | 33.134 | 298.15 | 0.694 | 12.119 | -3.613 |
W.P.f.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 40 | 1,649 | 443 | -117.21512 | 19.035 | 298.15 | 0.804 | 11.616 | -3.463 |
MeC.L.A.w | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 4,107 | 1,536 | -102.5142 | 2.662 | 298.15 | 0.699 | 14.923 | -4.449 |
L.N.G.p | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 600 | 162 | -85.29321 | 24.306 | 298.15 | 0.512 | 8.893 | -2.651 |
L.G.Mel.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CNC1=O | 4 | 65 | 30 | 4,005 | 1,322 | -95.80017 | 30.216 | 298.15 | 0.598 | 12.701 | -3.787 |
Mew.Q.T.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 85 | 46 | 2,658 | 1,198 | -135.6301 | 23.229 | 298.15 | 0.69 | 11.741 | -3.501 |
P.V.i.T | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 2,431 | 584 | -92.36607 | 14.568 | 298.15 | 0.572 | 12.558 | -3.744 |
s.Y.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 1,755 | 979 | -119.13459 | 14.908 | 298.15 | 0.753 | 11.237 | -3.35 |
P.MeT.S.G | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1C | 4 | 49 | 25 | 595 | 106 | -80.59131 | 13.334 | 298.15 | 0.709 | 10.747 | -3.204 |
MeV.MeY.C.G | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 4 | 61 | 31 | 2,853 | 463 | -95.68005 | 8.277 | 298.15 | 0.482 | 13.496 | -4.024 |
A.F.T.Mec | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 30 | 2,446 | 689 | -92.50436 | 15.064 | 298.15 | 0.575 | 12.911 | -3.849 |
q.Mey.V.MeL | CC(C)C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 79 | 38 | 5,227 | 1,190 | -117.93835 | 17.71 | 298.15 | 0.487 | 13.359 | -3.983 |
T.V.L.P | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 29 | 1,715 | 246 | -92.36455 | 41.514 | 298.15 | 0.42 | 11.675 | -3.481 |
Y.Mev.I.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 4 | 69 | 33 | 3,505 | 251 | -101.9418 | 18.168 | 298.15 | 0.28 | 14.068 | -4.194 |
C.MeQ.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 64 | 31 | 2,944 | 1,143 | -99.94582 | 17.55 | 298.15 | 0.665 | 12.566 | -3.747 |
G.S.G.Y | O=C1CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 46 | 26 | 108 | 64 | -80.6658 | 24.248 | 298.15 | 0.506 | 5.89 | -1.756 |
T.I.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 30 | 2,288 | 299 | -96.54233 | 32.858 | 298.15 | 0.44 | 13.016 | -3.881 |
V.V.T.MeN | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 30 | 1,538 | 242 | -96.70137 | 49.177 | 298.15 | 0.297 | 11.214 | -3.343 |
L.G.W.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 71 | 38 | 2,165 | 921 | -111.90545 | 7.83 | 298.15 | 0.885 | 13.405 | -3.997 |
C.Q.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 51 | 26 | 778 | 292 | -83.2157 | 56.541 | 298.15 | 0.49 | 7.139 | -2.128 |
A.A.N.C | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 45 | 24 | 843 | 219 | -76.88096 | 50.511 | 298.15 | 0.832 | 8.511 | -2.538 |
C.N.A.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 57 | 28 | 2,280 | 709 | -89.54565 | 38.199 | 298.15 | 0.569 | 10.571 | -3.152 |
W.MeW.MeW.MeA | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 91 | 50 | 2,907 | 692 | -141.36204 | 13.823 | 298.15 | 0.534 | 13.638 | -4.066 |
W.I.s.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O | 4 | 65 | 34 | 1,604 | 999 | -104.23027 | 14.055 | 298.15 | 0.699 | 10.604 | -3.162 |
A.P.N.f | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 31 | 196 | 49 | -93.85073 | 50.198 | 298.15 | 0.525 | 6.688 | -1.994 |
L.Men.P.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 64 | 32 | 2,127 | 665 | -101.28544 | 23.486 | 298.15 | 0.728 | 11.546 | -3.442 |
MeS.MeN.Mew.MeS | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 72 | 38 | 1,546 | 252 | -117.0523 | 32.509 | 298.15 | 0.572 | 12.249 | -3.652 |
MeI.S.T.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 69 | 31 | 2,413 | 287 | -100.59424 | 66.43 | 298.15 | 0.276 | 12.27 | -3.658 |
MeS.Y.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 70 | 34 | 2,730 | 782 | -106.00189 | 26.127 | 298.15 | 0.322 | 12.701 | -3.787 |
MeW.P.P.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 75 | 40 | 950 | 416 | -115.30728 | 18.843 | 298.15 | 1.009 | 10.255 | -3.058 |
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