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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
s.V.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 30 | 2,128 | 770 | -96.70188 | 51.63 | 298.15 | 0.605 | 10.904 | -3.251 |
MeL.c.A.Meq | CC(C)C[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 63 | 30 | 4,535 | 923 | -95.88134 | 24.525 | 298.15 | 0.458 | 12.357 | -3.684 |
y.W.F.y | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 86 | 49 | 2,581 | 1,586 | -139.42229 | 4.082 | 298.15 | 0.939 | 13.36 | -3.983 |
G.F.S.MeI | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 60 | 30 | 1,886 | 570 | -92.41754 | 46.355 | 298.15 | 0.513 | 11.129 | -3.318 |
Mef.I.F.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 89 | 46 | 4,078 | 1,174 | -132.21431 | 47.443 | 298.15 | 0.429 | 12.753 | -3.802 |
p.Q.MeQ.Men | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 68 | 35 | 1,050 | 388 | -110.95563 | 21.109 | 298.15 | 0.476 | 9.051 | -2.699 |
MeS.G.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)N(C)C1=O | 4 | 54 | 26 | 1,234 | 217 | -84.76624 | 37.367 | 298.15 | 0.358 | 11.351 | -3.384 |
T.T.T.A | 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 | 52 | 26 | 550 | 68 | -85.67494 | 58.236 | 298.15 | 0.326 | 9.923 | -2.959 |
Y.f.t.G | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 62 | 34 | 442 | 162 | -101.89304 | 26.151 | 298.15 | 0.404 | 8.951 | -2.669 |
t.Y.p.A | 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 | 709 | 173 | -95.50212 | 23.374 | 298.15 | 0.458 | 10.36 | -3.089 |
L.Q.T.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 1,731 | 341 | -93.53866 | 41.912 | 298.15 | 0.334 | 10.614 | -3.165 |
W.C.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 56 | 31 | 518 | 516 | -92.00489 | 4.133 | 298.15 | 0.942 | 9.488 | -2.829 |
F.V.N.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 31 | 1,261 | 326 | -94.85655 | 27.808 | 298.15 | 0.674 | 11.62 | -3.464 |
Q.V.A.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 54 | 27 | 1,541 | 387 | -86.3837 | 28.058 | 298.15 | 0.635 | 10.031 | -2.991 |
I.l.W.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 75 | 36 | 5,018 | 1,242 | -108.77339 | 13.685 | 298.15 | 0.665 | 14.949 | -4.457 |
P.C.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 1,883 | 735 | -97.84502 | 21.953 | 298.15 | 0.857 | 10.976 | -3.272 |
A.I.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 964 | 245 | -90.3662 | 32.283 | 298.15 | 0.536 | 9.892 | -2.949 |
T.Q.A.W | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 35 | 458 | 260 | -106.67065 | 50.58 | 298.15 | 0.477 | 7.319 | -2.182 |
N.V.C.p | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 1,162 | 487 | -88.54151 | 11.625 | 298.15 | 0.88 | 10.775 | -3.213 |
P.Men.Mev.MeA | CC(C)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 63 | 30 | 2,530 | 79 | -94.79221 | 34.06 | 298.15 | 0.428 | 14.126 | -4.212 |
a.p.Y.Mew | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 4 | 72 | 39 | 924 | 251 | -114.06253 | 29.404 | 298.15 | 0.604 | 9.963 | -2.97 |
N.T.V.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 54 | 27 | 742 | 161 | -87.20414 | 74.931 | 298.15 | 0.301 | 9.464 | -2.822 |
W.L.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 83 | 42 | 7,942 | 3,008 | -124.57021 | 3.812 | 298.15 | 1.016 | 15.633 | -4.661 |
F.Mec.L.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 67 | 33 | 4,946 | 1,085 | -101.18781 | 12.743 | 298.15 | 0.981 | 14.978 | -4.466 |
Y.Mei.N.F | 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](Cc2ccc(O)cc2)C(=O)N1C | 4 | 77 | 40 | 3,417 | 1,211 | -120.15311 | 12.152 | 298.15 | 0.629 | 13.4 | -3.995 |
L.y.F.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 39 | 4,848 | 1,191 | -116.83378 | 9.196 | 298.15 | 0.699 | 15.48 | -4.615 |
G.V.F.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 29 | 975 | 129 | -88.36423 | 37.461 | 298.15 | 0.362 | 11.327 | -3.377 |
T.T.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 2,278 | 632 | -97.60215 | 27.686 | 298.15 | 0.659 | 10.898 | -3.249 |
A.C.L.Mes | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 54 | 26 | 2,272 | 660 | -83.9473 | 29.166 | 298.15 | 0.726 | 12.612 | -3.76 |
T.P.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 1,701 | 430 | -90.09548 | 20.828 | 298.15 | 0.805 | 12.208 | -3.64 |
C.S.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 43 | 23 | 185 | 99 | -75.34476 | 30.663 | 298.15 | 0.365 | 5.755 | -1.716 |
I.T.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 73 | 35 | 3,127 | 1,001 | -109.17305 | 15.542 | 298.15 | 0.593 | 13.779 | -4.108 |
L.F.N.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 1,380 | 202 | -98.02577 | 52.362 | 298.15 | 0.635 | 10.742 | -3.203 |
G.a.L.MeL | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 58 | 26 | 2,687 | 119 | -82.97381 | 17.553 | 298.15 | 0.499 | 14.622 | -4.36 |
T.P.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 2,594 | 717 | -100.92056 | 18.433 | 298.15 | 0.917 | 12.82 | -3.822 |
Q.MeF.MeC.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 76 | 37 | 4,885 | 1,421 | -113.93424 | 35.577 | 298.15 | 0.847 | 13.054 | -3.892 |
N.V.c.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 29 | 2,907 | 1,156 | -92.715 | 13.061 | 298.15 | 0.824 | 12.755 | -3.803 |
C.V.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 25 | 894 | 97 | -79.88942 | 45.447 | 298.15 | 0.294 | 11.401 | -3.399 |
Y.W.MeY.F | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 89 | 50 | 3,492 | 1,860 | -142.58755 | 4.335 | 298.15 | 0.743 | 14.089 | -4.201 |
G.I.S.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 44 | 22 | 290 | 75 | -71.19809 | 40.324 | 298.15 | 0.387 | 7.468 | -2.227 |
Q.S.Mef.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 68 | 35 | 1,801 | 666 | -109.31647 | 69.756 | 298.15 | 0.499 | 9.944 | -2.965 |
I.Q.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](CCC(N)=O)NC1=O | 4 | 72 | 34 | 1,168 | 395 | -108.63856 | 50.255 | 298.15 | 0.33 | 11.2 | -3.339 |
F.G.V.MeW | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 70 | 37 | 1,608 | 338 | -107.8265 | 30.08 | 298.15 | 0.729 | 12.201 | -3.638 |
MeF.Q.W.MeS | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CO | 4 | 78 | 42 | 1,125 | 538 | -124.7152 | 38.009 | 298.15 | 0.552 | 9.511 | -2.836 |
MeL.V.Q.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 77 | 34 | 5,610 | 1,660 | -108.46633 | 37.068 | 298.15 | 0.304 | 13.473 | -4.017 |
Mew.l.N.Mef | CC(C)C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 83 | 43 | 4,975 | 1,688 | -126.98588 | 20.417 | 298.15 | 0.589 | 13.689 | -4.081 |
i.L.N.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 29 | 2,888 | 642 | -92.63625 | 22.723 | 298.15 | 0.588 | 13.643 | -4.068 |
S.w.V.P | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 34 | 1,107 | 485 | -102.32602 | 20.191 | 298.15 | 0.831 | 10.327 | -3.079 |
MeQ.N.Mec.MeY | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CS | 4 | 72 | 38 | 3,452 | 814 | -118.1747 | 23.466 | 298.15 | 0.506 | 11.8 | -3.518 |
t.I.G.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 54 | 27 | 1,530 | 471 | -87.20157 | 24.566 | 298.15 | 0.77 | 10.997 | -3.279 |
S.MeF.n.G | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 55 | 30 | 363 | 133 | -92.58151 | 54.907 | 298.15 | 0.684 | 7.041 | -2.099 |
C.S.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 1,151 | 408 | -86.10174 | 21.965 | 298.15 | 0.985 | 10.442 | -3.113 |
V.Mel.L.C | 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](CS)NC1=O | 4 | 68 | 30 | 6,125 | 1,972 | -95.71998 | 10.776 | 298.15 | 0.53 | 14.639 | -4.365 |
P.A.MeN.MeA | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 54 | 27 | 810 | 38 | -85.29078 | 61.387 | 298.15 | 0.409 | 10.835 | -3.23 |
l.C.V.A | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 26 | 1,723 | 181 | -83.05813 | 20.287 | 298.15 | 0.566 | 13.324 | -3.972 |
I.Q.N.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 33 | 1,651 | 621 | -105.46494 | 41.607 | 298.15 | 0.418 | 10.787 | -3.216 |
MeI.N.T.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 64 | 32 | 1,659 | 327 | -103.19557 | 36.92 | 298.15 | 0.551 | 11.63 | -3.467 |
Q.G.N.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 62 | 35 | 221 | 219 | -105.92958 | 45.487 | 298.15 | 1.08 | 5.183 | -1.545 |
F.V.Mes.Mes | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 64 | 32 | 2,585 | 380 | -99.65247 | 30.023 | 298.15 | 0.592 | 12.395 | -3.696 |
S.S.MeN.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 26 | 150 | 46 | -84.92857 | 97.539 | 298.15 | 0.082 | 4.686 | -1.397 |
W.V.q.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 1,780 | 1,098 | -111.09422 | 22.54 | 298.15 | 0.591 | 10.65 | -3.175 |
A.V.MeQ.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 57 | 28 | 1,329 | 273 | -90.36595 | 79.749 | 298.15 | 0.368 | 9.332 | -2.782 |
N.V.F.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 30 | 467 | 147 | -91.68997 | 51.845 | 298.15 | 0.53 | 8.821 | -2.63 |
C.P.G.MeW | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 59 | 32 | 528 | 257 | -95.17508 | 21.666 | 298.15 | 0.837 | 8.028 | -2.393 |
F.L.Mei.MeY | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 85 | 41 | 8,425 | 1,583 | -123.1545 | 18.367 | 298.15 | 0.656 | 15.658 | -4.668 |
A.N.Mew.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 70 | 36 | 2,942 | 1,284 | -108.93046 | 19.408 | 298.15 | 0.576 | 12.695 | -3.785 |
G.Y.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 34 | 633 | 252 | -101.89325 | 32.456 | 298.15 | 0.538 | 9.1 | -2.713 |
L.I.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 62 | 29 | 3,674 | 791 | -92.63417 | 9.453 | 298.15 | 0.739 | 13.847 | -4.129 |
Mel.I.A.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 67 | 29 | 3,949 | 543 | -92.4756 | 25.448 | 298.15 | 0.392 | 13.68 | -4.079 |
G.i.T.MeS | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,947 | 351 | -84.76535 | 35.216 | 298.15 | 0.533 | 11.854 | -3.534 |
C.MeN.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 505 | 116 | -86.38196 | 30.268 | 298.15 | 0.363 | 9.817 | -2.927 |
C.N.s.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 1,661 | 922 | -90.44281 | 15.184 | 298.15 | 0.784 | 10.736 | -3.201 |
P.C.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 1,445 | 781 | -104.67886 | 33.85 | 298.15 | 0.893 | 9.508 | -2.835 |
N.F.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 67 | 34 | 1,932 | 804 | -105.2556 | 17.395 | 298.15 | 0.741 | 12.183 | -3.632 |
I.T.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 77 | 40 | 2,233 | 983 | -118.22522 | 18.222 | 298.15 | 0.599 | 12.554 | -3.743 |
C.N.MeW.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 71 | 37 | 3,008 | 1,375 | -112.17565 | 13.248 | 298.15 | 0.644 | 12.021 | -3.584 |
I.Mew.Mev.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 85 | 42 | 6,590 | 1,347 | -123.65535 | 25.013 | 298.15 | 0.445 | 14.279 | -4.257 |
F.N.S.C | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 807 | 628 | -95.82868 | 12.495 | 298.15 | 1.007 | 8.886 | -2.649 |
T.MeL.MeY.MeY | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 84 | 42 | 5,288 | 928 | -128.13416 | 21.553 | 298.15 | 0.575 | 14.712 | -4.386 |
F.Y.MeL.f | CC(C)C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 83 | 43 | 5,331 | 1,824 | -125.37942 | 4.772 | 298.15 | 0.866 | 14.57 | -4.344 |
I.F.V.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 2,802 | 622 | -101.92404 | 38.901 | 298.15 | 0.346 | 12.851 | -3.832 |
T.Meq.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 1,791 | 860 | -112.50027 | 53.335 | 298.15 | 0.392 | 10.07 | -3.002 |
P.L.A.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 1,808 | 210 | -85.13295 | 38.806 | 298.15 | 0.609 | 12.102 | -3.608 |
P.A.A.MeA | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 213 | 6 | -72.46514 | 76.122 | 298.15 | 0.171 | 9.846 | -2.935 |
p.T.Q.I | 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]2CCCN2C1=O | 4 | 64 | 31 | 2,074 | 897 | -98.86144 | 28.847 | 298.15 | 0.546 | 10.769 | -3.211 |
y.Y.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 45 | 1,270 | 542 | -130.87305 | 8.127 | 298.15 | 0.779 | 12.17 | -3.629 |
S.Q.S.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 27 | 396 | 392 | -88.17254 | 13.068 | 298.15 | 0.76 | 6.591 | -1.965 |
G.Mel.Q.F | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 4 | 66 | 33 | 2,105 | 714 | -101.18771 | 18.937 | 298.15 | 0.515 | 11.5 | -3.429 |
P.S.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 660 | 241 | -95.69507 | 40.317 | 298.15 | 0.542 | 7.986 | -2.381 |
Q.Mew.C.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 66 | 36 | 1,296 | 882 | -109.0913 | 14.845 | 298.15 | 1.244 | 10.142 | -3.024 |
c.A.C.G | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 39 | 21 | 293 | 135 | -67.29685 | 35.712 | 298.15 | 1.039 | 7.707 | -2.298 |
Mel.c.MeV.a | CC(C)C[C@@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N1C | 4 | 62 | 28 | 3,123 | 151 | -89.38758 | 17.589 | 298.15 | 0.577 | 14.744 | -4.396 |
Men.c.Mec.P | CN1C(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 4 | 56 | 29 | 883 | 228 | -91.7806 | 28.592 | 298.15 | 0.842 | 9.676 | -2.885 |
s.V.T.C | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 26 | 1,156 | 342 | -84.85217 | 23.281 | 298.15 | 0.499 | 10.309 | -3.074 |
MeI.L.V.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 67 | 29 | 3,096 | 235 | -92.47485 | 44.89 | 298.15 | 0.356 | 14.122 | -4.21 |
G.MeV.T.S | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 4 | 51 | 25 | 404 | 30 | -81.60162 | 89.683 | 298.15 | 0.176 | 9.065 | -2.703 |
N.Mec.C.C | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]1CS | 4 | 50 | 27 | 1,204 | 710 | -86.53772 | 16.205 | 298.15 | 1.067 | 9.376 | -2.795 |
W.i.Mei.T | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)CC)N(C)C1=O | 4 | 79 | 38 | 3,574 | 974 | -116.00371 | 37.286 | 298.15 | 0.451 | 13.453 | -4.011 |
MeF.q.F.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 71 | 38 | 722 | 308 | -113.81172 | 70.009 | 298.15 | 0.51 | 7.349 | -2.191 |
Q.L.Y.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 1,130 | 507 | -110.59824 | 30.652 | 298.15 | 0.565 | 9.176 | -2.736 |
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