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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
G.P.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 51 | 25 | 1,263 | 357 | -78.8753 | 17.984 | 298.15 | 0.976 | 10.807 | -3.222 |
T.L.P.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 34 | 2,009 | 561 | -104.9971 | 22.506 | 298.15 | 0.743 | 12.513 | -3.731 |
MeF.A.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 62 | 30 | 1,987 | 204 | -91.52877 | 29.245 | 298.15 | 0.488 | 13.757 | -4.102 |
F.L.N.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 31 | 1,314 | 484 | -94.85396 | 9.585 | 298.15 | 0.708 | 12.407 | -3.699 |
W.L.S.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 33 | 1,689 | 685 | -100.16819 | 9.695 | 298.15 | 0.803 | 12.26 | -3.655 |
G.N.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 54 | 28 | 568 | 190 | -89.62657 | 47.813 | 298.15 | 0.544 | 7.656 | -2.282 |
C.A.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,435 | 299 | -83.95335 | 17.614 | 298.15 | 0.624 | 12.159 | -3.625 |
q.l.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 76 | 37 | 8,216 | 3,943 | -114.76832 | 4.14 | 298.15 | 0.846 | 13.734 | -4.095 |
w.C.p.W | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 41 | 1,349 | 1,316 | -117.80949 | 1.626 | 298.15 | 0.979 | 11.467 | -3.419 |
G.G.I.q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 50 | 25 | 992 | 289 | -79.96679 | 25.048 | 298.15 | 0.951 | 10.302 | -3.072 |
MeG.F.G.C | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CS)C1=O | 4 | 48 | 26 | 407 | 129 | -78.93771 | 10.428 | 298.15 | 0.528 | 9.82 | -2.928 |
I.F.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 41 | 2,090 | 687 | -120.49279 | 28.204 | 298.15 | 0.672 | 13.083 | -3.901 |
W.Y.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 4 | 75 | 40 | 3,195 | 2,041 | -118.31624 | 5.833 | 298.15 | 0.868 | 13.797 | -4.114 |
MeS.T.MeT.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 65 | 33 | 2,026 | 361 | -103.72036 | 49.898 | 298.15 | 0.404 | 12.104 | -3.609 |
N.Mei.C.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 58 | 29 | 1,695 | 572 | -92.79155 | 29.662 | 298.15 | 0.718 | 10.329 | -3.08 |
Mef.P.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 63 | 31 | 1,876 | 199 | -93.68526 | 16.309 | 298.15 | 0.535 | 12.008 | -3.58 |
C.C.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 50 | 27 | 745 | 456 | -87.35828 | 19.636 | 298.15 | 0.64 | 7.562 | -2.254 |
L.N.F.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 32 | 2,439 | 512 | -98.02244 | 16.829 | 298.15 | 0.631 | 12.773 | -3.808 |
F.T.G.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 52 | 28 | 237 | 109 | -86.98894 | 69.129 | 298.15 | 0.389 | 5.596 | -1.668 |
Mel.F.Mel.W | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 88 | 43 | 8,028 | 1,856 | -126.8295 | 11.05 | 298.15 | 0.835 | 16.509 | -4.922 |
Y.V.N.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 72 | 39 | 1,988 | 927 | -117.89939 | 14.749 | 298.15 | 0.831 | 12.213 | -3.641 |
T.P.F.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 31 | 1,073 | 468 | -95.48181 | 25.652 | 298.15 | 1.014 | 9.661 | -2.88 |
P.S.T.MeN | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 56 | 29 | 531 | 148 | -93.42398 | 37.724 | 298.15 | 0.346 | 7.462 | -2.225 |
Y.MeQ.G.MeC | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CS | 4 | 62 | 33 | 1,228 | 459 | -102.17512 | 36.903 | 298.15 | 0.723 | 9.165 | -2.733 |
P.N.y.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 34 | 1,005 | 275 | -104.26136 | 19.774 | 298.15 | 0.573 | 10.074 | -3.004 |
Y.W.S.t | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 39 | 1,742 | 1,134 | -116.86618 | 8.735 | 298.15 | 0.983 | 11.699 | -3.488 |
w.MeF.s.W | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 82 | 46 | 2,701 | 1,542 | -131.35266 | 3.27 | 298.15 | 0.752 | 12.875 | -3.839 |
P.N.V.s | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 4 | 55 | 28 | 719 | 266 | -89.35713 | 46.853 | 298.15 | 0.689 | 8.181 | -2.439 |
N.T.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,074 | 322 | -90.44776 | 33.443 | 298.15 | 0.458 | 9.852 | -2.937 |
Mec.MeS.Q.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H]1CS | 4 | 69 | 37 | 2,399 | 1,261 | -113.07404 | 10.815 | 298.15 | 0.745 | 11.281 | -3.363 |
V.C.A.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 47 | 23 | 928 | 90 | -73.55458 | 17.523 | 298.15 | 0.449 | 11.909 | -3.551 |
L.W.V.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 41 | 5,093 | 1,892 | -120.49211 | 13.339 | 298.15 | 0.496 | 14.549 | -4.338 |
N.L.Q.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 29 | 806 | 399 | -92.79747 | 19.406 | 298.15 | 0.367 | 8.852 | -2.639 |
P.Q.C.c | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 1,095 | 1,067 | -88.62025 | 11.002 | 298.15 | 1.119 | 8.136 | -2.426 |
W.Q.F.G | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 38 | 901 | 734 | -111.15153 | 12.041 | 298.15 | 1.433 | 10.385 | -3.096 |
MeL.y.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 84 | 38 | 10,664 | 3,663 | -117.76842 | 12.282 | 298.15 | 0.726 | 16.049 | -4.785 |
V.P.s.W | 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 | 684 | 272 | -102.32691 | 29.746 | 298.15 | 0.718 | 9.18 | -2.737 |
Y.G.N.Meq | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CCC(N)=O | 4 | 62 | 34 | 1,679 | 925 | -105.42688 | 17.381 | 298.15 | 0.927 | 10.143 | -3.024 |
T.P.V.Y | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 1,608 | 500 | -101.83058 | 17.073 | 298.15 | 0.772 | 11.835 | -3.529 |
N.MeT.MeN.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 70 | 34 | 2,248 | 210 | -109.52611 | 39.732 | 298.15 | 0.349 | 12.914 | -3.85 |
N.T.V.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 1,206 | 509 | -109.83417 | 42.803 | 298.15 | 0.741 | 10.716 | -3.195 |
MeF.C.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 75 | 35 | 5,577 | 777 | -107.43956 | 9.203 | 298.15 | 0.614 | 15.02 | -4.478 |
I.L.A.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 64 | 28 | 2,742 | 215 | -89.31012 | 36.422 | 298.15 | 0.424 | 13.552 | -4.041 |
P.T.P.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 28 | 96 | 40 | -87.17831 | 18.863 | 298.15 | 0.362 | 6.711 | -2.001 |
V.MeA.L.W | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 35 | 3,985 | 1,202 | -105.60462 | 12.252 | 298.15 | 0.433 | 14.029 | -4.183 |
Meq.N.L.Meq | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 73 | 36 | 1,940 | 683 | -115.12681 | 30.325 | 298.15 | 0.644 | 11.804 | -3.519 |
MeQ.L.T.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 77 | 39 | 7,548 | 3,070 | -119.33344 | 11.221 | 298.15 | 0.988 | 14.715 | -4.387 |
W.L.y.MeC | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 41 | 4,930 | 2,610 | -121.47939 | 5.444 | 298.15 | 0.846 | 14.666 | -4.373 |
L.MeC.N.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 61 | 30 | 796 | 116 | -94.87997 | 49.047 | 298.15 | 0.605 | 9.908 | -2.954 |
G.Mei.Q.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 4 | 56 | 27 | 1,485 | 254 | -86.29781 | 25.3 | 298.15 | 0.259 | 11.487 | -3.425 |
S.Y.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 58 | 30 | 687 | 198 | -93.33738 | 29.103 | 298.15 | 0.309 | 9.798 | -2.921 |
MeI.Met.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 37 | 6,346 | 1,617 | -115.50162 | 14.204 | 298.15 | 0.514 | 15.263 | -4.551 |
P.I.N.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 30 | 2,750 | 584 | -94.87307 | 19.894 | 298.15 | 0.613 | 11.492 | -3.426 |
L.S.A.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 26 | 733 | 112 | -84.77278 | 39.039 | 298.15 | 0.347 | 11.41 | -3.402 |
MeI.Q.I.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@@H](C)CC)NC1=O | 4 | 77 | 34 | 4,295 | 940 | -108.46753 | 57.878 | 298.15 | 0.343 | 12.615 | -3.761 |
Y.T.S.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 34 | 1,306 | 793 | -107.06332 | 12.293 | 298.15 | 1.033 | 10.825 | -3.228 |
W.C.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 2,552 | 1,167 | -99.35003 | 7.23 | 298.15 | 0.88 | 13.546 | -4.039 |
L.A.N.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 62 | 29 | 1,796 | 143 | -92.63742 | 45.975 | 298.15 | 0.26 | 12.599 | -3.756 |
MeI.MeI.MeW.N | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 85 | 41 | 6,968 | 1,033 | -124.75391 | 25.931 | 298.15 | 0.386 | 14.935 | -4.453 |
I.C.Mey.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 3,001 | 889 | -95.67807 | 19.433 | 298.15 | 0.689 | 13.054 | -3.892 |
P.q.P.MeV | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 64 | 31 | 1,731 | 248 | -96.95187 | 44.55 | 298.15 | 0.679 | 10.355 | -3.087 |
y.T.V.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 61 | 31 | 1,263 | 190 | -96.50968 | 44.548 | 298.15 | 0.294 | 12.014 | -3.582 |
MeN.A.S.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 28 | 303 | 90 | -90.5265 | 52.052 | 298.15 | 0.417 | 7.061 | -2.105 |
G.P.s.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 51 | 25 | 570 | 146 | -79.69627 | 16.429 | 298.15 | 0.559 | 9.59 | -2.859 |
MeS.T.S.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 53 | 27 | 1,185 | 257 | -89.72479 | 40.946 | 298.15 | 0.643 | 10.156 | -3.028 |
Q.w.F.MeA | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 74 | 40 | 2,571 | 1,056 | -117.48947 | 20.517 | 298.15 | 0.863 | 11.662 | -3.477 |
Y.MeV.MeV.W | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 83 | 42 | 5,453 | 799 | -124.56566 | 8.284 | 298.15 | 0.424 | 13.834 | -4.125 |
Mey.A.S.Y | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 36 | 1,716 | 565 | -109.13403 | 27.525 | 298.15 | 0.703 | 10.968 | -3.27 |
V.Y.N.MeG | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 32 | 954 | 177 | -98.93658 | 47.823 | 298.15 | 0.44 | 10.111 | -3.015 |
T.C.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 46 | 24 | 680 | 233 | -78.51647 | 20.082 | 298.15 | 0.548 | 9.392 | -2.8 |
T.V.Mei.G | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 59 | 27 | 2,073 | 142 | -87.03795 | 39.867 | 298.15 | 0.261 | 12.156 | -3.624 |
N.L.S.c | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 1,529 | 773 | -90.44503 | 8.581 | 298.15 | 1.079 | 11.693 | -3.486 |
A.MeT.MeT.c | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 55 | 27 | 1,211 | 110 | -88.01561 | 67.973 | 298.15 | 0.331 | 10.909 | -3.252 |
F.V.MeG.Mef | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CN(C)C1=O | 4 | 69 | 35 | 1,921 | 162 | -103.25047 | 34.13 | 298.15 | 0.32 | 13.212 | -3.939 |
L.I.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 31 | 5,105 | 627 | -98.81026 | 27.576 | 298.15 | 0.533 | 15.394 | -4.59 |
Mel.Y.A.T | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 67 | 33 | 3,877 | 1,085 | -102.83782 | 13.028 | 298.15 | 0.556 | 14.317 | -4.269 |
Q.MeS.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 29 | 1,104 | 354 | -94.51199 | 17.859 | 298.15 | 0.619 | 9.625 | -2.87 |
V.MeN.G.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 57 | 29 | 1,075 | 221 | -92.79621 | 30.403 | 298.15 | 0.607 | 10.448 | -3.115 |
Meq.MeT.C.a | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 58 | 29 | 2,053 | 303 | -93.61202 | 26.379 | 298.15 | 0.874 | 12.328 | -3.676 |
MeN.I.Mel.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 78 | 37 | 7,154 | 1,359 | -113.8547 | 12.426 | 298.15 | 0.738 | 15.497 | -4.62 |
Mev.A.P.Mev | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 4 | 62 | 28 | 1,600 | 20 | -88.30349 | 63.622 | 298.15 | 0.282 | 12.543 | -3.74 |
T.I.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 902 | 314 | -97.60002 | 50.858 | 298.15 | 0.386 | 9.031 | -2.693 |
N.Y.F.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 42 | 2,030 | 1,148 | -122.37452 | 12.915 | 298.15 | 1.308 | 12.314 | -3.671 |
Met.T.N.C | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 56 | 29 | 1,369 | 481 | -94.51243 | 41.342 | 298.15 | 0.535 | 9.589 | -2.859 |
T.T.Q.MeL | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 32 | 3,135 | 391 | -103.93873 | 56.237 | 298.15 | 0.516 | 11.571 | -3.45 |
W.n.MeV.n | CC(C)[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 71 | 38 | 1,988 | 964 | -115.42871 | 17.411 | 298.15 | 0.736 | 11.984 | -3.573 |
F.MeW.S.MeW | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 85 | 47 | 1,870 | 840 | -134.51739 | 30.52 | 298.15 | 0.926 | 11.087 | -3.306 |
P.N.P.MeG | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C1=O | 4 | 52 | 27 | 64 | 28 | -84.28931 | 36.589 | 298.15 | 0.398 | 5.514 | -1.644 |
Q.L.S.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 30 | 1,843 | 746 | -97.59982 | 37.771 | 298.15 | 0.705 | 10.246 | -3.055 |
A.I.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 59 | 29 | 1,129 | 165 | -88.36253 | 33.129 | 298.15 | 0.274 | 12.462 | -3.716 |
A.L.Q.F | CC(C)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 | 2,289 | 876 | -101.19105 | 25.984 | 298.15 | 0.518 | 11.79 | -3.515 |
A.L.T.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 27 | 1,219 | 126 | -87.04464 | 46.924 | 298.15 | 0.398 | 12.02 | -3.584 |
C.I.G.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 4 | 51 | 25 | 1,686 | 496 | -80.775 | 15.003 | 298.15 | 0.556 | 11.582 | -3.453 |
I.MeG.MeG.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)CN(C)C(=O)CN(C)C1=O | 4 | 56 | 27 | 1,683 | 47 | -86.30793 | 61.34 | 298.15 | 0.347 | 12.049 | -3.592 |
a.I.MeN.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 60 | 29 | 1,993 | 156 | -91.62534 | 34.789 | 298.15 | 0.471 | 11.277 | -3.362 |
I.C.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 1,395 | 480 | -86.37892 | 16.933 | 298.15 | 0.673 | 11.291 | -3.366 |
T.P.C.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 50 | 26 | 790 | 388 | -83.02036 | 36.724 | 298.15 | 1.173 | 8.105 | -2.416 |
Q.p.Mes.q | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CO | 4 | 62 | 32 | 462 | 243 | -102.188 | 31.882 | 298.15 | 0.602 | 6.473 | -1.93 |
S.I.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 1,002 | 507 | -115.05514 | 26.412 | 298.15 | 0.809 | 10.862 | -3.238 |
MeI.I.G.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC1=O | 4 | 65 | 30 | 2,028 | 160 | -95.7952 | 48.808 | 298.15 | 0.316 | 12.813 | -3.82 |
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