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.F.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 71 | 36 | 3,618 | 1,963 | -110.85731 | 16.189 | 298.15 | 0.729 | 12.371 | -3.688 |
Y.G.C.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 42 | 2,980 | 1,870 | -127.48646 | 14.885 | 298.15 | 1.043 | 13.124 | -3.913 |
T.A.T.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 35 | 1,164 | 168 | -113.61132 | 44.462 | 298.15 | 0.329 | 11.537 | -3.44 |
S.y.Q.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 40 | 1,007 | 678 | -126.32114 | 21.582 | 298.15 | 0.815 | 9.338 | -2.784 |
W.Y.V.S.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 86 | 46 | 1,597 | 741 | -139.21085 | 42.391 | 298.15 | 0.722 | 10.811 | -3.223 |
C.A.w.G.MeY | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 42 | 2,399 | 1,404 | -124.82026 | 6.208 | 298.15 | 0.804 | 13.15 | -3.921 |
MeA.V.y.W.A | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 44 | 3,330 | 1,307 | -131.0812 | 21.851 | 298.15 | 0.456 | 12.545 | -3.74 |
S.S.MeW.A.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 46 | 2,433 | 1,622 | -136.53344 | 12.333 | 298.15 | 0.691 | 10.839 | -3.232 |
W.N.L.G.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 75 | 40 | 1,020 | 533 | -121.8515 | 31.002 | 298.15 | 0.775 | 9.287 | -2.769 |
V.V.C.T.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 68 | 33 | 1,300 | 334 | -106.37429 | 19.049 | 298.15 | 0.692 | 11.236 | -3.35 |
C.l.C.N.MeN | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 37 | 1,690 | 978 | -118.4666 | 27.508 | 298.15 | 0.669 | 10.547 | -3.144 |
P.Y.A.V.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 72 | 37 | 1,190 | 370 | -114.66717 | 29.459 | 298.15 | 0.79 | 11.213 | -3.343 |
W.S.Mes.A.T | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 39 | 1,346 | 611 | -121.14039 | 41.311 | 298.15 | 0.48 | 9.911 | -2.955 |
s.p.F.MeV.p | CC(C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](CO)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 78 | 39 | 2,377 | 666 | -119.07508 | 9.773 | 298.15 | 0.594 | 12.745 | -3.8 |
T.S.Q.G.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 35 | 166 | 90 | -113.77674 | 92.983 | 298.15 | 0.214 | 3.044 | -0.908 |
MeT.P.P.Y.S | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 77 | 40 | 1,120 | 278 | -124.0555 | 10.212 | 298.15 | 0.519 | 10.845 | -3.234 |
F.y.I.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 98 | 47 | 8,021 | 4,849 | -142.33489 | 39.646 | 298.15 | 0.538 | 14.547 | -4.337 |
S.T.P.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 39 | 707 | 376 | -119.23201 | 26.801 | 298.15 | 0.607 | 9.015 | -2.688 |
P.s.l.s.Q | CC(C)C[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 72 | 36 | 517 | 142 | -115.76858 | 48.833 | 298.15 | 0.601 | 7.801 | -2.326 |
MeN.W.Mec.MeC.Mec | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H]1CS | 5 | 83 | 44 | 4,514 | 1,611 | -134.67503 | 14.354 | 298.15 | 0.954 | 13.732 | -4.094 |
G.A.MeS.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 32 | 2,397 | 555 | -103.20492 | 15.3 | 298.15 | 0.839 | 12.855 | -3.833 |
L.A.t.p.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 71 | 34 | 1,115 | 118 | -109.27696 | 34.249 | 298.15 | 0.269 | 12.088 | -3.604 |
W.t.Y.L.Mev | CC(C)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)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 97 | 49 | 5,199 | 2,729 | -147.81422 | 31.372 | 298.15 | 0.51 | 13.29 | -3.962 |
C.N.Met.N.C | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 67 | 36 | 732 | 379 | -116.20071 | 39.213 | 298.15 | 0.802 | 8.913 | -2.658 |
Mes.MeG.I.S.Mes | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 5 | 68 | 33 | 1,124 | 235 | -108.00073 | 67.642 | 298.15 | 0.285 | 10.956 | -3.267 |
P.A.I.Men.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 74 | 37 | 970 | 159 | -117.30075 | 32.762 | 298.15 | 0.486 | 10.786 | -3.216 |
N.F.G.W.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 45 | 234 | 208 | -133.65543 | 28.48 | 298.15 | 0.648 | 6.046 | -1.802 |
Mec.P.P.F.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 5 | 83 | 44 | 3,133 | 1,336 | -130.89312 | 3.594 | 298.15 | 0.879 | 13.904 | -4.146 |
I.F.P.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 44 | 1,272 | 672 | -131.90747 | 21.708 | 298.15 | 0.556 | 10.638 | -3.172 |
Q.L.Q.S.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 43 | 1,630 | 532 | -134.0939 | 18.755 | 298.15 | 0.614 | 11.125 | -3.317 |
T.A.S.V.T | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 65 | 32 | 820 | 144 | -104.8484 | 87.911 | 298.15 | 0.222 | 9.098 | -2.713 |
F.L.G.Y.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 78 | 41 | 2,159 | 1,305 | -124.22872 | 15.359 | 298.15 | 0.708 | 12.041 | -3.59 |
W.T.Y.F.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 50 | 2,013 | 1,511 | -146.94392 | 11.157 | 298.15 | 0.916 | 11.766 | -3.508 |
S.S.Mev.G.C | CC(C)[C@@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 59 | 30 | 979 | 442 | -97.68252 | 55.089 | 298.15 | 0.399 | 8.703 | -2.595 |
P.F.Y.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 85 | 44 | 2,273 | 979 | -131.90298 | 18.567 | 298.15 | 0.712 | 11.102 | -3.31 |
S.W.V.F.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 47 | 768 | 307 | -140.72802 | 26.489 | 298.15 | 0.57 | 10.291 | -3.068 |
w.T.N.MeF.Y | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 96 | 53 | 1,514 | 805 | -156.53129 | 26.907 | 298.15 | 0.584 | 10.791 | -3.217 |
Mei.W.Q.MeN.G | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 5 | 87 | 45 | 2,371 | 615 | -137.76964 | 45.56 | 298.15 | 0.487 | 11.36 | -3.387 |
W.P.F.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 46 | 1,139 | 515 | -136.39246 | 36.621 | 298.15 | 0.589 | 10.912 | -3.253 |
MeA.S.Q.G.MeF | C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 71 | 37 | 514 | 148 | -114.92704 | 84.123 | 298.15 | 0.205 | 8.676 | -2.587 |
V.T.C.S.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 63 | 32 | 660 | 227 | -104.92159 | 69.111 | 298.15 | 0.332 | 8.317 | -2.48 |
W.L.S.Y.MeN | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 92 | 49 | 2,149 | 1,177 | -147.9717 | 20.38 | 298.15 | 0.523 | 11.732 | -3.498 |
P.Mef.S.C.C | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 5 | 70 | 37 | 1,026 | 445 | -113.91388 | 29.524 | 298.15 | 1.102 | 9.675 | -2.885 |
s.Mei.Y.N.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CO)C(=O)N1C | 5 | 82 | 42 | 2,733 | 1,071 | -132.56801 | 37.324 | 298.15 | 0.529 | 11.894 | -3.546 |
T.MeA.T.L.Mev | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 79 | 36 | 5,046 | 1,016 | -116.61559 | 22.087 | 298.15 | 0.703 | 14.457 | -4.31 |
S.P.Q.A.w | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 41 | 567 | 358 | -124.83024 | 21.432 | 298.15 | 0.95 | 8.425 | -2.512 |
Y.Men.V.Men.C | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 82 | 43 | 4,423 | 1,950 | -134.18245 | 17.663 | 298.15 | 0.911 | 13.18 | -3.93 |
P.F.W.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 95 | 51 | 2,171 | 1,210 | -148.12519 | 12.896 | 298.15 | 0.875 | 11.756 | -3.505 |
N.F.T.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 39 | 937 | 437 | -122.2451 | 40.692 | 298.15 | 0.786 | 9.798 | -2.921 |
Mec.C.S.S.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]1CS | 5 | 61 | 32 | 1,872 | 1,382 | -103.08478 | 13.558 | 298.15 | 1.388 | 10.804 | -3.221 |
G.T.C.T.Y | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 36 | 2,187 | 1,205 | -113.48955 | 14.248 | 298.15 | 0.638 | 10.373 | -3.093 |
MeL.MeQ.Mey.V.G | CC(C)C[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C | 5 | 89 | 43 | 5,372 | 1,342 | -133.93945 | 49.599 | 298.15 | 0.518 | 13.703 | -4.085 |
L.G.F.T.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 74 | 37 | 881 | 302 | -113.75776 | 37.235 | 298.15 | 0.502 | 11.067 | -3.3 |
S.N.N.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 38 | 514 | 251 | -122.53287 | 21.926 | 298.15 | 0.446 | 8.876 | -2.646 |
G.F.I.P.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 37 | 911 | 216 | -111.84782 | 27.503 | 298.15 | 0.429 | 9.74 | -2.904 |
L.P.Q.q.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 84 | 42 | 609 | 177 | -133.29945 | 42.762 | 298.15 | 0.813 | 8.779 | -2.618 |
G.N.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](CC(N)=O)NC(=O)CNC1=O | 5 | 59 | 31 | 586 | 137 | -100.94393 | 72.04 | 298.15 | 0.506 | 8.292 | -2.472 |
I.V.MeW.T.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 42 | 4,151 | 1,067 | -128.846 | 36.667 | 298.15 | 0.495 | 13.342 | -3.978 |
Mei.s.N.I.MeT | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 83 | 39 | 5,108 | 1,520 | -126.26795 | 23.294 | 298.15 | 0.549 | 12.731 | -3.796 |
Mec.S.W.Meq.L | 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](CO)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 88 | 45 | 4,902 | 2,357 | -138.5837 | 43.181 | 298.15 | 0.599 | 11.557 | -3.446 |
Y.N.V.Q.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 43 | 1,910 | 1,023 | -133.09749 | 22.811 | 298.15 | 1.045 | 10.803 | -3.221 |
S.W.F.A.P | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 43 | 453 | 206 | -126.89073 | 16.759 | 298.15 | 0.569 | 9.015 | -2.688 |
G.C.S.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 60 | 32 | 370 | 365 | -102.27543 | 20.24 | 298.15 | 1.117 | 6.919 | -2.063 |
MeV.s.Mei.Y.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C(=O)N1C | 5 | 92 | 43 | 7,636 | 2,140 | -134.67116 | 26.024 | 298.15 | 0.429 | 13.579 | -4.048 |
MeS.S.i.L.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 83 | 40 | 5,423 | 2,965 | -125.15921 | 18.159 | 298.15 | 0.557 | 13.916 | -4.149 |
W.W.T.S.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 80 | 45 | 1,544 | 1,213 | -133.37055 | 19.646 | 298.15 | 1.384 | 10.051 | -2.997 |
MeY.Mel.P.T.N | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 88 | 44 | 3,571 | 842 | -137.00149 | 5.884 | 298.15 | 0.727 | 14.375 | -4.286 |
t.L.w.Mey.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](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 54 | 4,142 | 2,154 | -160.4484 | 19.084 | 298.15 | 0.684 | 13.386 | -3.991 |
I.MeQ.Mew.G.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 84 | 43 | 3,211 | 1,153 | -132.17107 | 28.11 | 298.15 | 0.629 | 12.587 | -3.753 |
L.MeC.T.a.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C1=O | 5 | 67 | 32 | 4,331 | 1,063 | -103.12789 | 19.388 | 298.15 | 0.711 | 13.4 | -3.995 |
Q.G.F.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 40 | 2,113 | 751 | -123.53166 | 30.149 | 298.15 | 0.472 | 12.921 | -3.852 |
N.A.V.N.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 61 | 32 | 566 | 211 | -102.47341 | 67.733 | 298.15 | 0.372 | 8.07 | -2.406 |
A.Q.N.V.F | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 40 | 708 | 229 | -123.69793 | 45.346 | 298.15 | 0.44 | 10.929 | -3.258 |
S.P.S.F.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 70 | 38 | 280 | 208 | -117.98136 | 46.014 | 298.15 | 0.497 | 4.584 | -1.367 |
T.P.Meq.MeY.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 45 | 4,380 | 2,210 | -140.16412 | 33.325 | 298.15 | 0.504 | 12.681 | -3.781 |
G.P.Meq.W.F | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 5 | 85 | 46 | 2,331 | 1,603 | -135.65072 | 19.509 | 298.15 | 1.292 | 11.136 | -3.32 |
MeN.G.F.A.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 40 | 680 | 155 | -119.42249 | 71.571 | 298.15 | 0.344 | 8.876 | -2.646 |
Mew.P.L.G.MeQ | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC1=O | 5 | 87 | 44 | 4,420 | 1,518 | -133.43168 | 38.402 | 298.15 | 0.769 | 12.971 | -3.867 |
G.Q.Y.V.c | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 5 | 72 | 38 | 1,165 | 592 | -118.18958 | 26.361 | 298.15 | 0.526 | 9.651 | -2.878 |
Q.V.T.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 41 | 1,515 | 324 | -127.60034 | 29.228 | 298.15 | 0.336 | 12.274 | -3.659 |
P.MeV.W.Q.MeV | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 93 | 46 | 4,381 | 1,324 | -139.75691 | 42.32 | 298.15 | 0.45 | 13.21 | -3.939 |
p.p.T.s.A | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 5 | 63 | 32 | 1,159 | 335 | -101.92827 | 26.435 | 298.15 | 0.794 | 9.667 | -2.882 |
I.Y.Q.C.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 40 | 2,324 | 1,426 | -124.52017 | 23.715 | 298.15 | 0.607 | 11.554 | -3.445 |
G.n.L.n.C | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 65 | 34 | 1,341 | 849 | -108.88423 | 30.496 | 298.15 | 0.824 | 9.485 | -2.828 |
I.V.P.MeF.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 40 | 4,124 | 1,120 | -122.43517 | 36.357 | 298.15 | 0.575 | 13.378 | -3.989 |
MeT.V.l.G.W | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 83 | 41 | 3,155 | 1,439 | -125.67816 | 24.855 | 298.15 | 0.445 | 12.191 | -3.635 |
C.I.Q.V.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 34 | 1,102 | 449 | -108.72114 | 49.34 | 298.15 | 0.462 | 10.76 | -3.208 |
T.W.MeS.n.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 43 | 1,520 | 731 | -133.97572 | 28.194 | 298.15 | 0.618 | 10.325 | -3.078 |
P.P.T.V.MeF | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 81 | 40 | 1,299 | 176 | -122.24869 | 60.874 | 298.15 | 0.365 | 11.258 | -3.357 |
Q.G.I.Q.s | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 36 | 998 | 502 | -116.03783 | 16.785 | 298.15 | 0.535 | 9.704 | -2.893 |
Q.p.A.P.Y | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 40 | 2,866 | 1,710 | -122.42331 | 7.721 | 298.15 | 1.035 | 12.115 | -3.612 |
MeN.C.Q.Men.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 78 | 40 | 2,014 | 767 | -128.04838 | 23.559 | 298.15 | 0.484 | 11.965 | -3.567 |
l.F.I.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 39 | 5,395 | 1,165 | -119.19336 | 13.837 | 298.15 | 0.816 | 14.673 | -4.375 |
L.P.C.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 84 | 41 | 2,347 | 1,105 | -126.51863 | 33.14 | 298.15 | 0.503 | 11.861 | -3.536 |
N.MeN.MeN.N.W | CN1C(=O)[C@H](CC(N)=O)NC(=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]1CC(N)=O | 5 | 86 | 48 | 878 | 289 | -147.60047 | 34.611 | 298.15 | 0.626 | 8.57 | -2.555 |
F.Q.I.L.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 98 | 48 | 4,553 | 2,044 | -144.75432 | 34.43 | 298.15 | 0.49 | 13.559 | -4.043 |
Mes.N.C.MeA.A | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 62 | 32 | 1,215 | 243 | -103.28296 | 91.001 | 298.15 | 0.194 | 9.278 | -2.766 |
T.P.Y.G.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 42 | 974 | 519 | -127.29942 | 9.584 | 298.15 | 0.646 | 11.185 | -3.335 |
w.C.L.T.P | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 42 | 2,926 | 1,807 | -127.91491 | 17.145 | 298.15 | 1.048 | 12.392 | -3.695 |
Y.S.F.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 46 | 875 | 640 | -140.39 | 13.955 | 298.15 | 0.907 | 9.705 | -2.894 |
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