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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.Mec.Meq.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 39 | 1,095 | 400 | -121.33899 | 41.8 | 298.15 | 0.396 | 9.367 | -2.793 |
n.t.Mec.Y.P | C[C@H](O)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 77 | 41 | 1,691 | 685 | -127.57958 | 13.349 | 298.15 | 0.837 | 11.381 | -3.393 |
S.T.Q.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 62 | 32 | 780 | 265 | -104.10951 | 60.4 | 298.15 | 0.41 | 8.325 | -2.482 |
Meq.MeV.MeV.C.A | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 79 | 37 | 2,049 | 160 | -118.22319 | 91.988 | 298.15 | 0.121 | 12.313 | -3.671 |
A.A.P.Q.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 62 | 32 | 309 | 133 | -102.19732 | 86.085 | 298.15 | 0.312 | 5.709 | -1.702 |
V.V.A.MeQ.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 84 | 38 | 3,050 | 324 | -121.31503 | 45.836 | 298.15 | 0.399 | 14.131 | -4.213 |
Meq.V.P.G.Y | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 3,591 | 1,122 | -123.43054 | 4.508 | 298.15 | 0.879 | 13.23 | -3.944 |
MeF.V.W.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 99 | 49 | 4,498 | 1,563 | -146.9011 | 41.741 | 298.15 | 0.369 | 13.634 | -4.065 |
Q.G.MeF.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 39 | 1,228 | 516 | -121.25998 | 39.154 | 298.15 | 0.396 | 10.306 | -3.073 |
MeA.C.A.MeI.MeL | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 5 | 78 | 35 | 3,692 | 315 | -111.71632 | 46.137 | 298.15 | 0.436 | 13.733 | -4.094 |
F.A.T.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 37 | 1,823 | 279 | -114.772 | 34.196 | 298.15 | 0.891 | 12.058 | -3.595 |
S.F.S.C.Y | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 5 | 74 | 41 | 1,385 | 1,171 | -125.20215 | 5.963 | 298.15 | 0.875 | 11.278 | -3.362 |
c.Mev.Mey.Mev.Q | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 90 | 44 | 4,493 | 908 | -137.18004 | 39.331 | 298.15 | 0.48 | 13.327 | -3.973 |
F.Q.N.W.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 99 | 56 | 330 | 254 | -162.62606 | 10.087 | 298.15 | 0.8 | 8.615 | -2.569 |
a.L.A.W.Q | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 80 | 41 | 2,088 | 797 | -124.94625 | 57.285 | 298.15 | 0.454 | 11.357 | -3.386 |
T.Mey.Y.F.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 103 | 56 | 3,735 | 1,916 | -165.33314 | 21.465 | 298.15 | 0.66 | 13.341 | -3.978 |
MeN.S.p.Mec.Mef | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1Cc1ccccc1 | 5 | 79 | 41 | 2,948 | 1,201 | -126.65584 | 30.338 | 298.15 | 0.72 | 11.843 | -3.531 |
l.S.MeA.G.N | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 64 | 32 | 1,465 | 564 | -103.20601 | 26.798 | 298.15 | 0.641 | 10.506 | -3.132 |
Q.MeN.Mec.V.P | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 39 | 1,488 | 377 | -123.71094 | 30.607 | 298.15 | 0.45 | 10.805 | -3.222 |
P.q.N.MeS.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 39 | 2,505 | 964 | -124.52638 | 14.287 | 298.15 | 0.64 | 12.153 | -3.623 |
L.Y.V.N.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 41 | 2,128 | 1,222 | -127.68754 | 11.995 | 298.15 | 0.696 | 11.635 | -3.469 |
T.P.C.Q.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 43 | 694 | 526 | -131.247 | 15.46 | 298.15 | 1.003 | 9.252 | -2.758 |
MeF.t.MeF.Y.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 100 | 51 | 4,184 | 756 | -151.7833 | 23.269 | 298.15 | 0.273 | 13.5 | -4.025 |
A.P.l.A.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 75 | 34 | 4,904 | 510 | -107.47445 | 21.215 | 298.15 | 0.497 | 14.735 | -4.393 |
q.L.t.L.V | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 85 | 39 | 2,634 | 587 | -125.38416 | 84.253 | 298.15 | 0.087 | 13.779 | -4.108 |
N.Y.MeN.Mel.N | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 88 | 46 | 2,047 | 703 | -143.77273 | 30.446 | 298.15 | 0.586 | 11.691 | -3.486 |
MeI.Mew.F.t.F | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 103 | 53 | 6,440 | 2,353 | -155.45417 | 10.02 | 298.15 | 0.649 | 14.962 | -4.461 |
n.S.Q.n.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 67 | 37 | 341 | 341 | -119.44995 | 16.049 | 298.15 | 1.008 | 7.015 | -2.092 |
L.V.MeC.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 75 | 34 | 6,831 | 2,855 | -108.55585 | 17.379 | 298.15 | 0.668 | 14.284 | -4.259 |
G.MeV.Mew.Mes.MeV | CC(C)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)N1C | 5 | 86 | 42 | 4,529 | 650 | -128.83839 | 69.481 | 298.15 | 0.299 | 14.029 | -4.183 |
Q.P.P.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 37 | 975 | 477 | -117.0285 | 22.92 | 298.15 | 0.531 | 9.073 | -2.705 |
P.MeN.Meq.MeA.G | C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 71 | 36 | 1,306 | 121 | -114.13439 | 48.524 | 298.15 | 0.473 | 11.052 | -3.295 |
Q.P.MeL.A.W | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 87 | 44 | 2,040 | 849 | -133.43271 | 21.006 | 298.15 | 0.427 | 12.692 | -3.784 |
C.A.C.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 65 | 33 | 1,742 | 1,008 | -105.63532 | 28.343 | 298.15 | 0.531 | 10.417 | -3.106 |
MeW.N.y.Y.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 107 | 61 | 2,785 | 1,968 | -176.00366 | 10.585 | 298.15 | 0.974 | 12.088 | -3.604 |
MeN.MeN.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)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 80 | 39 | 3,893 | 1,085 | -124.71699 | 22.548 | 298.15 | 0.269 | 13.466 | -4.015 |
l.MeW.c.P.Q | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 88 | 45 | 2,564 | 1,628 | -136.68199 | 33.281 | 298.15 | 0.723 | 11.156 | -3.326 |
A.Y.L.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 79 | 38 | 5,147 | 2,253 | -117.94649 | 18.022 | 298.15 | 0.804 | 13.824 | -4.121 |
MeF.A.Mes.C.MeN | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 75 | 39 | 2,388 | 387 | -121.33951 | 29.686 | 298.15 | 0.414 | 12.24 | -3.649 |
P.N.F.C.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 39 | 381 | 255 | -118.43248 | 27.477 | 298.15 | 1.04 | 7.428 | -2.215 |
N.T.L.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 38 | 4,396 | 1,142 | -122.21192 | 23.258 | 298.15 | 0.505 | 14.072 | -4.196 |
S.Mes.MeY.P.C | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CO | 5 | 74 | 39 | 1,522 | 658 | -121.97107 | 42.251 | 298.15 | 0.794 | 10.112 | -3.015 |
L.C.G.T.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 70 | 33 | 2,650 | 1,239 | -106.29211 | 16.254 | 298.15 | 0.484 | 12.256 | -3.654 |
T.V.G.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C | 5 | 70 | 33 | 2,370 | 782 | -106.29075 | 28.083 | 298.15 | 0.465 | 11.806 | -3.52 |
Y.W.S.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 52 | 2,166 | 1,268 | -154.10527 | 22.15 | 298.15 | 0.45 | 11.119 | -3.315 |
s.P.s.N.Y | NC(=O)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 71 | 39 | 1,200 | 993 | -122.06042 | 8.26 | 298.15 | 0.871 | 9.249 | -2.758 |
F.T.T.L.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 40 | 2,215 | 339 | -125.17501 | 79.278 | 298.15 | 0.194 | 12.257 | -3.655 |
V.I.W.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 103 | 54 | 2,614 | 753 | -155.96679 | 52.056 | 298.15 | 0.388 | 11.989 | -3.575 |
C.MeC.MeN.f.MeC | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CS | 5 | 76 | 40 | 2,971 | 1,052 | -123.7677 | 13.188 | 298.15 | 0.892 | 12.86 | -3.834 |
V.N.W.W.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 98 | 54 | 1,026 | 467 | -156.12696 | 33.117 | 298.15 | 0.669 | 10.469 | -3.121 |
G.V.MeT.p.l | CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 73 | 34 | 1,938 | 294 | -108.3739 | 19.766 | 298.15 | 0.488 | 13.15 | -3.921 |
F.l.S.MeA.A | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 73 | 36 | 3,651 | 1,209 | -111.60084 | 35.608 | 298.15 | 0.72 | 12.527 | -3.735 |
A.L.L.F.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 88 | 43 | 6,264 | 2,394 | -128.75719 | 12.639 | 298.15 | 1.276 | 14.665 | -4.373 |
W.A.C.W.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 89 | 50 | 3,688 | 2,913 | -143.37578 | 8.87 | 298.15 | 1.406 | 12.275 | -3.66 |
Mel.MeA.N.T.P | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 77 | 37 | 2,149 | 453 | -118.03268 | 66.287 | 298.15 | 0.38 | 11.914 | -3.552 |
Mec.G.W.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 3,273 | 1,890 | -137.9847 | 37.074 | 298.15 | 0.693 | 10.686 | -3.186 |
i.s.S.G.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 64 | 31 | 1,922 | 839 | -100.77313 | 27.07 | 298.15 | 0.331 | 10.978 | -3.273 |
P.P.MeL.P.G | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 71 | 34 | 1,372 | 251 | -105.44378 | 20.169 | 298.15 | 0.672 | 11.899 | -3.548 |
F.MeV.MeG.Mel.Mew | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N1C | 5 | 98 | 48 | 8,742 | 1,126 | -142.82769 | 21.539 | 298.15 | 0.543 | 14.739 | -4.395 |
A.C.A.C.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 53 | 28 | 1,180 | 627 | -90.53484 | 25.093 | 298.15 | 0.801 | 9.788 | -2.918 |
MeA.F.T.MeT.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 81 | 41 | 3,564 | 1,199 | -128.49845 | 26.429 | 298.15 | 0.368 | 13.291 | -3.963 |
Q.MeL.C.Mec.f | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 84 | 42 | 3,949 | 1,870 | -130.02309 | 21.316 | 298.15 | 0.686 | 11.984 | -3.573 |
S.I.G.V.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 64 | 31 | 923 | 312 | -100.77308 | 59.555 | 298.15 | 0.254 | 10.2 | -3.041 |
a.I.Mel.L.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 84 | 37 | 8,682 | 3,271 | -118.88238 | 19.297 | 298.15 | 0.547 | 14.488 | -4.32 |
W.Y.MeY.MeA.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 99 | 53 | 3,952 | 1,571 | -157.27 | 15.088 | 298.15 | 0.709 | 13.55 | -4.04 |
A.V.Y.G.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 65 | 34 | 982 | 463 | -106.17446 | 34.402 | 298.15 | 0.481 | 10.415 | -3.105 |
C.T.Mec.S.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 64 | 33 | 476 | 155 | -106.26365 | 40.995 | 298.15 | 0.407 | 7.501 | -2.237 |
MeY.MeY.Y.MeY.MeA | 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](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 106 | 57 | 5,721 | 1,696 | -168.49667 | 8.19 | 298.15 | 0.617 | 15.777 | -4.704 |
F.C.P.G.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 5 | 74 | 37 | 922 | 382 | -112.93685 | 47.881 | 298.15 | 0.379 | 9.735 | -2.903 |
n.T.T.I.S | 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](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 1,717 | 680 | -117.67398 | 39.294 | 298.15 | 0.528 | 10.733 | -3.2 |
MeA.a.G.l.MeA | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 62 | 29 | 2,456 | 84 | -92.64663 | 49.23 | 298.15 | 0.359 | 13.887 | -4.14 |
N.Mey.V.Mef.Y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 98 | 52 | 2,512 | 1,187 | -155.13349 | 38.326 | 298.15 | 0.494 | 11.206 | -3.341 |
n.N.Mei.S.q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 78 | 40 | 1,312 | 572 | -128.86745 | 48.758 | 298.15 | 0.585 | 9.933 | -2.962 |
A.S.T.W.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 83 | 46 | 1,041 | 563 | -136.5413 | 20.512 | 298.15 | 0.925 | 10.611 | -3.164 |
Mef.MeT.Y.Mel.Q | 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]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 100 | 50 | 4,893 | 2,192 | -152.89682 | 12.602 | 298.15 | 0.564 | 14.134 | -4.214 |
F.F.W.p.W | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 5 | 102 | 57 | 2,246 | 1,686 | -160.34621 | 8.354 | 298.15 | 1.308 | 12.063 | -3.597 |
W.F.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 47 | 4,450 | 2,037 | -140.5679 | 25.546 | 298.15 | 0.539 | 12.644 | -3.77 |
S.S.MeV.G.Q | CC(C)[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 65 | 33 | 1,142 | 583 | -107.26601 | 47.696 | 298.15 | 0.578 | 9.799 | -2.922 |
s.T.Q.a.Y | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 39 | 990 | 526 | -123.07779 | 48.947 | 298.15 | 0.853 | 8.849 | -2.638 |
I.T.MeA.MeL.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 92 | 44 | 4,104 | 1,191 | -135.17554 | 22.799 | 298.15 | 0.402 | 14.22 | -4.24 |
T.P.f.Q.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 46 | 1,213 | 709 | -139.22275 | 16.705 | 298.15 | 0.63 | 9.796 | -2.921 |
Q.Q.w.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 102 | 50 | 3,995 | 1,453 | -153.60045 | 72.149 | 298.15 | 0.198 | 13.55 | -4.04 |
L.MeS.Y.MeI.P | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 90 | 43 | 3,659 | 1,613 | -133.65991 | 68.246 | 298.15 | 0.48 | 11.701 | -3.489 |
P.L.N.MeS.MeC | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 37 | 2,376 | 863 | -118.10437 | 12.745 | 298.15 | 0.607 | 12.171 | -3.629 |
I.Mew.S.Meq.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 97 | 50 | 3,449 | 1,880 | -150.22368 | 30.434 | 298.15 | 0.597 | 12.77 | -3.807 |
Q.F.L.F.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 48 | 2,581 | 1,524 | -144.91494 | 0.633 | 298.15 | 0.666 | 12.294 | -3.665 |
T.W.A.MeG.V | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 38 | 1,293 | 362 | -116.18123 | 59.814 | 298.15 | 0.401 | 11.274 | -3.361 |
L.L.A.N.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 4,600 | 1,982 | -115.87767 | 5.536 | 298.15 | 0.909 | 13.733 | -4.094 |
Met.T.C.N.S | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 67 | 35 | 1,461 | 536 | -114.58629 | 36.942 | 298.15 | 0.802 | 10.516 | -3.135 |
W.Q.Y.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 45 | 1,106 | 720 | -134.40746 | 28.26 | 298.15 | 0.426 | 9.565 | -2.852 |
L.C.I.F.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 45 | 4,417 | 2,899 | -136.0808 | 15.979 | 298.15 | 0.772 | 13.552 | -4.041 |
V.Y.P.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 41 | 2,262 | 546 | -127.34047 | 29.971 | 298.15 | 0.466 | 13.289 | -3.962 |
A.G.a.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 60 | 29 | 1,591 | 484 | -93.54604 | 27.389 | 298.15 | 0.45 | 11.721 | -3.495 |
Mel.C.P.w.S | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 82 | 42 | 3,822 | 2,108 | -127.9143 | 13.872 | 298.15 | 0.918 | 11.758 | -3.506 |
Mei.A.Mei.MeL.N | 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)[C@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)N1C | 5 | 90 | 40 | 6,729 | 1,686 | -127.64083 | 37.057 | 298.15 | 0.49 | 13.698 | -4.084 |
V.G.I.V.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 34 | 4,340 | 1,466 | -108.47868 | 37.847 | 298.15 | 0.412 | 13.475 | -4.018 |
F.S.p.W.Mes | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CO | 5 | 83 | 45 | 2,119 | 1,449 | -134.11983 | 9.361 | 298.15 | 0.644 | 10.422 | -3.107 |
C.W.G.MeS.N | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CO | 5 | 70 | 39 | 865 | 582 | -119.58222 | 21.153 | 298.15 | 0.881 | 8.221 | -2.451 |
Mel.S.W.C.y | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 89 | 47 | 2,510 | 1,406 | -141.55382 | 17.876 | 298.15 | 0.849 | 12.11 | -3.61 |
S.MeF.C.V.MeG | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)CN(C)C1=O | 5 | 71 | 36 | 3,622 | 1,158 | -111.67677 | 14.623 | 298.15 | 0.695 | 13.568 | -4.045 |
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