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.C.V.A.Q | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 65 | 33 | 1,144 | 642 | -106.45304 | 21.156 | 298.15 | 0.589 | 9.823 | -2.929 |
I.I.Y.C.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 94 | 48 | 7,657 | 4,452 | -143.82022 | 11.907 | 298.15 | 0.973 | 14.175 | -4.226 |
MeV.Q.Q.P.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 89 | 42 | 2,029 | 366 | -133.12663 | 66.447 | 298.15 | 0.287 | 12.077 | -3.601 |
I.A.W.A.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 80 | 41 | 1,875 | 787 | -124.94055 | 60.602 | 298.15 | 0.258 | 10.183 | -3.036 |
F.w.V.L.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 48 | 3,616 | 1,900 | -142.99663 | 42.361 | 298.15 | 0.53 | 12.437 | -3.708 |
W.W.MeY.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 55 | 4,968 | 2,941 | -160.12027 | 19.216 | 298.15 | 0.771 | 12.918 | -3.852 |
N.A.S.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 38 | 1,174 | 440 | -118.09387 | 51.437 | 298.15 | 0.574 | 10.415 | -3.105 |
T.G.T.w.a | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 37 | 1,568 | 671 | -113.91197 | 29.071 | 298.15 | 0.697 | 10.641 | -3.172 |
C.y.Y.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 44 | 2,242 | 1,060 | -132.81805 | 9.494 | 298.15 | 0.724 | 11.672 | -3.48 |
N.f.L.f.F | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 93 | 49 | 2,950 | 1,339 | -143.81358 | 32.526 | 298.15 | 0.596 | 12.453 | -3.713 |
Y.G.N.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 40 | 3,816 | 2,305 | -124.43931 | 19.395 | 298.15 | 0.683 | 13.22 | -3.941 |
L.S.T.Mec.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 34 | 1,910 | 915 | -111.25401 | 26.279 | 298.15 | 0.514 | 10.845 | -3.233 |
I.C.A.F.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 84 | 44 | 4,303 | 2,473 | -130.24391 | 21.973 | 298.15 | 0.94 | 12.628 | -3.765 |
MeA.s.p.a.Mey | C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 72 | 37 | 634 | 24 | -114.67048 | 27.258 | 298.15 | 0.322 | 11.823 | -3.525 |
Met.I.V.L.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 38 | 6,805 | 2,111 | -122.04837 | 22.81 | 298.15 | 0.558 | 13.808 | -4.117 |
f.C.Met.P.Mey | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 86 | 45 | 2,278 | 1,126 | -135.97019 | 8.89 | 298.15 | 0.956 | 12.945 | -3.859 |
P.MeT.MeS.P.a | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 34 | 2,434 | 312 | -108.25127 | 29.213 | 298.15 | 0.698 | 11.958 | -3.565 |
Y.G.Q.W.P | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 46 | 1,910 | 1,584 | -136.56274 | 12.1 | 298.15 | 1.499 | 10.598 | -3.16 |
V.Mec.T.A.MeW | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 81 | 41 | 5,209 | 1,737 | -125.75753 | 48.801 | 298.15 | 0.628 | 12.416 | -3.702 |
S.F.L.N.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 558 | 177 | -127.76244 | 37.615 | 298.15 | 0.423 | 9.095 | -2.712 |
A.I.V.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 63 | 30 | 2,285 | 823 | -95.88976 | 26.503 | 298.15 | 0.5 | 11.043 | -3.293 |
S.S.Y.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 5 | 75 | 42 | 1,465 | 1,216 | -129.28027 | 4.369 | 298.15 | 0.955 | 11.602 | -3.459 |
W.S.N.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 43 | 1,234 | 728 | -131.16286 | 27.483 | 298.15 | 1.097 | 10.607 | -3.163 |
Q.Met.S.Q.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 76 | 39 | 845 | 292 | -127.33902 | 36.247 | 298.15 | 0.506 | 9.943 | -2.965 |
I.C.Mec.L.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 5 | 87 | 43 | 7,085 | 4,800 | -131.26881 | 4.604 | 298.15 | 0.959 | 14.706 | -4.385 |
T.P.C.c.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 64 | 33 | 1,207 | 555 | -106.25712 | 38.85 | 298.15 | 0.998 | 9.587 | -2.858 |
P.F.Y.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 85 | 44 | 1,393 | 440 | -132.72171 | 10.339 | 298.15 | 0.493 | 12.205 | -3.639 |
Q.N.Mec.L.W | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 1,830 | 1,097 | -141.02037 | 27.685 | 298.15 | 0.558 | 10.964 | -3.269 |
Men.MeI.MeG.F.s | CC[C@H](C)[C@H]1C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 80 | 40 | 2,089 | 218 | -124.43351 | 48.7 | 298.15 | 0.286 | 13.036 | -3.887 |
s.MeW.A.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 81 | 41 | 2,268 | 888 | -126.57716 | 32.232 | 298.15 | 0.702 | 11.655 | -3.475 |
G.T.Y.Y.MeN | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 44 | 1,076 | 423 | -134.81132 | 23.256 | 298.15 | 0.336 | 10.16 | -3.029 |
L.A.T.Meq.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 38 | 1,895 | 454 | -122.2144 | 60.374 | 298.15 | 0.194 | 12.438 | -3.708 |
Q.MeQ.N.F.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 82 | 44 | 514 | 188 | -136.60594 | 45.19 | 298.15 | 0.718 | 7.543 | -2.249 |
F.W.F.P.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 5 | 98 | 54 | 1,817 | 1,168 | -152.60061 | 16.715 | 298.15 | 0.931 | 10.804 | -3.221 |
W.I.P.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 41 | 2,342 | 1,223 | -123.76528 | 49.31 | 298.15 | 0.481 | 11.452 | -3.414 |
N.Y.P.N.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 41 | 212 | 167 | -127.65574 | 12.686 | 298.15 | 0.515 | 7.207 | -2.149 |
N.MeC.T.MeS.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 5 | 76 | 40 | 1,750 | 740 | -125.40658 | 23.271 | 298.15 | 0.607 | 11.155 | -3.326 |
Mel.L.P.W.MeA | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 92 | 44 | 4,779 | 1,538 | -133.26731 | 29.792 | 298.15 | 0.513 | 14.334 | -4.274 |
W.N.W.N.MeA | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=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 | 5 | 89 | 50 | 405 | 166 | -147.73909 | 46.653 | 298.15 | 0.542 | 7.696 | -2.294 |
MeA.MeA.Q.I.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 85 | 41 | 3,260 | 760 | -126.69576 | 35.099 | 298.15 | 0.239 | 13.249 | -3.95 |
F.G.N.Y.C | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 41 | 1,442 | 1,089 | -123.57318 | 14.08 | 298.15 | 1.343 | 10.576 | -3.153 |
MeV.G.Mes.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 76 | 37 | 4,638 | 1,242 | -114.76031 | 16.294 | 298.15 | 0.355 | 13.548 | -4.039 |
T.A.T.N.Y | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 39 | 582 | 129 | -123.07997 | 28.84 | 298.15 | 0.404 | 9.774 | -2.914 |
F.L.N.C.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 1,706 | 843 | -126.93988 | 18.244 | 298.15 | 0.758 | 11.295 | -3.368 |
s.MeV.N.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 37 | 2,270 | 469 | -118.02878 | 49.674 | 298.15 | 0.415 | 11.484 | -3.424 |
MeI.MeY.I.V.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 102 | 49 | 6,078 | 1,616 | -149.57541 | 24.166 | 298.15 | 0.398 | 15.062 | -4.491 |
A.Y.G.C.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 60 | 33 | 1,193 | 756 | -103.08508 | 5.659 | 298.15 | 0.83 | 11.242 | -3.352 |
N.V.Mev.L.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 91 | 43 | 6,183 | 1,044 | -133.03556 | 14.834 | 298.15 | 0.608 | 14.804 | -4.414 |
S.L.N.q.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 36 | 898 | 336 | -116.04258 | 18.545 | 298.15 | 0.311 | 10.703 | -3.191 |
C.W.Mec.Q.C | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CS | 5 | 77 | 42 | 1,527 | 1,153 | -128.34572 | 10.704 | 298.15 | 1.092 | 10.28 | -3.065 |
Mes.T.N.MeQ.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 38 | 931 | 397 | -123.34779 | 4.718 | 298.15 | 0.478 | 9.045 | -2.697 |
C.P.P.W.G | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N1 | 5 | 70 | 38 | 610 | 602 | -113.33989 | 10.762 | 298.15 | 1.241 | 8.589 | -2.561 |
I.y.Y.S.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 1,253 | 643 | -137.81264 | 50.642 | 298.15 | 0.336 | 10.797 | -3.219 |
F.P.A.t.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 72 | 37 | 1,254 | 341 | -112.75018 | 15.778 | 298.15 | 0.668 | 11.647 | -3.473 |
F.p.W.N.MeS | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CO | 5 | 86 | 47 | 2,278 | 1,537 | -139.71799 | 13.796 | 298.15 | 1.211 | 11.55 | -3.444 |
I.MeQ.S.Y.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 91 | 46 | 4,571 | 2,437 | -144.49737 | 21.079 | 298.15 | 0.735 | 13.026 | -3.884 |
Q.F.P.F.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 45 | 226 | 81 | -133.24264 | 30.631 | 298.15 | 0.793 | 7.759 | -2.313 |
V.Y.G.N.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 43 | 1,168 | 803 | -130.73873 | 17.941 | 298.15 | 0.475 | 11.053 | -3.296 |
N.G.T.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 61 | 31 | 726 | 293 | -100.0413 | 39.09 | 298.15 | 0.319 | 9.248 | -2.757 |
Mev.Mef.I.W.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 48 | 5,491 | 1,502 | -143.72607 | 36.611 | 298.15 | 0.467 | 14.144 | -4.217 |
MeF.G.L.Y.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 40 | 3,251 | 1,586 | -120.16269 | 23.111 | 298.15 | 0.604 | 12.355 | -3.684 |
P.W.Y.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 48 | 812 | 677 | -143.79349 | 11.875 | 298.15 | 1.095 | 9.281 | -2.767 |
C.F.T.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 38 | 1,461 | 683 | -117.90273 | 10.168 | 298.15 | 0.651 | 11.649 | -3.473 |
p.w.Q.Q.n | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 86 | 47 | 371 | 371 | -143.26586 | 21.682 | 298.15 | 1.248 | 7.22 | -2.153 |
MeI.Y.G.MeL.MeG | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N1C | 5 | 82 | 39 | 5,851 | 1,000 | -121.10701 | 12.646 | 298.15 | 0.507 | 14.871 | -4.434 |
V.S.S.G.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 55 | 28 | 829 | 271 | -91.27331 | 74.297 | 298.15 | 0.453 | 7.618 | -2.271 |
W.G.a.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 37 | 1,485 | 849 | -113.00468 | 25.233 | 298.15 | 0.567 | 11.184 | -3.334 |
a.W.G.F.Y | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 46 | 1,983 | 1,214 | -133.29746 | 10.772 | 298.15 | 1.062 | 11.852 | -3.534 |
G.C.F.P.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 66 | 36 | 561 | 381 | -109.93237 | 16.601 | 298.15 | 0.846 | 7.78 | -2.32 |
Meq.N.T.c.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@@H](CS)NC1=O | 5 | 66 | 35 | 992 | 511 | -112.95247 | 39.918 | 298.15 | 0.697 | 8.522 | -2.541 |
w.N.W.s.Y | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 54 | 1,629 | 1,398 | -157.93723 | 5.185 | 298.15 | 1.001 | 10.614 | -3.165 |
S.F.F.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 40 | 935 | 342 | -121.05509 | 53.569 | 298.15 | 0.637 | 9.222 | -2.749 |
G.Mec.A.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 74 | 38 | 2,409 | 964 | -115.35658 | 26.585 | 298.15 | 0.552 | 12.33 | -3.676 |
s.Meq.W.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 88 | 45 | 1,242 | 508 | -139.40699 | 61.778 | 298.15 | 0.266 | 10.575 | -3.153 |
W.C.I.L.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 45 | 4,002 | 1,950 | -137.68738 | 32.686 | 298.15 | 0.684 | 11.789 | -3.515 |
MeC.G.MeC.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H](CS)N(C)C1=O | 5 | 64 | 31 | 3,873 | 1,459 | -99.13345 | 26.705 | 298.15 | 0.733 | 12.964 | -3.865 |
L.P.Q.Q.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 40 | 1,270 | 652 | -127.69582 | 19.608 | 298.15 | 0.412 | 11.164 | -3.329 |
Mef.i.F.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 45 | 6,699 | 3,655 | -135.16771 | 19.225 | 298.15 | 0.581 | 14.108 | -4.206 |
MeW.N.w.MeI.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 104 | 55 | 1,359 | 405 | -163.56787 | 36.62 | 298.15 | 0.372 | 11.97 | -3.569 |
I.T.S.N.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 68 | 34 | 1,316 | 324 | -110.43993 | 26.664 | 298.15 | 0.59 | 11.285 | -3.365 |
L.F.C.MeS.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 83 | 40 | 4,494 | 1,979 | -124.34693 | 29.165 | 298.15 | 0.435 | 12.819 | -3.822 |
c.F.W.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 44 | 2,521 | 1,955 | -130.32654 | 16.648 | 298.15 | 1.206 | 11.962 | -3.566 |
F.Y.Y.Mec.F | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 5 | 96 | 53 | 3,943 | 2,797 | -154.09966 | 1.482 | 298.15 | 0.854 | 13.976 | -4.167 |
N.N.Q.C.S | NC(=O)CC[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](CS)NC1=O | 5 | 67 | 37 | 143 | 143 | -119.44709 | 31.421 | 298.15 | 0.807 | 5.004 | -1.492 |
Mel.y.P.MeT.V | CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 90 | 43 | 4,071 | 1,005 | -133.67227 | 66.037 | 298.15 | 0.374 | 11.691 | -3.486 |
T.P.S.MeV.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 36 | 3,215 | 816 | -115.59949 | 22.851 | 298.15 | 0.376 | 13.293 | -3.963 |
G.L.L.Mev.t | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 78 | 35 | 3,867 | 737 | -112.54583 | 33.662 | 298.15 | 0.683 | 13.942 | -4.157 |
MeW.MeI.F.L.T | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 102 | 50 | 5,382 | 1,259 | -150.06629 | 28.626 | 298.15 | 0.443 | 14.574 | -4.345 |
L.S.Mes.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 43 | 4,376 | 2,482 | -132.90709 | 24.95 | 298.15 | 0.542 | 12.833 | -3.826 |
F.f.V.MeF.W | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 103 | 55 | 2,413 | 776 | -156.7814 | 60.507 | 298.15 | 0.378 | 11.849 | -3.533 |
A.Q.F.S.Mes | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 38 | 914 | 380 | -118.9933 | 48.261 | 298.15 | 0.639 | 8.967 | -2.674 |
MeY.I.S.Mew.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 5 | 105 | 55 | 3,730 | 1,329 | -163.60418 | 50.552 | 298.15 | 0.369 | 12.759 | -3.804 |
Q.F.N.W.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 95 | 53 | 542 | 342 | -154.88076 | 19.344 | 298.15 | 0.887 | 8.991 | -2.681 |
MeF.Y.Mew.Mec.C | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 96 | 52 | 6,639 | 3,792 | -152.45584 | 6.943 | 298.15 | 0.798 | 14.726 | -4.391 |
C.Mei.Q.Q.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 83 | 40 | 3,607 | 1,700 | -127.8875 | 10.463 | 298.15 | 0.583 | 12.176 | -3.63 |
F.y.t.MeA.F | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O | 5 | 88 | 47 | 2,119 | 792 | -139.12577 | 24.9 | 298.15 | 0.609 | 11.805 | -3.52 |
Y.y.T.y.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 50 | 4,339 | 2,648 | -150.52678 | 9.343 | 298.15 | 1.034 | 13.802 | -4.115 |
I.W.S.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 43 | 2,540 | 1,345 | -130.99725 | 26.703 | 298.15 | 0.566 | 12.121 | -3.614 |
L.A.G.T.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 61 | 30 | 1,686 | 768 | -96.79049 | 26.554 | 298.15 | 0.474 | 11.394 | -3.397 |
Q.Mev.L.W.w | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 103 | 53 | 2,006 | 897 | -157.0776 | 52.931 | 298.15 | 0.395 | 12.535 | -3.737 |
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