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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.Men.A.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 43 | 3,293 | 1,701 | -134.1039 | 41.679 | 298.15 | 0.674 | 11.598 | -3.458 |
W.W.L.W.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 101 | 55 | 3,744 | 2,313 | -157.37424 | 23.549 | 298.15 | 0.81 | 12.13 | -3.617 |
P.I.Mei.F.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 94 | 43 | 5,688 | 1,700 | -131.85776 | 34.879 | 298.15 | 0.497 | 14.098 | -4.203 |
V.A.F.Met.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 74 | 37 | 1,675 | 418 | -115.66584 | 26.203 | 298.15 | 0.418 | 12.55 | -3.742 |
Mei.T.N.A.MeL | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 5 | 82 | 38 | 3,473 | 674 | -122.20944 | 44.895 | 298.15 | 0.289 | 12.496 | -3.726 |
W.N.T.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 43 | 2,923 | 1,865 | -132.25232 | 9.226 | 298.15 | 0.853 | 11.719 | -3.494 |
n.I.S.MeG.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CO)NC1=O | 5 | 74 | 38 | 1,854 | 773 | -118.09621 | 47.673 | 298.15 | 0.639 | 10.728 | -3.199 |
S.F.L.C.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 71 | 36 | 2,394 | 1,172 | -111.67714 | 11.576 | 298.15 | 0.57 | 12.327 | -3.675 |
N.Q.G.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 67 | 34 | 902 | 337 | -108.80383 | 42.881 | 298.15 | 0.39 | 9.538 | -2.844 |
I.I.p.S.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 83 | 40 | 4,882 | 2,715 | -123.25623 | 18.319 | 298.15 | 0.692 | 13.871 | -4.136 |
Y.F.T.F.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 45 | 2,301 | 1,224 | -132.78689 | 18.563 | 298.15 | 1.01 | 11.653 | -3.474 |
F.W.P.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 44 | 2,473 | 1,321 | -129.15212 | 6.02 | 298.15 | 0.53 | 12.601 | -3.757 |
S.P.W.W.C | O=C1N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 84 | 47 | 1,477 | 1,457 | -137.8741 | 2.735 | 298.15 | 1.25 | 11.341 | -3.381 |
A.L.T.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 40 | 4,691 | 2,390 | -125.17986 | 20.727 | 298.15 | 0.6 | 13.909 | -4.147 |
L.I.L.MeT.y | 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)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 44 | 7,353 | 2,980 | -137.8478 | 28.321 | 298.15 | 0.667 | 15.356 | -4.578 |
MeG.G.Met.P.MeC | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CS)C(=O)N(C)CC(=O)NCC(=O)N1C | 5 | 62 | 31 | 1,699 | 151 | -98.94923 | 35.325 | 298.15 | 0.373 | 11.272 | -3.361 |
F.P.C.MeG.A | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 65 | 34 | 974 | 257 | -103.43848 | 14.307 | 298.15 | 0.606 | 11.4 | -3.399 |
Q.I.S.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 39 | 2,312 | 1,014 | -125.53483 | 41.043 | 298.15 | 0.526 | 11.851 | -3.533 |
W.L.V.P.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 43 | 2,655 | 1,321 | -129.10022 | 20.397 | 298.15 | 0.431 | 12.024 | -3.585 |
Q.MeI.G.N.Meq | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 80 | 40 | 766 | 145 | -127.96827 | 84.988 | 298.15 | 0.244 | 9.691 | -2.889 |
G.F.F.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN1 | 5 | 65 | 36 | 959 | 686 | -107.47957 | 15.444 | 298.15 | 0.986 | 9.764 | -2.911 |
Q.V.N.G.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 61 | 32 | 706 | 348 | -102.46903 | 17.269 | 298.15 | 0.523 | 9.606 | -2.864 |
N.I.S.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 62 | 32 | 534 | 244 | -103.28522 | 52.716 | 298.15 | 0.413 | 7.02 | -2.093 |
P.L.C.P.T | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 72 | 35 | 944 | 203 | -110.61304 | 16.299 | 298.15 | 0.571 | 11.259 | -3.357 |
C.n.F.W.F | NC(=O)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 50 | 2,172 | 1,834 | -145.2961 | 5.524 | 298.15 | 0.906 | 10.969 | -3.271 |
f.V.L.Q.MeS | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 42 | 2,875 | 1,034 | -130.76714 | 42.695 | 298.15 | 0.417 | 12.973 | -3.868 |
S.P.V.T.T | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 34 | 1,386 | 445 | -110.1679 | 21.684 | 298.15 | 0.451 | 10.491 | -3.128 |
Mes.C.L.N.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 35 | 2,182 | 1,014 | -112.86625 | 17.317 | 298.15 | 0.586 | 11.492 | -3.426 |
V.S.A.P.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 33 | 354 | 69 | -105.36528 | 47.304 | 298.15 | 0.195 | 8.689 | -2.59 |
I.G.MeV.G.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O | 5 | 66 | 32 | 1,729 | 468 | -102.30375 | 53.151 | 298.15 | 0.273 | 11.394 | -3.397 |
F.G.S.G.Y | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)N1 | 5 | 66 | 37 | 1,302 | 927 | -111.55879 | 22.025 | 298.15 | 1.416 | 9.933 | -2.962 |
n.MeL.w.Mey.n | CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 98 | 52 | 4,310 | 2,187 | -156.74001 | 35.412 | 298.15 | 0.466 | 11.648 | -3.473 |
C.T.MeI.l.C | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 77 | 36 | 4,228 | 2,281 | -115.86837 | 12.592 | 298.15 | 0.923 | 14.024 | -4.181 |
S.T.S.Y.W | 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)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 45 | 862 | 535 | -136.93921 | 23.027 | 298.15 | 0.874 | 8.601 | -2.564 |
Y.Y.V.C.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 76 | 41 | 2,378 | 1,597 | -124.32144 | 7.558 | 298.15 | 1.207 | 13.305 | -3.967 |
Met.W.MeN.Met.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 85 | 44 | 3,470 | 697 | -136.24468 | 40.334 | 298.15 | 0.416 | 13.194 | -3.934 |
S.Q.G.I.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 35 | 946 | 548 | -112.86629 | 20.033 | 298.15 | 0.722 | 9.978 | -2.975 |
F.A.L.S.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 37 | 1,807 | 517 | -115.66897 | 67.216 | 298.15 | 0.304 | 10.508 | -3.133 |
F.MeF.S.Y.Q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 92 | 50 | 1,254 | 692 | -148.78 | 39.198 | 298.15 | 0.775 | 9.957 | -2.969 |
F.q.Y.A.Y | C[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](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 49 | 1,027 | 564 | -145.63407 | 27.972 | 298.15 | 0.579 | 9.973 | -2.974 |
F.L.V.s.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 40 | 5,454 | 2,783 | -124.2671 | 48.829 | 298.15 | 0.402 | 13.807 | -4.116 |
G.L.I.MeA.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 71 | 32 | 3,493 | 167 | -102.14408 | 27.402 | 298.15 | 0.381 | 14.563 | -4.342 |
Met.L.T.L.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 38 | 4,232 | 1,751 | -123.8484 | 30.263 | 298.15 | 0.469 | 13.619 | -4.06 |
C.W.w.G.Mef | CN1C(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 5 | 89 | 50 | 1,442 | 978 | -143.37602 | 18.669 | 298.15 | 1.031 | 9.985 | -2.977 |
Q.n.Q.MeG.W | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C1=O | 5 | 82 | 45 | 399 | 273 | -137.93645 | 21.986 | 298.15 | 0.42 | 6.602 | -1.968 |
Y.N.t.Mec.Mef | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 86 | 46 | 3,347 | 1,191 | -140.30768 | 12.215 | 298.15 | 0.727 | 13.159 | -3.923 |
I.W.Q.T.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 44 | 1,887 | 1,120 | -135.41996 | 13.615 | 298.15 | 0.634 | 12.223 | -3.644 |
F.G.MeA.f.n | C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 5 | 74 | 40 | 1,511 | 592 | -119.41891 | 34.713 | 298.15 | 0.82 | 10.895 | -3.248 |
L.Q.MeC.L.f | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 43 | 4,821 | 2,612 | -133.11429 | 58.349 | 298.15 | 0.391 | 12.341 | -3.68 |
I.MeI.Mec.C.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 82 | 37 | 5,626 | 1,798 | -118.13829 | 11.376 | 298.15 | 0.686 | 14.701 | -4.383 |
G.i.Met.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)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)CNC1=O | 5 | 82 | 38 | 5,622 | 1,266 | -122.20714 | 29.798 | 298.15 | 0.302 | 13.16 | -3.924 |
S.L.S.Met.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 75 | 37 | 1,458 | 412 | -120.84091 | 54.775 | 298.15 | 0.438 | 10.218 | -3.047 |
Mes.Y.T.L.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 41 | 3,070 | 1,423 | -129.24334 | 33.711 | 298.15 | 0.533 | 12.601 | -3.757 |
V.p.N.F.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 78 | 41 | 1,014 | 454 | -125.8555 | 22.646 | 298.15 | 0.698 | 10.048 | -2.996 |
L.N.P.T.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 38 | 2,562 | 969 | -121.20193 | 38.658 | 298.15 | 0.482 | 13.157 | -3.923 |
V.Q.I.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 75 | 35 | 1,690 | 540 | -111.8103 | 83.979 | 298.15 | 0.148 | 11.777 | -3.511 |
MeS.i.MeS.MeS.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C1=O | 5 | 75 | 37 | 2,899 | 889 | -120.82821 | 71.329 | 298.15 | 0.415 | 11.578 | -3.452 |
G.Mey.Q.P.G | CN1C(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 69 | 37 | 203 | 70 | -113.93398 | 24.616 | 298.15 | 0.254 | 7.196 | -2.146 |
N.A.MeF.Q.G | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 71 | 38 | 609 | 189 | -117.36038 | 57.054 | 298.15 | 0.298 | 7.854 | -2.342 |
Y.A.W.W.Met | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 53 | 2,657 | 1,617 | -154.60884 | 22.319 | 298.15 | 0.568 | 11.501 | -3.429 |
Y.C.F.Q.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 86 | 46 | 1,310 | 556 | -140.31485 | 18.117 | 298.15 | 0.867 | 12.04 | -3.59 |
T.P.G.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 33 | 1,703 | 269 | -105.20256 | 66.019 | 298.15 | 0.4 | 10.633 | -3.17 |
T.Y.Y.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 51 | 1,306 | 678 | -152.86673 | 16.56 | 298.15 | 0.679 | 11.579 | -3.452 |
W.W.I.T.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 92 | 49 | 2,900 | 1,800 | -145.21971 | 21.58 | 298.15 | 0.764 | 12.151 | -3.623 |
f.q.S.V.W | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 773 | 221 | -140.73681 | 24.889 | 298.15 | 0.476 | 10.095 | -3.01 |
P.G.c.c.A | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 53 | 28 | 661 | 382 | -88.62738 | 18.659 | 298.15 | 1.077 | 9.127 | -2.721 |
T.S.Y.Men.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 84 | 46 | 851 | 612 | -142.03566 | 22.73 | 298.15 | 0.417 | 8.914 | -2.658 |
F.V.A.P.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 84 | 44 | 1,589 | 706 | -129.15926 | 17.572 | 298.15 | 0.616 | 12.062 | -3.596 |
S.P.Y.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 44 | 1,830 | 870 | -132.7191 | 11.631 | 298.15 | 0.634 | 12.345 | -3.681 |
MeQ.Mec.MeL.P.P | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 84 | 40 | 3,846 | 625 | -125.6992 | 32.6 | 298.15 | 0.799 | 11.215 | -3.344 |
Q.MeS.Q.A.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 39 | 644 | 240 | -125.70538 | 28.32 | 298.15 | 0.582 | 8.821 | -2.63 |
A.I.I.W.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 93 | 47 | 3,101 | 1,469 | -140.57755 | 66.829 | 298.15 | 0.322 | 11.168 | -3.33 |
S.V.A.P.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 62 | 31 | 628 | 145 | -98.94952 | 22.374 | 298.15 | 0.502 | 10.886 | -3.246 |
Q.Mec.G.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 35 | 1,133 | 189 | -112.79271 | 33.927 | 298.15 | 0.404 | 11.462 | -3.418 |
Y.L.Mew.C.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 92 | 48 | 4,134 | 1,788 | -144.7245 | 23.09 | 298.15 | 0.721 | 13.468 | -4.015 |
T.G.T.V.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 33 | 1,169 | 360 | -107.27495 | 20.216 | 298.15 | 0.23 | 10.816 | -3.225 |
F.a.w.Met.A | 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)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 43 | 1,470 | 376 | -127.90232 | 52.469 | 298.15 | 0.267 | 9.943 | -2.965 |
I.Y.L.Q.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 44 | 2,514 | 483 | -138.01254 | 28 | 298.15 | 0.385 | 14.662 | -4.372 |
N.N.F.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 40 | 323 | 180 | -125.49069 | 47.86 | 298.15 | 0.474 | 6.613 | -1.972 |
F.S.V.p.V | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 38 | 1,553 | 568 | -116.92848 | 66.514 | 298.15 | 0.411 | 10.652 | -3.176 |
Y.Met.C.Mes.A | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 38 | 2,828 | 989 | -119.82002 | 31.731 | 298.15 | 0.528 | 12.386 | -3.693 |
G.I.y.Met.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 39 | 4,094 | 1,428 | -122.01249 | 18.535 | 298.15 | 0.724 | 14.118 | -4.209 |
Men.c.Men.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 66 | 35 | 656 | 125 | -112.94481 | 29.469 | 298.15 | 0.353 | 9.923 | -2.959 |
T.I.MeW.W.A | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 94 | 49 | 2,573 | 758 | -145.14617 | 64.046 | 298.15 | 0.207 | 11.289 | -3.366 |
L.P.L.Q.MeV | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 40 | 6,478 | 2,441 | -126.63288 | 56.884 | 298.15 | 0.397 | 12.924 | -3.853 |
L.F.MeF.N.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 99 | 51 | 4,017 | 1,270 | -150.14095 | 34.143 | 298.15 | 0.525 | 13.329 | -3.974 |
P.C.W.C.a | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 38 | 1,920 | 1,400 | -114.42978 | 5.175 | 298.15 | 1.139 | 11.884 | -3.543 |
MeF.G.MeW.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 78 | 42 | 2,184 | 867 | -124.72583 | 36.647 | 298.15 | 0.555 | 11.734 | -3.498 |
G.MeL.Mei.MeY.i | 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](CC(C)C)N(C)C(=O)CNC1=O | 5 | 94 | 43 | 8,540 | 2,335 | -133.77536 | 24.928 | 298.15 | 0.459 | 15.425 | -4.599 |
I.G.L.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 76 | 37 | 3,781 | 1,879 | -114.77629 | 8.376 | 298.15 | 0.714 | 13.165 | -3.925 |
MeA.C.S.n.n | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 63 | 34 | 900 | 338 | -109.78381 | 40.806 | 298.15 | 0.504 | 8.837 | -2.635 |
s.V.N.G.Y | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 37 | 1,480 | 886 | -115.8389 | 30.721 | 298.15 | 1.055 | 10.456 | -3.118 |
N.S.S.C.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 61 | 33 | 138 | 138 | -106.33693 | 21.581 | 298.15 | 0.619 | 5.121 | -1.527 |
W.W.S.G.S | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N1 | 5 | 77 | 44 | 286 | 285 | -130.20239 | 19.81 | 298.15 | 0.876 | 6.153 | -1.834 |
N.C.L.MeQ.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 75 | 38 | 2,097 | 915 | -121.63394 | 10.154 | 298.15 | 0.568 | 11.539 | -3.44 |
G.Q.V.T.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 36 | 494 | 133 | -116.04369 | 70.866 | 298.15 | 0.409 | 8.601 | -2.564 |
Q.N.Y.Mef.q | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 5 | 92 | 50 | 844 | 368 | -152.32792 | 30.283 | 298.15 | 0.709 | 9.684 | -2.887 |
t.MeW.N.t.MeW | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 96 | 52 | 2,688 | 1,071 | -155.70575 | 22.716 | 298.15 | 0.58 | 11.89 | -3.545 |
W.N.Mec.P.Y | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 5 | 87 | 48 | 1,727 | 1,075 | -142.97885 | 4.894 | 298.15 | 0.738 | 11.222 | -3.346 |
G.S.W.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 44 | 453 | 362 | -131.22594 | 24.247 | 298.15 | 1.222 | 8.287 | -2.471 |
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