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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.Y.L.T.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 45 | 1,225 | 453 | -141.34371 | 24.338 | 298.15 | 0.244 | 10.849 | -3.235 |
w.T.W.t.G | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 83 | 46 | 1,303 | 915 | -136.54286 | 23.921 | 298.15 | 0.681 | 9.487 | -2.829 |
MeT.Q.G.F.W | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 85 | 46 | 1,213 | 608 | -137.56081 | 26.379 | 298.15 | 0.71 | 10.769 | -3.211 |
F.i.G.l.l | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC1=O | 5 | 84 | 39 | 5,819 | 3,037 | -120.20099 | 73.32 | 298.15 | 0.287 | 13.708 | -4.087 |
C.Mew.a.C.Mew | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 5 | 86 | 47 | 2,786 | 1,574 | -138.06847 | 21.697 | 298.15 | 0.946 | 12.59 | -3.754 |
F.W.I.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 81 | 43 | 2,583 | 1,743 | -127.07342 | 10.047 | 298.15 | 0.815 | 12.39 | -3.694 |
W.F.L.Y.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 100 | 52 | 3,992 | 2,447 | -152.29935 | 27.521 | 298.15 | 0.459 | 11.817 | -3.523 |
MeA.L.N.Q.n | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 39 | 883 | 254 | -124.80641 | 44.745 | 298.15 | 0.227 | 10.621 | -3.167 |
A.F.I.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 84 | 39 | 5,425 | 1,597 | -120.2014 | 46.702 | 298.15 | 0.569 | 12.851 | -3.831 |
A.W.I.W.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 48 | 3,390 | 1,030 | -141.07444 | 21.814 | 298.15 | 0.571 | 12.817 | -3.821 |
Mes.Mes.MeA.Q.MeG | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 68 | 34 | 2,084 | 160 | -110.43158 | 19.532 | 298.15 | 0.231 | 12.241 | -3.65 |
T.N.V.A.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 61 | 31 | 882 | 217 | -100.04387 | 89.279 | 298.15 | 0.187 | 8.845 | -2.637 |
N.V.A.MeF.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 74 | 38 | 2,470 | 662 | -117.27932 | 28.896 | 298.15 | 0.428 | 12.332 | -3.677 |
C.Q.Men.P.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 5 | 76 | 40 | 1,702 | 1,206 | -127.0375 | 7.642 | 298.15 | 0.907 | 10.331 | -3.08 |
W.Q.L.A.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 86 | 43 | 2,895 | 1,236 | -131.27515 | 68.463 | 298.15 | 0.231 | 12.25 | -3.652 |
MeQ.P.N.L.Mef | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 90 | 45 | 4,199 | 1,479 | -138.51151 | 33.899 | 298.15 | 0.625 | 12.736 | -3.797 |
W.W.V.T.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 92 | 50 | 1,308 | 507 | -148.47484 | 37.241 | 298.15 | 0.62 | 10.585 | -3.156 |
Q.L.G.G.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 5 | 70 | 36 | 952 | 438 | -110.86151 | 17.607 | 298.15 | 0.644 | 11.117 | -3.315 |
Q.C.Mey.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 42 | 2,265 | 1,001 | -131.75396 | 28.041 | 298.15 | 0.502 | 11.426 | -3.407 |
G.I.G.A.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 54 | 27 | 1,457 | 524 | -87.20423 | 11.627 | 298.15 | 0.567 | 12.021 | -3.584 |
I.F.W.w.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 53 | 1,394 | 737 | -153.69543 | 21.466 | 298.15 | 0.572 | 10.713 | -3.194 |
Q.F.F.Y.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 102 | 57 | 2,777 | 1,971 | -164.18352 | 21.199 | 298.15 | 0.997 | 10.555 | -3.147 |
L.C.A.MeV.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 78 | 35 | 7,103 | 2,398 | -111.72458 | 13.083 | 298.15 | 0.673 | 14.321 | -4.27 |
A.A.P.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 67 | 32 | 870 | 49 | -102.04175 | 38.588 | 298.15 | 0.506 | 11.393 | -3.397 |
N.MeI.A.A.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 72 | 34 | 2,713 | 476 | -108.64153 | 33.954 | 298.15 | 0.39 | 13.36 | -3.983 |
F.T.C.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 40 | 2,311 | 1,037 | -124.51207 | 40.819 | 298.15 | 0.653 | 10.971 | -3.271 |
Mec.MeA.W.s.MeQ | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 82 | 43 | 1,171 | 327 | -132.25308 | 44.304 | 298.15 | 0.353 | 10.222 | -3.048 |
I.I.Mes.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 82 | 37 | 5,001 | 1,598 | -118.95234 | 20.684 | 298.15 | 0.425 | 13.775 | -4.107 |
G.S.F.Meq.MeF | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 81 | 43 | 2,233 | 1,015 | -129.81052 | 28.454 | 298.15 | 0.776 | 10.944 | -3.263 |
Mes.p.Mes.MeT.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CO)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 79 | 40 | 2,822 | 732 | -125.04453 | 31.904 | 298.15 | 0.338 | 12.125 | -3.615 |
P.P.N.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 35 | 552 | 101 | -109.79893 | 46.497 | 298.15 | 0.42 | 9.158 | -2.731 |
N.Q.C.C.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 64 | 35 | 323 | 322 | -113.03146 | 22.548 | 298.15 | 1.014 | 6.359 | -1.896 |
T.Mew.Mew.Mew.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 115 | 63 | 1,942 | 491 | -179.48874 | 62.837 | 298.15 | 0.328 | 11.076 | -3.302 |
L.A.S.P.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 64 | 31 | 1,494 | 312 | -98.86706 | 17.248 | 298.15 | 0.525 | 12.763 | -3.805 |
L.A.A.L.f | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 78 | 37 | 4,023 | 1,542 | -113.8719 | 56.889 | 298.15 | 0.454 | 13.459 | -4.013 |
MeT.C.G.L.Mec | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 68 | 33 | 3,146 | 1,351 | -106.3688 | 25.218 | 298.15 | 0.741 | 11.763 | -3.507 |
L.W.G.G.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 38 | 1,184 | 631 | -115.43711 | 19.482 | 298.15 | 0.934 | 10.746 | -3.204 |
MeY.Mey.C.G.F | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 86 | 47 | 2,686 | 963 | -139.21511 | 9.783 | 298.15 | 0.701 | 12.474 | -3.719 |
N.F.Y.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 96 | 54 | 673 | 476 | -158.95973 | 7.281 | 298.15 | 0.797 | 10.631 | -3.17 |
C.Q.F.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 44 | 1,093 | 657 | -133.06578 | 47.925 | 298.15 | 0.627 | 8.318 | -2.48 |
T.T.P.V.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 37 | 773 | 150 | -118.93909 | 80.51 | 298.15 | 0.3 | 8.954 | -2.67 |
Y.l.F.V.V | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 45 | 4,584 | 2,278 | -136.00389 | 26.768 | 298.15 | 0.511 | 13.573 | -4.047 |
F.T.F.Q.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 45 | 1,028 | 355 | -137.05547 | 32.851 | 298.15 | 0.38 | 10.029 | -2.99 |
F.A.L.Men.Y | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 87 | 45 | 3,953 | 2,295 | -136.16195 | 32.518 | 298.15 | 0.884 | 12.795 | -3.815 |
Meq.Y.A.S.Q | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 42 | 1,794 | 1,230 | -131.836 | 16.456 | 298.15 | 0.778 | 10.555 | -3.147 |
Mev.N.MeI.G.Q | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 79 | 38 | 3,613 | 771 | -121.46831 | 35.278 | 298.15 | 0.455 | 12.784 | -3.812 |
P.p.P.F.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccccc1 | 5 | 73 | 38 | 702 | 512 | -114.08612 | 7.104 | 298.15 | 0.637 | 8.765 | -2.613 |
P.C.T.Y.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 41 | 696 | 368 | -127.58116 | 19.235 | 298.15 | 0.674 | 9.093 | -2.711 |
N.I.f.Q.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 91 | 48 | 809 | 133 | -145.83241 | 33.546 | 298.15 | 0.475 | 10.449 | -3.115 |
L.Men.L.Q.W | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 96 | 48 | 3,966 | 1,940 | -147.27001 | 54.096 | 298.15 | 0.333 | 13.126 | -3.913 |
W.Q.S.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 42 | 583 | 365 | -130.80527 | 26.091 | 298.15 | 0.899 | 7.864 | -2.345 |
I.V.A.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 75 | 35 | 2,760 | 659 | -111.80937 | 43.686 | 298.15 | 0.306 | 12.151 | -3.623 |
N.W.V.F.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 46 | 2,938 | 1,855 | -136.7422 | 12.387 | 298.15 | 0.828 | 11.285 | -3.365 |
F.P.Q.V.P | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 41 | 636 | 174 | -124.68755 | 33.761 | 298.15 | 0.622 | 9.983 | -2.976 |
S.L.Mel.F.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 82 | 39 | 8,685 | 4,297 | -121.09942 | 37.482 | 298.15 | 0.698 | 13.088 | -3.902 |
A.I.W.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 42 | 8,105 | 3,468 | -128.8434 | 7.942 | 298.15 | 0.895 | 14.647 | -4.367 |
V.t.G.Meq.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 71 | 35 | 683 | 80 | -111.70545 | 84.051 | 298.15 | 0.269 | 9.208 | -2.745 |
F.i.N.N.N | CC[C@@H](C)[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](CC(N)=O)NC1=O | 5 | 81 | 43 | 1,632 | 770 | -133.35742 | 12.915 | 298.15 | 0.746 | 11.5 | -3.429 |
N.N.F.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 39 | 562 | 267 | -119.51826 | 24.633 | 298.15 | 0.722 | 8.761 | -2.612 |
Q.C.W.S.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 43 | 387 | 383 | -132.41768 | 39.797 | 298.15 | 1.048 | 5.341 | -1.593 |
MeA.V.A.Mev.T | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 72 | 33 | 2,426 | 152 | -106.2178 | 48.248 | 298.15 | 0.642 | 13.035 | -3.886 |
T.Y.w.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 46 | 791 | 395 | -139.29623 | 32.642 | 298.15 | 0.41 | 8.361 | -2.493 |
Y.V.l.Mew.T | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 97 | 49 | 4,726 | 1,843 | -147.81447 | 36.793 | 298.15 | 0.489 | 13.204 | -3.937 |
P.A.MeN.MeY.MeA | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 78 | 40 | 2,855 | 362 | -123.42411 | 22.926 | 298.15 | 0.549 | 13.148 | -3.92 |
W.I.Mey.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 98 | 52 | 5,448 | 3,004 | -153.2076 | 9.525 | 298.15 | 0.64 | 13.498 | -4.024 |
W.I.Q.S.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 42 | 1,387 | 761 | -129.0059 | 23.844 | 298.15 | 0.449 | 10.9 | -3.25 |
N.Q.W.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 45 | 1,299 | 291 | -137.77533 | 76.649 | 298.15 | 0.337 | 10.385 | -3.096 |
P.G.MeV.A.T | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 5 | 64 | 31 | 865 | 74 | -98.86874 | 62.202 | 298.15 | 0.46 | 10.809 | -3.223 |
Meq.q.q.q.A | 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](CCC(N)=O)N(C)C1=O | 5 | 81 | 42 | 518 | 106 | -134.47444 | 66.112 | 298.15 | 0.532 | 6.972 | -2.079 |
MeF.Met.T.I.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 92 | 43 | 6,031 | 1,347 | -134.65744 | 10.598 | 298.15 | 0.45 | 14.787 | -4.409 |
MeN.F.A.S.MeA | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 71 | 37 | 1,756 | 317 | -114.92481 | 36.005 | 298.15 | 0.573 | 11.761 | -3.507 |
Y.L.S.A.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 45 | 2,463 | 1,474 | -135.14082 | 26.284 | 298.15 | 0.925 | 12.367 | -3.687 |
F.N.W.A.P | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 45 | 600 | 347 | -132.48415 | 16.627 | 298.15 | 0.616 | 9.186 | -2.739 |
L.W.V.Q.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 49 | 1,628 | 592 | -146.16656 | 56.016 | 298.15 | 0.385 | 11.547 | -3.443 |
T.C.G.P.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 60 | 31 | 324 | 175 | -97.94103 | 31.699 | 298.15 | 0.773 | 7.058 | -2.104 |
A.p.Mey.Mey.G | C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 79 | 42 | 1,533 | 203 | -126.40209 | 7.964 | 298.15 | 0.435 | 13.756 | -4.101 |
MeA.W.MeG.Y.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 90 | 46 | 6,642 | 1,957 | -137.40153 | 19.33 | 298.15 | 0.487 | 14.435 | -4.304 |
G.W.Q.T.q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 79 | 43 | 409 | 313 | -132.33665 | 37.446 | 298.15 | 0.871 | 7.055 | -2.103 |
q.W.I.V.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 100 | 52 | 2,440 | 618 | -153.90969 | 27.961 | 298.15 | 0.444 | 12.746 | -3.8 |
A.G.F.W.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 82 | 46 | 1,862 | 1,090 | -133.29816 | 35.072 | 298.15 | 1.016 | 9.601 | -2.863 |
G.Mey.L.Y.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 50 | 3,823 | 1,630 | -149.54339 | 15.493 | 298.15 | 0.811 | 12.964 | -3.865 |
Y.P.Mef.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 42 | 1,593 | 367 | -125.49088 | 19.504 | 298.15 | 0.466 | 12.653 | -3.772 |
c.Y.N.t.N | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 41 | 985 | 696 | -128.75439 | 10.604 | 298.15 | 0.673 | 9.468 | -2.823 |
Q.MeG.a.MeT.F | C[C@H]1NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 74 | 38 | 2,165 | 600 | -118.09596 | 19.434 | 298.15 | 0.404 | 12.67 | -3.778 |
P.V.I.G.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 80 | 39 | 3,459 | 595 | -120.10653 | 10.969 | 298.15 | 0.566 | 13.398 | -3.995 |
P.I.T.MeC.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 37 | 3,281 | 787 | -117.947 | 43.862 | 298.15 | 0.447 | 12.37 | -3.688 |
MeG.l.N.W.A | CC(C)C[C@H]1NC(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 40 | 2,102 | 586 | -121.77622 | 28.572 | 298.15 | 0.843 | 11.858 | -3.535 |
MeV.l.N.MeG.F | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 40 | 3,008 | 352 | -123.53181 | 41.314 | 298.15 | 0.38 | 12.882 | -3.841 |
P.f.f.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 94 | 49 | 1,788 | 464 | -143.54627 | 45.31 | 298.15 | 0.578 | 11.465 | -3.418 |
F.F.W.w.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 5 | 99 | 56 | 799 | 608 | -159.08347 | 11.843 | 298.15 | 0.787 | 9.627 | -2.87 |
G.V.t.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 70 | 33 | 2,434 | 765 | -105.20464 | 30.921 | 298.15 | 0.521 | 11.684 | -3.484 |
P.V.F.q.q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 490 | 84 | -132.1972 | 63.56 | 298.15 | 0.381 | 7.916 | -2.36 |
G.W.P.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 86 | 48 | 567 | 565 | -140.22992 | 7.148 | 298.15 | 0.967 | 8.485 | -2.53 |
Y.A.C.V.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 37 | 2,746 | 906 | -114.86034 | 42.04 | 298.15 | 0.426 | 11.441 | -3.411 |
L.P.Y.Y.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 95 | 50 | 2,087 | 1,206 | -147.62538 | 33.916 | 298.15 | 0.65 | 10.463 | -3.119 |
Mel.f.L.Met.F | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 98 | 47 | 6,469 | 2,636 | -142.32384 | 31.246 | 298.15 | 0.636 | 13.909 | -4.147 |
W.F.T.MeF.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 98 | 53 | 659 | 188 | -155.62042 | 70.384 | 298.15 | 0.478 | 9.415 | -2.807 |
P.Y.F.S.Y | O=C1N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 5 | 87 | 48 | 1,139 | 607 | -142.18615 | 16.358 | 298.15 | 0.835 | 10.477 | -3.124 |
MeC.G.T.L.W | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 40 | 2,248 | 865 | -122.59343 | 21.731 | 298.15 | 0.554 | 12.159 | -3.625 |
MeA.I.W.S.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 3,190 | 1,426 | -138.30656 | 24.015 | 298.15 | 0.598 | 13.028 | -3.884 |
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