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.A.MeC.Y.Q | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 82 | 44 | 2,228 | 1,141 | -133.07689 | 13.659 | 298.15 | 0.65 | 11.877 | -3.541 |
n.L.l.l.F | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 91 | 43 | 6,952 | 3,933 | -133.03509 | 66.791 | 298.15 | 0.241 | 13.834 | -4.125 |
G.S.W.Men.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 75 | 40 | 2,759 | 1,315 | -122.66688 | 12.124 | 298.15 | 0.747 | 11.452 | -3.414 |
L.F.Q.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 92 | 45 | 2,850 | 410 | -139.53142 | 39.533 | 298.15 | 0.39 | 12.735 | -3.797 |
L.Q.Q.Q.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 40 | 880 | 253 | -127.97302 | 30.451 | 298.15 | 0.511 | 10.62 | -3.166 |
G.a.A.W.P | C[C@@H]1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 65 | 35 | 354 | 142 | -104.7692 | 82.668 | 298.15 | 0.245 | 5.562 | -1.658 |
F.C.N.l.s | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 5 | 75 | 39 | 981 | 593 | -121.3438 | 36.55 | 298.15 | 0.738 | 9.565 | -2.852 |
C.i.F.W.F | CC[C@@H](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 | 94 | 50 | 4,610 | 3,183 | -145.13372 | 6.303 | 298.15 | 0.858 | 13.455 | -4.012 |
MeC.w.w.L.F | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 101 | 54 | 3,827 | 2,414 | -156.04475 | 24.566 | 298.15 | 0.863 | 12.363 | -3.686 |
MeT.Met.L.Mey.MeN | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 94 | 46 | 4,786 | 1,468 | -145.23894 | 34.97 | 298.15 | 0.444 | 13.317 | -3.97 |
F.Mec.L.A.P | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 77 | 38 | 4,214 | 1,317 | -116.10558 | 17.693 | 298.15 | 0.893 | 14.191 | -4.231 |
G.I.P.G.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 58 | 29 | 690 | 215 | -92.52916 | 34.555 | 298.15 | 0.738 | 8.948 | -2.668 |
l.MeL.MeL.MeQ.MeV | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 102 | 44 | 7,360 | 826 | -140.30139 | 47.943 | 298.15 | 0.424 | 15.747 | -4.695 |
W.Y.MeG.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 42 | 3,276 | 1,421 | -124.7412 | 6.887 | 298.15 | 0.771 | 13.136 | -3.916 |
T.Mes.Y.Met.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 83 | 42 | 2,627 | 545 | -134.206 | 26.963 | 298.15 | 0.42 | 13.135 | -3.916 |
L.A.MeI.Mei.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 87 | 38 | 6,037 | 1,109 | -122.04619 | 22.798 | 298.15 | 0.339 | 15.514 | -4.625 |
MeL.P.T.G.W | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 81 | 41 | 3,415 | 1,042 | -124.66422 | 22.997 | 298.15 | 0.701 | 12.87 | -3.837 |
F.Y.MeW.A.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 5 | 97 | 51 | 7,394 | 2,164 | -149.13028 | 12.179 | 298.15 | 0.744 | 15.019 | -4.478 |
L.MeL.I.T.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 98 | 46 | 5,871 | 2,641 | -141.51149 | 67.77 | 298.15 | 0.25 | 14.157 | -4.221 |
C.G.T.Y.N | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 37 | 619 | 401 | -115.92011 | 23.111 | 298.15 | 0.786 | 8.73 | -2.603 |
MeY.P.MeY.MeQ.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 101 | 51 | 8,778 | 3,069 | -155.05695 | 13.906 | 298.15 | 0.638 | 14.371 | -4.285 |
N.G.V.MeN.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 36 | 1,525 | 357 | -115.14036 | 35.466 | 298.15 | 0.261 | 11.585 | -3.454 |
P.L.F.T.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 39 | 2,623 | 1,040 | -120.16989 | 10.684 | 298.15 | 0.594 | 12.973 | -3.868 |
I.V.T.P.T | CC[C@H](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(C)C)NC1=O | 5 | 77 | 36 | 2,059 | 308 | -115.60943 | 22.364 | 298.15 | 0.498 | 12.406 | -3.699 |
F.W.A.l.Y | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 50 | 4,829 | 2,896 | -145.96721 | 18.67 | 298.15 | 0.779 | 13.588 | -4.051 |
W.MeF.A.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 45 | 1,964 | 546 | -132.32314 | 26.176 | 298.15 | 0.535 | 12.769 | -3.807 |
V.f.F.A.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 90 | 48 | 3,321 | 1,560 | -138.72323 | 21.353 | 298.15 | 0.451 | 12.46 | -3.715 |
A.Mes.P.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC1=O | 5 | 70 | 33 | 1,432 | 320 | -105.2037 | 30.591 | 298.15 | 0.453 | 12.099 | -3.607 |
Q.T.C.F.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 45 | 940 | 422 | -137.14521 | 9.712 | 298.15 | 0.576 | 11.327 | -3.377 |
T.V.W.Q.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 2,487 | 1,034 | -129.00757 | 27.137 | 298.15 | 0.515 | 11.003 | -3.281 |
N.F.T.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 40 | 1,016 | 324 | -125.33087 | 22.725 | 298.15 | 0.385 | 11.053 | -3.295 |
F.p.f.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 45 | 3,230 | 1,005 | -134.08736 | 24.446 | 298.15 | 0.473 | 13.663 | -4.074 |
T.V.C.V.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 33 | 3,051 | 1,007 | -106.37398 | 36.332 | 298.15 | 0.678 | 12.371 | -3.688 |
n.t.Mec.Mey.Met | C[C@H](O)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 83 | 43 | 3,814 | 1,353 | -135.8102 | 15.912 | 298.15 | 0.694 | 13.134 | -3.916 |
T.l.Met.W.Q | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 91 | 46 | 3,967 | 1,905 | -142.57607 | 28.899 | 298.15 | 0.508 | 12.332 | -3.677 |
Y.I.L.p.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 43 | 3,822 | 1,487 | -132.93845 | 28.8 | 298.15 | 0.776 | 12.129 | -3.616 |
L.L.N.G.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 70 | 34 | 1,837 | 809 | -109.54019 | 28.778 | 298.15 | 0.436 | 11.303 | -3.37 |
G.I.F.Q.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 39 | 2,331 | 878 | -120.36203 | 28.162 | 298.15 | 0.521 | 12.809 | -3.819 |
F.V.A.Y.s | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 78 | 41 | 2,328 | 1,143 | -124.23206 | 37.87 | 298.15 | 0.644 | 11.51 | -3.432 |
V.V.G.F.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 37 | 1,531 | 443 | -114.03224 | 49.461 | 298.15 | 0.398 | 10.54 | -3.142 |
Y.Mef.F.Q.C | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 92 | 50 | 2,405 | 1,628 | -147.96632 | 24.046 | 298.15 | 0.71 | 10.449 | -3.115 |
Mey.MeC.Q.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 91 | 47 | 4,571 | 2,205 | -142.57657 | 24.167 | 298.15 | 0.528 | 11.963 | -3.567 |
N.W.V.Mes.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CO)N(C)C1=O | 5 | 75 | 40 | 1,297 | 533 | -122.66976 | 0.778 | 298.15 | 0.51 | 11.359 | -3.387 |
T.G.T.Q.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=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 | 66 | 34 | 767 | 316 | -111.34416 | 40.61 | 298.15 | 0.583 | 9.68 | -2.886 |
Q.N.T.T.V | CC(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](CCC(N)=O)NC1=O | 5 | 75 | 38 | 905 | 291 | -123.27631 | 62.095 | 298.15 | 0.28 | 9.569 | -2.853 |
V.G.T.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 34 | 938 | 240 | -109.54564 | 71.034 | 298.15 | 0.237 | 10.223 | -3.048 |
S.Met.L.W.P | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 43 | 2,767 | 776 | -131.90269 | 14.484 | 298.15 | 0.694 | 13.58 | -4.049 |
Mei.C.L.Q.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 85 | 39 | 5,097 | 2,266 | -124.55777 | 38.598 | 298.15 | 0.588 | 13.383 | -3.99 |
Y.I.F.V.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 42 | 3,760 | 2,100 | -126.49698 | 17.296 | 298.15 | 0.648 | 13.305 | -3.967 |
MeF.c.i.V.A | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 38 | 3,964 | 755 | -117.11493 | 26.284 | 298.15 | 0.439 | 14.153 | -4.22 |
t.T.MeL.W.Q | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 91 | 46 | 1,708 | 711 | -142.57986 | 52.787 | 298.15 | 0.218 | 11.976 | -3.571 |
MeC.N.Y.P.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CS | 5 | 74 | 40 | 1,318 | 691 | -123.59248 | 19.845 | 298.15 | 0.834 | 9.207 | -2.745 |
S.T.L.C.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 34 | 1,876 | 836 | -111.256 | 12.623 | 298.15 | 0.685 | 11.913 | -3.552 |
a.G.I.S.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 61 | 31 | 721 | 305 | -100.03755 | 23.666 | 298.15 | 0.203 | 9.49 | -2.829 |
C.I.V.L.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 36 | 7,932 | 3,458 | -114.89233 | 12.552 | 298.15 | 0.628 | 14.526 | -4.331 |
MeL.I.V.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 97 | 44 | 11,012 | 4,878 | -136.9445 | 20.831 | 298.15 | 0.707 | 15.24 | -4.544 |
T.Y.A.MeG.S | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 5 | 66 | 35 | 1,610 | 615 | -110.2429 | 39.088 | 298.15 | 0.704 | 10.772 | -3.212 |
Mes.l.Mes.MeW.C | CC(C)C[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 85 | 43 | 6,414 | 2,960 | -132.97883 | 22.859 | 298.15 | 0.691 | 13.34 | -3.977 |
G.C.Q.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 70 | 34 | 1,215 | 441 | -108.72231 | 65.547 | 298.15 | 0.375 | 10.385 | -3.096 |
Met.T.I.f.Mel | 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](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 92 | 43 | 4,106 | 762 | -134.67012 | 23.403 | 298.15 | 0.285 | 14.432 | -4.303 |
Mec.F.a.Y.G | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 39 | 2,766 | 1,147 | -117.08054 | 8.469 | 298.15 | 0.703 | 12.887 | -3.842 |
A.Q.P.V.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 35 | 1,749 | 556 | -109.79352 | 15.1 | 298.15 | 0.676 | 11.97 | -3.569 |
S.V.S.G.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 55 | 28 | 626 | 185 | -91.27374 | 37.93 | 298.15 | 0.468 | 9.806 | -2.924 |
Mes.N.t.F.t | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 40 | 1,619 | 632 | -126.23278 | 71.337 | 298.15 | 0.402 | 9.746 | -2.906 |
MeA.MeQ.c.MeQ.MeQ | C[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 84 | 42 | 2,143 | 534 | -134.37589 | 58.742 | 298.15 | 0.552 | 10.185 | -3.037 |
MeL.Y.G.I.MeL | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 91 | 42 | 6,800 | 1,354 | -130.61141 | 20.048 | 298.15 | 0.64 | 15.092 | -4.5 |
I.MeY.G.q.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 87 | 45 | 2,908 | 1,376 | -136.16007 | 20.291 | 298.15 | 0.484 | 12.52 | -3.733 |
MeC.I.A.c.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 73 | 34 | 6,120 | 2,319 | -108.64089 | 9.62 | 298.15 | 0.74 | 14.058 | -4.191 |
MeG.V.P.V.s | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](CO)NC1=O | 5 | 67 | 32 | 1,485 | 123 | -102.03758 | 24.912 | 298.15 | 0.401 | 13.005 | -3.877 |
A.MeT.N.V.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 36 | 2,118 | 280 | -116.04156 | 55.1 | 298.15 | 0.631 | 11.223 | -3.346 |
L.Y.W.A.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 46 | 4,099 | 2,199 | -137.41155 | 24.765 | 298.15 | 0.598 | 12.894 | -3.844 |
Q.V.W.Q.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 45 | 1,137 | 573 | -137.85283 | 19.511 | 298.15 | 0.596 | 9.609 | -2.865 |
N.C.G.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 61 | 31 | 1,643 | 709 | -99.22073 | 25.693 | 298.15 | 0.539 | 10.811 | -3.223 |
t.MeF.A.P.MeN | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 1,792 | 360 | -123.41967 | 36.386 | 298.15 | 0.262 | 11.561 | -3.447 |
C.W.S.Y.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 5 | 88 | 50 | 1,482 | 1,263 | -147.84987 | 5.915 | 298.15 | 0.91 | 11.406 | -3.401 |
W.N.S.F.L | 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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 3,171 | 2,202 | -140.72418 | 14.646 | 298.15 | 0.757 | 11.978 | -3.571 |
Y.C.Y.N.p | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 81 | 45 | 1,092 | 918 | -136.14845 | 25.714 | 298.15 | 1.597 | 8.05 | -2.4 |
N.Q.MeN.Mew.Y | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 96 | 53 | 1,552 | 672 | -160.07058 | 29.786 | 298.15 | 0.625 | 10.24 | -3.053 |
N.Q.MeI.MeG.Mel | CC[C@H](C)[C@H]1C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 85 | 40 | 4,555 | 1,196 | -127.79923 | 33.034 | 298.15 | 0.326 | 13.585 | -4.05 |
A.Y.T.Y.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 48 | 2,399 | 1,230 | -144.11056 | 6.556 | 298.15 | 0.702 | 13.007 | -3.878 |
C.l.P.C.S | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 66 | 33 | 2,849 | 1,680 | -105.36286 | 21.503 | 298.15 | 0.978 | 10.462 | -3.119 |
N.f.V.S.Q | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 41 | 854 | 231 | -127.76451 | 48.403 | 298.15 | 0.626 | 9.275 | -2.765 |
P.T.P.C.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 36 | 534 | 312 | -113.94073 | 12.408 | 298.15 | 0.776 | 8.931 | -2.663 |
S.MeT.t.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 66 | 33 | 1,511 | 434 | -107.00315 | 52.389 | 298.15 | 0.731 | 10.206 | -3.043 |
Mew.G.W.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 5 | 84 | 45 | 2,528 | 1,019 | -131.57555 | 28.215 | 298.15 | 0.598 | 11.576 | -3.451 |
I.MeF.P.MeF.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 98 | 47 | 5,192 | 525 | -140.40638 | 50.606 | 298.15 | 0.386 | 13.964 | -4.163 |
N.P.S.S.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 39 | 727 | 563 | -122.05881 | 14.361 | 298.15 | 1.188 | 9.214 | -2.747 |
C.A.T.N.F | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 37 | 1,260 | 610 | -115.01061 | 11.99 | 298.15 | 0.399 | 10.647 | -3.174 |
Q.L.Q.F.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 42 | 1,409 | 664 | -130.02857 | 36.504 | 298.15 | 0.656 | 10.888 | -3.246 |
f.MeV.c.f.T | CC(C)[C@H]1C(=O)N[C@H](CS)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 | 84 | 43 | 3,940 | 1,759 | -129.73757 | 21.97 | 298.15 | 0.645 | 12.89 | -3.843 |
Q.A.w.S.N | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 42 | 558 | 355 | -129.17171 | 17.988 | 298.15 | 0.716 | 7.99 | -2.382 |
P.P.T.T.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 35 | 1,329 | 407 | -111.50282 | 19.812 | 298.15 | 0.817 | 11.327 | -3.377 |
S.i.F.MeV.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 41 | 6,967 | 3,067 | -127.43095 | 28.276 | 298.15 | 0.787 | 14.332 | -4.273 |
T.F.G.I.n | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 74 | 38 | 3,220 | 1,414 | -118.09616 | 14.961 | 298.15 | 0.71 | 12 | -3.578 |
I.I.F.Q.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 43 | 1,609 | 672 | -132.02084 | 46.19 | 298.15 | 0.378 | 11.711 | -3.492 |
A.S.W.Mei.G | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 74 | 38 | 1,794 | 585 | -116.16967 | 9.944 | 298.15 | 0.447 | 11.931 | -3.557 |
Men.Mei.N.A.Mec | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 77 | 38 | 3,773 | 830 | -121.54406 | 17.248 | 298.15 | 0.756 | 13.631 | -4.064 |
C.F.I.T.P | CC[C@H](C)[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 | 78 | 39 | 2,520 | 905 | -120.1693 | 19.142 | 298.15 | 0.645 | 11.838 | -3.53 |
P.T.MeQ.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 91 | 46 | 1,873 | 838 | -140.66718 | 51.167 | 298.15 | 0.553 | 10.559 | -3.148 |
W.L.W.W.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 105 | 57 | 2,509 | 1,680 | -162.69843 | 6.437 | 298.15 | 1.055 | 11.74 | -3.5 |
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