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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
N.s.A.C.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 68 | 34 | 3,508 | 1,405 | -109.6164 | 25.624 | 298.15 | 0.946 | 12.27 | -3.658 |
G.P.Y.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 1,463 | 553 | -115.92627 | 10.304 | 298.15 | 0.519 | 11.011 | -3.283 |
S.Meq.Q.MeF.MeW | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 5 | 98 | 52 | 1,884 | 517 | -156.72085 | 45.927 | 298.15 | 0.542 | 10.53 | -3.14 |
P.MeS.W.Mev.V | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 43 | 2,257 | 382 | -130.9989 | 35.556 | 298.15 | 0.214 | 13.425 | -4.003 |
P.F.N.S.Meq | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 5 | 79 | 42 | 1,011 | 522 | -129.9153 | 21.737 | 298.15 | 0.795 | 9.254 | -2.759 |
Mel.W.F.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 96 | 48 | 6,282 | 3,892 | -143.72978 | 46.652 | 298.15 | 0.338 | 13.294 | -3.964 |
c.G.Mey.A.c | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 63 | 34 | 2,324 | 1,426 | -105.43479 | 11.96 | 298.15 | 0.825 | 11.923 | -3.555 |
C.F.T.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 1,879 | 957 | -121.3456 | 23.707 | 298.15 | 0.522 | 10.557 | -3.147 |
Mei.Mei.P.A.F | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 88 | 41 | 4,643 | 486 | -125.51761 | 21.195 | 298.15 | 0.447 | 14.677 | -4.376 |
G.G.L.L.C | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 63 | 30 | 5,418 | 2,494 | -95.8868 | 6.644 | 298.15 | 1.018 | 14.296 | -4.262 |
MeW.I.Met.W.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 108 | 57 | 7,071 | 4,006 | -167.27273 | 39.384 | 298.15 | 0.815 | 13.047 | -3.89 |
W.P.N.Y.C | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 47 | 873 | 711 | -139.81318 | 9.384 | 298.15 | 1.264 | 10.316 | -3.076 |
W.Q.T.W.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 56 | 1,122 | 401 | -163.36422 | 65.614 | 298.15 | 0.701 | 8.926 | -2.661 |
Mey.A.MeN.y.MeN | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 89 | 48 | 3,512 | 905 | -146.73814 | 40.102 | 298.15 | 0.474 | 12.567 | -3.747 |
L.F.C.Y.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 48 | 5,596 | 3,814 | -141.46615 | 7.624 | 298.15 | 1.279 | 14.282 | -4.258 |
MeY.V.W.Mes.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 2,553 | 1,180 | -147.97099 | 31.852 | 298.15 | 0.513 | 11.505 | -3.43 |
W.G.F.G.Mec | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 5 | 72 | 40 | 973 | 596 | -117.57787 | 32.275 | 298.15 | 0.966 | 9.04 | -2.695 |
L.P.G.W.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 42 | 5,578 | 2,405 | -126.93261 | 18.826 | 298.15 | 0.72 | 14.382 | -4.288 |
MeV.I.MeA.MeA.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 83 | 36 | 5,325 | 456 | -114.80433 | 43.401 | 298.15 | 0.175 | 15.318 | -4.567 |
V.Y.N.N.F | CC(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](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 46 | 1,311 | 626 | -139.49352 | 15.794 | 298.15 | 0.635 | 11.735 | -3.499 |
I.MeL.A.T.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 82 | 38 | 3,954 | 806 | -122.21041 | 8.399 | 298.15 | 0.619 | 13.611 | -4.058 |
N.N.MeC.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 36 | 516 | 201 | -117.01815 | 27.305 | 298.15 | 0.361 | 8.155 | -2.431 |
T.G.Q.i.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 1,261 | 738 | -129.00972 | 31.95 | 298.15 | 0.446 | 10.307 | -3.073 |
V.F.C.l.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 40 | 8,618 | 4,330 | -123.45052 | 9.962 | 298.15 | 0.881 | 14.588 | -4.349 |
V.MeY.A.N.n | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 78 | 41 | 2,270 | 725 | -127.77453 | 25.858 | 298.15 | 0.516 | 11.93 | -3.557 |
P.Mei.C.W.Meq | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 91 | 46 | 1,633 | 694 | -139.84366 | 25.031 | 298.15 | 0.338 | 11.691 | -3.486 |
MeT.MeY.F.MeN.F | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 98 | 52 | 4,758 | 1,319 | -155.11218 | 33.962 | 298.15 | 0.618 | 14.107 | -4.206 |
L.Q.W.Y.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 47 | 1,444 | 771 | -140.74136 | 16.795 | 298.15 | 0.489 | 10.92 | -3.256 |
MeV.S.L.N.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 39 | 1,253 | 234 | -125.53875 | 55.315 | 298.15 | 0.116 | 10.694 | -3.188 |
Mef.N.Mef.S.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 5 | 82 | 44 | 1,648 | 769 | -133.06387 | 22.348 | 298.15 | 0.628 | 11.472 | -3.421 |
Q.t.S.W.MeW | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 93 | 51 | 1,631 | 957 | -152.53561 | 8.619 | 298.15 | 0.76 | 11.782 | -3.513 |
C.F.G.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 36 | 816 | 517 | -111.84157 | 21.702 | 298.15 | 0.836 | 9.395 | -2.801 |
V.Mey.Mew.y.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 107 | 55 | 4,992 | 2,026 | -162.71029 | 37.913 | 298.15 | 0.544 | 13.7 | -4.085 |
F.Y.MeW.Q.F | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 105 | 58 | 2,894 | 1,850 | -167.35036 | 18.169 | 298.15 | 0.942 | 11.92 | -3.554 |
C.P.A.V.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 37 | 1,434 | 468 | -113.84845 | 0.732 | 298.15 | 0.298 | 10.77 | -3.211 |
Mei.A.A.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 83 | 36 | 6,803 | 1,056 | -114.81309 | 20.798 | 298.15 | 0.317 | 14.043 | -4.187 |
W.Meq.Men.P.P | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 89 | 47 | 1,368 | 607 | -142.07927 | 21.533 | 298.15 | 0.725 | 9.843 | -2.935 |
l.C.I.Y.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](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 46 | 2,782 | 1,890 | -140.157 | 25.903 | 298.15 | 0.83 | 12.79 | -3.813 |
W.MeL.MeL.MeL.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 109 | 49 | 8,455 | 2,648 | -150.10407 | 29.417 | 298.15 | 0.561 | 15.481 | -4.616 |
I.V.T.MeG.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 75 | 34 | 2,335 | 471 | -109.38385 | 68.891 | 298.15 | 0.338 | 12.648 | -3.771 |
MeS.Y.I.i.N | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 43 | 3,879 | 1,401 | -134.83967 | 10.291 | 298.15 | 0.7 | 14.46 | -4.311 |
l.G.l.S.N | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 34 | 1,526 | 684 | -109.5425 | 26.938 | 298.15 | 0.46 | 11.915 | -3.553 |
V.Q.W.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 83 | 42 | 1,223 | 440 | -128.10833 | 51.661 | 298.15 | 0.223 | 10.788 | -3.216 |
C.I.I.N.V | 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)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 79 | 37 | 3,231 | 1,159 | -118.22144 | 25.499 | 298.15 | 0.544 | 12.609 | -3.759 |
V.A.I.Q.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 33 | 1,233 | 336 | -105.47743 | 70.893 | 298.15 | 0.269 | 9.997 | -2.981 |
V.Q.A.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 78 | 36 | 2,116 | 517 | -114.97933 | 76.601 | 298.15 | 0.214 | 11.184 | -3.334 |
Mef.Meq.L.Q.W | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 103 | 53 | 3,221 | 937 | -158.98892 | 48.115 | 298.15 | 0.276 | 12.482 | -3.721 |
F.Q.y.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 98 | 52 | 1,794 | 835 | -155.13273 | 37.88 | 298.15 | 0.535 | 10.605 | -3.162 |
Men.T.Y.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 42 | 1,734 | 496 | -131.56856 | 16.24 | 298.15 | 0.867 | 11.893 | -3.546 |
G.W.Q.F.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 46 | 372 | 338 | -136.82475 | 47.407 | 298.15 | 0.868 | 5.769 | -1.72 |
P.n.C.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 38 | 621 | 264 | -120.54956 | 26.654 | 298.15 | 0.556 | 8.858 | -2.641 |
C.F.A.Mew.f | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 88 | 48 | 2,849 | 1,375 | -138.80156 | 15.02 | 298.15 | 0.648 | 12.163 | -3.626 |
t.Q.MeS.i.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 38 | 2,706 | 1,321 | -122.10091 | 26.392 | 298.15 | 0.644 | 12.131 | -3.617 |
MeI.P.MeI.A.Mev | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 87 | 38 | 4,457 | 279 | -120.12961 | 41.437 | 298.15 | 0.129 | 14.623 | -4.36 |
S.MeW.MeN.F.W | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 99 | 55 | 2,077 | 1,007 | -160.18544 | 27.127 | 298.15 | 0.864 | 11.222 | -3.346 |
Mes.A.Q.G.Mec | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 62 | 32 | 1,726 | 728 | -103.28206 | 40.91 | 298.15 | 0.42 | 9.654 | -2.878 |
S.A.P.Mes.MeG | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 59 | 30 | 998 | 167 | -96.59285 | 36.495 | 298.15 | 0.457 | 10.082 | -3.006 |
V.F.T.C.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 37 | 1,759 | 618 | -114.92901 | 34.557 | 298.15 | 0.731 | 10.507 | -3.133 |
S.Mei.F.A.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 73 | 36 | 1,938 | 468 | -111.60016 | 42.912 | 298.15 | 0.345 | 11.412 | -3.402 |
Met.I.S.Q.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 38 | 2,253 | 795 | -124.00817 | 42.873 | 298.15 | 0.219 | 11.239 | -3.351 |
Y.N.s.n.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 82 | 43 | 2,581 | 1,168 | -135.00065 | 18.938 | 298.15 | 0.617 | 12.058 | -3.595 |
MeT.G.q.Mew.P | C[C@@H](O)[C@H]1C(=O)NCC(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 82 | 43 | 2,645 | 1,145 | -131.15747 | 13.202 | 298.15 | 0.578 | 12.182 | -3.632 |
MeC.MeA.Mes.n.MeA | C[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 68 | 34 | 3,238 | 576 | -109.61009 | 32.476 | 298.15 | 0.347 | 12.971 | -3.867 |
Y.F.T.y.A | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 47 | 2,684 | 1,367 | -140.0343 | 13.086 | 298.15 | 0.807 | 11.975 | -3.57 |
MeF.I.Y.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 3,864 | 1,571 | -137.79579 | 26.131 | 298.15 | 0.637 | 13.106 | -3.908 |
V.C.S.L.MeT | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 74 | 35 | 2,920 | 1,327 | -113.52315 | 17.428 | 298.15 | 0.538 | 12.689 | -3.783 |
I.Q.T.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]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 37 | 2,034 | 746 | -120.02596 | 11.505 | 298.15 | 0.523 | 11.427 | -3.407 |
F.P.P.G.G | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CN1 | 5 | 62 | 33 | 78 | 41 | -99.18065 | 29.978 | 298.15 | 0.724 | 6.199 | -1.848 |
G.MeA.V.a.P | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O | 5 | 60 | 29 | 1,112 | 143 | -91.64158 | 29.705 | 298.15 | 0.497 | 11.495 | -3.427 |
W.G.Mel.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)N1C | 5 | 82 | 40 | 4,460 | 2,024 | -121.60586 | 40.239 | 298.15 | 0.513 | 13.101 | -3.906 |
MeY.MeQ.MeG.F.S | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(N)=O)C1=O | 5 | 85 | 45 | 2,801 | 1,199 | -137.05112 | 16.871 | 298.15 | 0.791 | 12.942 | -3.859 |
V.W.T.I.A | 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](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 83 | 41 | 3,639 | 1,539 | -125.67818 | 27.77 | 298.15 | 0.52 | 12.832 | -3.826 |
N.l.P.S.Mes | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 36 | 2,563 | 1,442 | -115.7622 | 23.537 | 298.15 | 0.821 | 11.766 | -3.508 |
F.C.MeY.Mey.Q | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 96 | 52 | 3,510 | 2,250 | -155.20961 | 14.925 | 298.15 | 0.971 | 12.272 | -3.659 |
F.L.Mei.V.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 91 | 42 | 3,206 | 822 | -130.6046 | 76.892 | 298.15 | 0.192 | 13.87 | -4.135 |
I.I.I.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 87 | 38 | 9,805 | 4,457 | -121.22128 | 12.271 | 298.15 | 0.906 | 14.915 | -4.447 |
I.C.P.C.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 69 | 34 | 1,476 | 741 | -108.53016 | 22.313 | 298.15 | 0.772 | 10.143 | -3.024 |
Mev.L.P.W.C | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 43 | 4,666 | 1,661 | -130.18492 | 52.396 | 298.15 | 0.5 | 11.889 | -3.545 |
Y.a.MeT.a.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](C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 75 | 38 | 2,021 | 437 | -119.74682 | 34.239 | 298.15 | 0.442 | 12.467 | -3.717 |
T.I.C.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 84 | 41 | 4,951 | 2,774 | -128.42447 | 11.452 | 298.15 | 0.8 | 13.729 | -4.093 |
C.MeT.I.MeT.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 85 | 42 | 4,857 | 1,825 | -132.49172 | 24.007 | 298.15 | 0.555 | 14.042 | -4.187 |
V.MeG.Y.F.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 5 | 84 | 44 | 2,535 | 1,319 | -132.99853 | 32.769 | 298.15 | 0.608 | 11.676 | -3.481 |
F.V.I.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 42 | 8,961 | 3,469 | -129.7001 | 37.733 | 298.15 | 0.65 | 14.692 | -4.381 |
Q.Mey.A.T.MeA | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 40 | 2,749 | 899 | -125.34257 | 18.169 | 298.15 | 0.289 | 12.223 | -3.644 |
Q.L.C.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 39 | 2,030 | 1,094 | -124.71798 | 40.859 | 298.15 | 0.43 | 11.947 | -3.562 |
W.Mev.S.Q.G | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 78 | 41 | 973 | 422 | -125.83658 | 30.231 | 298.15 | 0.57 | 10.834 | -3.23 |
w.A.T.l.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](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 42 | 6,454 | 3,709 | -128.84991 | 47.527 | 298.15 | 0.557 | 13.682 | -4.079 |
Met.C.MeF.s.G | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)NCC(=O)N1C | 5 | 69 | 36 | 4,170 | 1,424 | -112.5728 | 24.696 | 298.15 | 0.983 | 12.756 | -3.803 |
S.L.C.V.Mey | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 40 | 3,423 | 1,602 | -125.25562 | 16.714 | 298.15 | 0.544 | 12.65 | -3.771 |
MeT.F.L.V.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 96 | 48 | 3,352 | 1,129 | -143.7362 | 24.299 | 298.15 | 0.424 | 13.231 | -3.945 |
MeA.Mey.c.Q.N | C[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 79 | 42 | 2,485 | 1,153 | -131.01526 | 34.315 | 298.15 | 0.505 | 11.503 | -3.43 |
A.MeG.W.a.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 5 | 78 | 43 | 1,643 | 850 | -125.24455 | 14.308 | 298.15 | 0.628 | 11.814 | -3.522 |
F.P.N.F.C | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 43 | 526 | 293 | -127.9927 | 24.202 | 298.15 | 1.024 | 9.001 | -2.684 |
G.W.F.W.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 99 | 57 | 983 | 875 | -159.59241 | 5.388 | 298.15 | 1.003 | 10.545 | -3.144 |
N.I.I.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 77 | 38 | 3,750 | 1,842 | -121.54805 | 10.195 | 298.15 | 0.599 | 13.014 | -3.88 |
C.t.Mef.Mef.Mef | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 94 | 49 | 3,511 | 705 | -144.61718 | 37.888 | 298.15 | 0.582 | 13.172 | -3.927 |
P.C.C.A.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 57 | 30 | 777 | 513 | -95.04143 | 26.929 | 298.15 | 0.98 | 8.072 | -2.407 |
C.G.V.Y.Men | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 38 | 2,584 | 1,365 | -118.18561 | 17.548 | 298.15 | 0.779 | 12.112 | -3.611 |
P.F.Q.q.q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 85 | 45 | 706 | 479 | -138.68891 | 14.153 | 298.15 | 1.094 | 8.926 | -2.661 |
A.P.S.F.Mef | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 41 | 1,315 | 409 | -122.31031 | 28.052 | 298.15 | 0.341 | 10.729 | -3.199 |
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