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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeQ.MeT.L.C.N | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 40 | 3,011 | 1,039 | -128.78594 | 31.203 | 298.15 | 0.447 | 12.554 | -3.743 |
F.I.Y.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 46 | 4,838 | 1,930 | -140.06577 | 16.961 | 298.15 | 0.772 | 14.066 | -4.194 |
P.Mei.Q.W.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 94 | 48 | 862 | 283 | -146.27041 | 22.24 | 298.15 | 0.436 | 10.669 | -3.181 |
T.G.I.S.T | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 32 | 1,332 | 463 | -104.84349 | 49.719 | 298.15 | 0.432 | 9.719 | -2.898 |
A.p.Mel.V.MeQ | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 82 | 38 | 6,569 | 1,331 | -120.30097 | 20.952 | 298.15 | 0.908 | 14.098 | -4.203 |
I.I.L.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 37 | 4,119 | 1,249 | -117.86469 | 24.078 | 298.15 | 0.608 | 14.183 | -4.229 |
Mef.V.A.G.Q | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 73 | 37 | 1,748 | 493 | -114.032 | 50.543 | 298.15 | 0.185 | 10.767 | -3.21 |
a.Q.I.C.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 39 | 2,736 | 1,343 | -120.44345 | 15.681 | 298.15 | 0.697 | 12.232 | -3.647 |
L.Y.L.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 42 | 5,877 | 3,309 | -131.50948 | 43.274 | 298.15 | 0.318 | 14.577 | -4.346 |
Meq.N.MeW.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 5 | 87 | 45 | 2,297 | 583 | -137.7706 | 43.205 | 298.15 | 0.371 | 11.105 | -3.311 |
Q.MeS.c.N.P | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H]1CO | 5 | 70 | 37 | 777 | 443 | -118.27685 | 12.743 | 298.15 | 0.775 | 8.873 | -2.645 |
C.I.I.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 82 | 37 | 4,566 | 1,717 | -117.052 | 32.304 | 298.15 | 0.561 | 11.807 | -3.52 |
V.S.G.MeV.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 64 | 31 | 1,438 | 356 | -100.77237 | 34.161 | 298.15 | 0.232 | 11.373 | -3.391 |
I.I.W.F.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 96 | 48 | 5,372 | 2,642 | -143.73103 | 51.008 | 298.15 | 0.479 | 12.743 | -3.799 |
Mes.A.Y.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 4,338 | 1,839 | -130.5618 | 23.347 | 298.15 | 0.504 | 14.286 | -4.259 |
P.W.V.t.y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 89 | 47 | 1,349 | 566 | -140.47505 | 29.177 | 298.15 | 0.504 | 10.679 | -3.184 |
S.I.I.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 79 | 36 | 3,373 | 1,666 | -115.78558 | 38.857 | 298.15 | 0.678 | 12.696 | -3.785 |
N.N.W.MeC.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 5 | 90 | 51 | 1,182 | 793 | -150.97868 | 8.958 | 298.15 | 0.922 | 10.068 | -3.002 |
I.Y.W.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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 49 | 902 | 365 | -147.07468 | 66.414 | 298.15 | 0.336 | 10.693 | -3.188 |
A.I.Q.G.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 63 | 31 | 726 | 118 | -99.14453 | 41.689 | 298.15 | 0.28 | 10.098 | -3.011 |
p.I.W.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 45 | 4,978 | 2,626 | -136.59852 | 13.356 | 298.15 | 0.689 | 12.778 | -3.81 |
Mev.W.L.T.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 44 | 4,380 | 1,914 | -136.08275 | 38.331 | 298.15 | 0.423 | 12.672 | -3.778 |
Mec.Mec.Mec.Y.MeS | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 5 | 77 | 40 | 3,677 | 1,639 | -125.41076 | 21.809 | 298.15 | 0.709 | 12.675 | -3.779 |
Q.F.C.P.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 69 | 37 | 839 | 643 | -113.0982 | 12.31 | 298.15 | 0.905 | 8.572 | -2.556 |
Mec.Mec.C.MeC.Men | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1CS | 5 | 70 | 36 | 2,463 | 827 | -115.29036 | 39.23 | 298.15 | 0.509 | 11.562 | -3.447 |
Y.A.q.N.Q | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 79 | 43 | 574 | 349 | -134.2747 | 34.038 | 298.15 | 0.6 | 7.71 | -2.299 |
G.N.Y.P.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 39 | 370 | 258 | -120.42756 | 19.453 | 298.15 | 0.714 | 7.023 | -2.094 |
P.F.Meq.C.S | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 5 | 76 | 40 | 497 | 207 | -123.50306 | 46.278 | 298.15 | 0.707 | 7.096 | -2.116 |
G.A.F.Y.MeW | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 47 | 1,850 | 722 | -136.46488 | 19.421 | 298.15 | 0.893 | 12.183 | -3.632 |
S.I.T.A.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 65 | 32 | 2,439 | 1,039 | -104.02106 | 19.177 | 298.15 | 0.511 | 11.388 | -3.395 |
F.S.A.L.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 79 | 38 | 3,470 | 1,680 | -117.93271 | 26.68 | 298.15 | 0.545 | 13.024 | -3.883 |
S.N.Q.Y.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 39 | 261 | 207 | -122.33449 | 17.393 | 298.15 | 0.706 | 7.219 | -2.152 |
Meq.Q.P.Mei.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 92 | 43 | 2,378 | 659 | -136.30126 | 80.598 | 298.15 | 0.111 | 13.098 | -3.905 |
w.w.C.L.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 95 | 51 | 3,747 | 2,231 | -150.82014 | 15.723 | 298.15 | 0.827 | 12.649 | -3.771 |
F.I.F.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 49 | 6,319 | 2,966 | -143.64286 | 24.169 | 298.15 | 0.604 | 14.606 | -4.355 |
MeQ.MeC.q.F.MeQ | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CCC(N)=O | 5 | 91 | 47 | 2,857 | 746 | -146.09803 | 23.595 | 298.15 | 0.546 | 11.75 | -3.503 |
A.Mey.S.MeY.MeY | 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](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 93 | 50 | 5,174 | 1,518 | -150.43587 | 11.283 | 298.15 | 0.695 | 14.31 | -4.266 |
A.V.Mef.a.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 72 | 35 | 2,055 | 103 | -107.53892 | 75.883 | 298.15 | 0.333 | 12.214 | -3.642 |
G.N.W.f.MeF | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1Cc1ccccc1 | 5 | 88 | 49 | 1,493 | 790 | -142.04809 | 19.256 | 298.15 | 0.916 | 10.706 | -3.192 |
Y.Mei.T.P.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 82 | 41 | 2,208 | 877 | -128.23099 | 10.853 | 298.15 | 0.775 | 12.748 | -3.801 |
C.MeA.F.W.W | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 92 | 51 | 3,749 | 2,204 | -146.54328 | 10.298 | 298.15 | 0.82 | 12.885 | -3.842 |
Q.A.L.Met.Q | 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]([C@H](C)O)N(C)C1=O | 5 | 80 | 39 | 1,269 | 294 | -125.54355 | 60.737 | 298.15 | 0.366 | 11.497 | -3.428 |
Mei.Mes.Mey.Mev.T | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 93 | 44 | 10,319 | 1,587 | -138.73362 | 20.293 | 298.15 | 0.734 | 15.137 | -4.513 |
T.c.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](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 37 | 1,253 | 559 | -116.66061 | 16.038 | 298.15 | 0.599 | 11.371 | -3.39 |
W.MeN.MeN.MeA.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 45 | 2,145 | 505 | -138.6644 | 41.924 | 298.15 | 0.282 | 12.37 | -3.688 |
F.Q.MeN.F.G | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 5 | 81 | 44 | 803 | 330 | -132.24827 | 11.512 | 298.15 | 0.51 | 10.941 | -3.262 |
Mes.N.Mes.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 85 | 43 | 2,062 | 388 | -135.73766 | 37.013 | 298.15 | 0.374 | 12.164 | -3.627 |
T.S.MeY.Meq.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 80 | 42 | 2,127 | 933 | -133.46801 | 46.12 | 298.15 | 0.829 | 10.864 | -3.239 |
Mew.MeT.F.C.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 95 | 51 | 1,982 | 1,029 | -149.19924 | 42.622 | 298.15 | 0.475 | 10.752 | -3.206 |
W.V.Q.N.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 45 | 504 | 231 | -136.76506 | 35.482 | 298.15 | 0.738 | 8.895 | -2.652 |
T.T.G.V.Q | CC(C)[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 | 68 | 34 | 731 | 113 | -110.44539 | 50.798 | 298.15 | 0.277 | 9.746 | -2.906 |
P.C.I.Mei.P | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 80 | 37 | 5,964 | 1,595 | -116.03454 | 18.849 | 298.15 | 0.791 | 13.909 | -4.147 |
G.Y.T.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 73 | 39 | 845 | 428 | -123.07748 | 24.649 | 298.15 | 0.476 | 9.618 | -2.868 |
Mev.V.Q.G.C | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 34 | 1,610 | 505 | -108.72298 | 9.251 | 298.15 | 0.381 | 12.682 | -3.781 |
L.Q.P.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 93 | 45 | 3,393 | 514 | -139.27287 | 28.852 | 298.15 | 0.553 | 13.449 | -4.01 |
V.A.N.MeG.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 61 | 31 | 518 | 106 | -100.04145 | 29.17 | 298.15 | 0.164 | 10.561 | -3.149 |
n.I.Men.MeG.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 74 | 37 | 1,998 | 774 | -119.20297 | 46.486 | 298.15 | 0.498 | 10.365 | -3.09 |
I.A.Q.F.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 80 | 40 | 3,198 | 1,358 | -124.42815 | 39.376 | 298.15 | 0.41 | 11.29 | -3.366 |
MeN.N.Q.G.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 77 | 39 | 1,694 | 682 | -124.79838 | 57.933 | 298.15 | 0.364 | 10.713 | -3.194 |
Mec.Men.T.Q.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 46 | 1,389 | 581 | -141.91979 | 63.959 | 298.15 | 0.518 | 9.018 | -2.689 |
L.C.F.G.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 78 | 41 | 3,250 | 2,322 | -123.40968 | 15.28 | 298.15 | 0.98 | 12.518 | -3.732 |
N.Men.I.I.Men | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 86 | 42 | 5,021 | 1,284 | -134.29843 | 19.348 | 298.15 | 0.57 | 13.906 | -4.146 |
Mec.T.L.N.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 42 | 2,456 | 1,055 | -131.75617 | 17.139 | 298.15 | 0.681 | 12.248 | -3.652 |
a.W.W.V.N | CC(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](CC(N)=O)NC1=O | 5 | 88 | 48 | 2,061 | 1,112 | -141.24045 | 37.107 | 298.15 | 0.764 | 11.075 | -3.302 |
Q.A.P.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 35 | 2,502 | 1,153 | -110.88148 | 21.904 | 298.15 | 0.812 | 11.117 | -3.315 |
MeF.f.F.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 49 | 1,810 | 431 | -144.71095 | 21.789 | 298.15 | 0.59 | 11.882 | -3.543 |
W.G.F.C.Y | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 83 | 47 | 1,807 | 1,527 | -136.54052 | 7.823 | 298.15 | 1.076 | 11.424 | -3.406 |
P.c.Y.Mel.P | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 82 | 41 | 4,746 | 1,921 | -125.50803 | 5.941 | 298.15 | 0.923 | 14.434 | -4.304 |
C.V.Q.F.W | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 47 | 1,314 | 829 | -139.90983 | 29.225 | 298.15 | 0.574 | 10.109 | -3.014 |
T.Q.Y.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 50 | 2,485 | 1,254 | -151.14152 | 36.228 | 298.15 | 0.523 | 10.652 | -3.176 |
Meq.Y.Mew.MeN.f | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 105 | 57 | 4,058 | 1,991 | -168.45754 | 52.961 | 298.15 | 0.722 | 11.236 | -3.35 |
Y.W.I.A.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 93 | 47 | 6,599 | 3,190 | -140.57883 | 9.01 | 298.15 | 0.672 | 13.774 | -4.107 |
MeQ.A.A.A.W | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 74 | 39 | 1,331 | 427 | -118.60859 | 32.481 | 298.15 | 0.434 | 11.29 | -3.366 |
MeF.L.q.P.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 94 | 48 | 4,196 | 2,050 | -144.65916 | 18.283 | 298.15 | 0.709 | 13.218 | -3.941 |
L.L.T.A.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 79 | 37 | 2,589 | 893 | -119.04523 | 74.124 | 298.15 | 0.298 | 12.33 | -3.676 |
Q.N.P.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 37 | 626 | 269 | -117.3798 | 29.86 | 298.15 | 0.504 | 8.456 | -2.521 |
L.I.Mew.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 100 | 46 | 11,332 | 4,722 | -140.60999 | 16.321 | 298.15 | 0.641 | 14.76 | -4.401 |
Men.G.C.a.F | C[C@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 65 | 35 | 1,038 | 377 | -107.77766 | 33.81 | 298.15 | 0.835 | 10.582 | -3.155 |
A.Y.F.Y.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 94 | 49 | 4,895 | 2,310 | -145.46612 | 6.107 | 298.15 | 0.954 | 14.373 | -4.285 |
A.I.F.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](Cc2ccccc2)NC1=O | 5 | 94 | 50 | 2,803 | 1,464 | -145.9659 | 52.995 | 298.15 | 0.543 | 10.824 | -3.227 |
L.F.G.Mei.Mef | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 5 | 91 | 44 | 3,290 | 545 | -131.91997 | 31.111 | 298.15 | 0.43 | 14.169 | -4.224 |
L.Y.I.S.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 84 | 41 | 2,599 | 1,097 | -129.24442 | 37.445 | 298.15 | 0.473 | 12.04 | -3.59 |
P.MeS.L.Met.Met | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 81 | 38 | 2,774 | 658 | -122.82985 | 33.434 | 298.15 | 0.633 | 12.756 | -3.803 |
G.G.P.C.P | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CN1 | 5 | 53 | 28 | 67 | 67 | -87.53813 | 36.663 | 298.15 | 0.585 | 3.954 | -1.179 |
N.W.Q.C.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 80 | 45 | 192 | 190 | -138.01518 | 17.295 | 298.15 | 0.755 | 6.016 | -1.794 |
Q.Y.F.c.c | NC(=O)CC[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 44 | 757 | 519 | -133.16046 | 14.67 | 298.15 | 0.931 | 9.686 | -2.888 |
L.MeI.S.A.l | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 81 | 36 | 8,102 | 3,259 | -115.71033 | 17.578 | 298.15 | 0.651 | 14.381 | -4.288 |
A.V.G.Y.T | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 68 | 35 | 1,852 | 690 | -109.34536 | 31.835 | 298.15 | 0.552 | 12.129 | -3.616 |
G.C.MeL.MeL.Y | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1C | 5 | 83 | 40 | 4,006 | 1,116 | -124.35697 | 18.077 | 298.15 | 0.708 | 13.899 | -4.144 |
a.N.L.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 43 | 4,583 | 2,208 | -131.27393 | 25.521 | 298.15 | 0.535 | 13.35 | -3.98 |
P.Met.Mev.F.Met | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 87 | 42 | 4,115 | 543 | -130.48734 | 36.985 | 298.15 | 0.458 | 13.189 | -3.932 |
MeY.Y.F.N.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 103 | 58 | 3,538 | 2,167 | -168.25864 | 8.002 | 298.15 | 1.011 | 12.974 | -3.868 |
a.MeS.s.N.a | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](C)NC1=O | 5 | 59 | 31 | 1,848 | 649 | -100.93528 | 17.547 | 298.15 | 0.606 | 11.33 | -3.378 |
F.Y.L.G.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 81 | 43 | 3,000 | 1,817 | -129.82771 | 6.912 | 298.15 | 0.987 | 13.373 | -3.987 |
f.w.F.a.Y | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 53 | 1,774 | 974 | -151.35925 | 34.3 | 298.15 | 0.653 | 10.261 | -3.059 |
F.S.MeS.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 71 | 36 | 1,938 | 675 | -112.49392 | 32.263 | 298.15 | 0.459 | 11.007 | -3.282 |
F.T.L.G.f | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 80 | 41 | 2,192 | 1,038 | -123.32289 | 29.166 | 298.15 | 0.518 | 12.242 | -3.65 |
l.w.V.C.A | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 40 | 3,698 | 2,135 | -121.69264 | 13.415 | 298.15 | 0.736 | 12.596 | -3.756 |
Mev.W.V.W.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 107 | 57 | 2,237 | 1,078 | -163.71121 | 67.081 | 298.15 | 0.222 | 12.164 | -3.627 |
I.W.C.F.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 45 | 4,517 | 2,390 | -133.41088 | 11.41 | 298.15 | 0.605 | 13.455 | -4.012 |
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