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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
P.A.G.V.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 58 | 29 | 475 | 148 | -91.71519 | 69.623 | 298.15 | 0.262 | 8.069 | -2.406 |
MeY.C.Mew.A.P | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 46 | 2,315 | 974 | -136.47932 | 27.464 | 298.15 | 0.651 | 12.515 | -3.731 |
G.I.s.W.MeI | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC1=O | 5 | 83 | 41 | 4,564 | 2,431 | -125.66931 | 19.744 | 298.15 | 0.511 | 13.508 | -4.027 |
Mel.T.Mev.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 88 | 39 | 7,925 | 2,697 | -124.20584 | 36.085 | 298.15 | 0.657 | 14.784 | -4.408 |
Q.l.P.Mew.A | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 44 | 3,932 | 2,113 | -133.43452 | 31.248 | 298.15 | 0.771 | 12.497 | -3.726 |
L.P.C.N.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]2CCCN2C1=O | 5 | 69 | 35 | 1,427 | 866 | -110.95717 | 16.98 | 298.15 | 0.862 | 10.773 | -3.212 |
t.I.C.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 3,251 | 2,143 | -119.4212 | 18.293 | 298.15 | 0.693 | 12.166 | -3.627 |
Q.Q.F.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 40 | 827 | 439 | -124.59442 | 30.011 | 298.15 | 0.966 | 9.186 | -2.739 |
N.G.A.Y.C | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 63 | 35 | 779 | 465 | -108.68756 | 31.602 | 298.15 | 0.565 | 8.028 | -2.394 |
G.Q.S.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 34 | 1,073 | 411 | -109.53997 | 24.636 | 298.15 | 0.248 | 10.941 | -3.262 |
Y.c.N.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 38 | 721 | 585 | -118.34909 | 26.773 | 298.15 | 1.12 | 7.749 | -2.31 |
A.S.MeG.MeG.Mec | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H](CO)NC1=O | 5 | 55 | 28 | 2,123 | 352 | -90.45382 | 57.798 | 298.15 | 0.462 | 10.562 | -3.149 |
Q.MeS.C.Mew.G | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 76 | 41 | 556 | 208 | -125.91931 | 21.007 | 298.15 | 0.846 | 10.295 | -3.069 |
C.L.T.W.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 89 | 47 | 3,527 | 2,276 | -141.5559 | 7.244 | 298.15 | 1.104 | 13.468 | -4.016 |
a.a.G.P.F | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](C)NC1=O | 5 | 61 | 32 | 536 | 173 | -97.02662 | 42.206 | 298.15 | 0.591 | 9.435 | -2.813 |
Mey.Mey.N.s.Mey | CN1C(=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](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 97 | 53 | 3,241 | 1,208 | -160.09395 | 11.4 | 298.15 | 0.506 | 12.401 | -3.697 |
T.F.f.S.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 47 | 1,194 | 669 | -140.02047 | 31.002 | 298.15 | 0.55 | 10.216 | -3.046 |
S.A.Y.MeA.MeG | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 65 | 34 | 1,189 | 210 | -106.17892 | 41.581 | 298.15 | 0.634 | 12.22 | -3.643 |
F.F.MeG.V.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 42 | 4,787 | 1,567 | -125.59277 | 33.845 | 298.15 | 0.528 | 13.687 | -4.081 |
MeV.L.MeQ.F.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 99 | 49 | 5,555 | 1,601 | -148.83326 | 31.103 | 298.15 | 0.582 | 13.474 | -4.017 |
A.G.W.MeW.f | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 88 | 49 | 1,773 | 799 | -140.13091 | 12.254 | 298.15 | 0.702 | 12.543 | -3.74 |
V.G.S.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 67 | 33 | 873 | 287 | -106.37392 | 85.085 | 298.15 | 0.236 | 9.43 | -2.812 |
G.MeS.G.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)CNC1=O | 5 | 58 | 29 | 1,685 | 453 | -93.61706 | 23.7 | 298.15 | 0.697 | 11.505 | -3.43 |
q.MeA.Mes.MeA.Q | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 74 | 37 | 1,495 | 314 | -119.20243 | 61.328 | 298.15 | 0.331 | 10.548 | -3.145 |
Mey.T.A.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 87 | 44 | 2,540 | 948 | -133.73683 | 49.164 | 298.15 | 0.46 | 12.594 | -3.755 |
N.N.N.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 38 | 1,253 | 770 | -121.71149 | 13.151 | 298.15 | 0.648 | 10.566 | -3.15 |
Q.MeG.P.A.G | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 58 | 30 | 596 | 190 | -94.96592 | 16.479 | 298.15 | 0.581 | 9.894 | -2.95 |
N.P.Men.c.MeS | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]1CC(N)=O | 5 | 70 | 37 | 2,223 | 1,099 | -118.26655 | 20.542 | 298.15 | 1.024 | 10.94 | -3.262 |
T.W.F.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 45 | 3,220 | 1,473 | -134.23395 | 20.725 | 298.15 | 0.647 | 12.976 | -3.869 |
I.W.l.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 106 | 55 | 5,868 | 3,135 | -159.13209 | 27.621 | 298.15 | 0.474 | 13.596 | -4.054 |
A.I.I.Q.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 86 | 42 | 1,956 | 764 | -130.77624 | 61.685 | 298.15 | 0.15 | 11.997 | -3.577 |
P.Q.T.Y.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 49 | 746 | 420 | -146.96438 | 38.611 | 298.15 | 0.516 | 7.179 | -2.141 |
MeG.T.F.S.C | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 66 | 35 | 1,643 | 783 | -109.40924 | 21.099 | 298.15 | 0.834 | 11.127 | -3.318 |
Y.I.MeI.C.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 80 | 39 | 6,035 | 2,725 | -121.18577 | 12.653 | 298.15 | 0.784 | 13.781 | -4.109 |
S.MeV.V.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 76 | 35 | 2,741 | 199 | -111.53484 | 70.785 | 298.15 | 0.343 | 11.588 | -3.455 |
A.A.n.t.F | 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](CC(N)=O)NC1=O | 5 | 68 | 36 | 1,343 | 499 | -111.76624 | 53.044 | 298.15 | 0.482 | 10.247 | -3.055 |
I.N.C.Q.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 37 | 1,508 | 877 | -118.46249 | 17.525 | 298.15 | 0.856 | 10.693 | -3.188 |
T.L.MeL.Mev.MeW | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 101 | 47 | 6,068 | 1,412 | -144.67991 | 45.07 | 298.15 | 0.39 | 14.98 | -4.466 |
T.Mef.N.G.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 78 | 42 | 1,858 | 738 | -126.65023 | 29.419 | 298.15 | 0.664 | 11.341 | -3.381 |
Q.N.W.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 52 | 1,165 | 964 | -156.90095 | 7.448 | 298.15 | 1.001 | 9.892 | -2.949 |
I.S.MeI.Met.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CO)NC1=O | 5 | 76 | 35 | 5,074 | 992 | -113.43669 | 15.397 | 298.15 | 0.737 | 14.761 | -4.401 |
Y.A.V.Q.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 39 | 1,195 | 340 | -122.17639 | 43.148 | 298.15 | 0.413 | 9.873 | -2.944 |
C.I.MeT.p.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 68 | 33 | 2,297 | 678 | -105.28285 | 10.268 | 298.15 | 0.603 | 12.767 | -3.806 |
Mew.t.i.W.c | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 50 | 4,583 | 3,143 | -148.38735 | 21.547 | 298.15 | 0.706 | 13.372 | -3.987 |
Mef.L.y.c.MeC | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 4,614 | 2,992 | -136.16045 | 8.564 | 298.15 | 0.91 | 14.399 | -4.293 |
S.Meq.MeQ.MeQ.G | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 78 | 40 | 728 | 183 | -128.86401 | 52.661 | 298.15 | 0.283 | 8.696 | -2.593 |
MeY.L.T.F.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 46 | 3,470 | 1,171 | -140.96899 | 13.376 | 298.15 | 0.624 | 13.202 | -3.936 |
P.C.P.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 36 | 2,439 | 1,135 | -113.03536 | 6.574 | 298.15 | 0.906 | 12.005 | -3.579 |
A.V.N.W.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 40 | 1,045 | 431 | -122.67261 | 25.572 | 298.15 | 0.444 | 10.741 | -3.202 |
MeG.a.i.MeC.F | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 73 | 36 | 2,634 | 594 | -110.78116 | 23.475 | 298.15 | 0.331 | 13.114 | -3.91 |
V.C.V.F.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 37 | 2,186 | 786 | -114.84628 | 38.324 | 298.15 | 0.862 | 11.792 | -3.516 |
w.w.A.N.Mef | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 95 | 53 | 838 | 262 | -152.96639 | 25.783 | 298.15 | 0.783 | 11.057 | -3.297 |
C.Y.G.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 35 | 2,719 | 1,479 | -108.60025 | 10.154 | 298.15 | 1.095 | 12.577 | -3.75 |
L.S.N.P.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 36 | 1,439 | 439 | -114.86562 | 36.588 | 298.15 | 0.387 | 10.98 | -3.274 |
L.MeY.MeV.W.MeY | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 110 | 56 | 4,947 | 1,765 | -165.87224 | 19.956 | 298.15 | 0.678 | 14.879 | -4.436 |
C.N.Q.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 684 | 249 | -120.54335 | 32.909 | 298.15 | 0.584 | 8.532 | -2.544 |
W.Q.V.MeV.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 90 | 45 | 2,736 | 1,051 | -138.50748 | 55.043 | 298.15 | 0.289 | 12.206 | -3.639 |
A.G.C.G.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 55 | 30 | 846 | 467 | -91.77593 | 13.151 | 298.15 | 1.054 | 11.123 | -3.316 |
P.W.W.C.G | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 5 | 80 | 45 | 1,176 | 1,163 | -130.64579 | 9.272 | 298.15 | 1.351 | 9.254 | -2.759 |
F.t.N.A.P | 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]2CCCN2C1=O | 5 | 72 | 38 | 744 | 319 | -117.08753 | 52.101 | 298.15 | 0.548 | 8.512 | -2.538 |
MeQ.G.V.G.MeV | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O | 5 | 69 | 33 | 3,003 | 301 | -105.46989 | 40.941 | 298.15 | 0.723 | 12.396 | -3.696 |
P.W.f.L.N | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 48 | 1,523 | 666 | -141.9918 | 18.394 | 298.15 | 0.666 | 11.336 | -3.38 |
MeQ.S.Q.MeC.Mef | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1Cc1ccccc1 | 5 | 85 | 44 | 1,433 | 541 | -137.33969 | 30.684 | 298.15 | 0.366 | 10.849 | -3.235 |
G.Mey.S.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 75 | 38 | 2,280 | 904 | -119.74307 | 42.804 | 298.15 | 0.849 | 11.275 | -3.362 |
P.MeY.f.V.Q | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 47 | 1,107 | 218 | -141.49411 | 23.645 | 298.15 | 0.444 | 12.381 | -3.691 |
T.V.N.Y.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 1,895 | 773 | -122.17614 | 25.033 | 298.15 | 0.525 | 11.441 | -3.411 |
Men.S.L.F.T | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 41 | 2,320 | 1,037 | -128.49391 | 15.499 | 298.15 | 0.463 | 12.9 | -3.846 |
C.Met.Mef.W.Mes | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 89 | 47 | 3,948 | 1,511 | -141.53935 | 18.504 | 298.15 | 0.803 | 12.176 | -3.63 |
S.w.W.S.I | 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](CO)NC1=O | 5 | 89 | 48 | 1,121 | 649 | -142.87243 | 38.142 | 298.15 | 0.783 | 8.899 | -2.653 |
I.C.I.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 37 | 8,505 | 3,800 | -118.05768 | 13.415 | 298.15 | 1.015 | 14.588 | -4.349 |
Y.MeV.S.MeV.MeT | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 87 | 42 | 3,853 | 1,037 | -132.40327 | 23.328 | 298.15 | 0.757 | 14.001 | -4.174 |
MeV.Mew.N.Mew.L | 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](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 106 | 54 | 4,773 | 1,967 | -160.23852 | 44.03 | 298.15 | 0.325 | 14.474 | -4.315 |
MeT.y.Q.MeT.C | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 83 | 43 | 2,062 | 738 | -135.82484 | 45.424 | 298.15 | 0.378 | 10.855 | -3.237 |
Y.G.Mew.S.Y | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 87 | 49 | 1,250 | 667 | -144.60651 | 25.248 | 298.15 | 0.751 | 10.335 | -3.081 |
W.N.MeA.W.P | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 89 | 49 | 2,402 | 1,407 | -143.39431 | 11.722 | 298.15 | 0.88 | 11.573 | -3.45 |
Mei.MeA.L.G.V | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 77 | 34 | 5,606 | 925 | -108.47598 | 38.407 | 298.15 | 0.774 | 14.668 | -4.373 |
Mec.Q.I.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 88 | 40 | 7,478 | 3,490 | -127.7202 | 18.958 | 298.15 | 0.97 | 12.593 | -3.755 |
MeL.C.P.T.A | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 71 | 34 | 2,217 | 510 | -108.44972 | 31.945 | 298.15 | 0.634 | 11.95 | -3.563 |
L.P.i.T.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 85 | 38 | 5,708 | 2,483 | -121.04048 | 11.934 | 298.15 | 0.608 | 13.523 | -4.032 |
S.I.T.F.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 40 | 1,606 | 717 | -125.32816 | 24.192 | 298.15 | 0.612 | 11.336 | -3.38 |
i.Y.Mev.N.L | 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(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 44 | 8,749 | 3,776 | -137.10887 | 10.457 | 298.15 | 0.522 | 14.617 | -4.358 |
MeT.N.MeA.F.w | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 88 | 47 | 1,452 | 480 | -140.73126 | 65.51 | 298.15 | 0.389 | 10.823 | -3.227 |
MeC.P.P.A.N | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 34 | 399 | 121 | -106.70271 | 53.689 | 298.15 | 0.398 | 6.932 | -2.067 |
F.Q.W.w.MeG | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O | 5 | 95 | 53 | 1,723 | 1,040 | -152.95971 | 30.183 | 298.15 | 1.248 | 10.118 | -3.017 |
C.G.S.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 59 | 30 | 1,527 | 941 | -96.86267 | 9.132 | 298.15 | 0.856 | 11.479 | -3.422 |
F.MeC.P.A.W | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 44 | 1,556 | 642 | -129.23387 | 24.197 | 298.15 | 0.776 | 10.659 | -3.178 |
I.Y.A.C.I | CC[C@H](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@@H](C)CC)NC1=O | 5 | 80 | 39 | 4,572 | 1,790 | -121.18975 | 22.666 | 298.15 | 0.71 | 12.978 | -3.869 |
q.q.p.W.Mew | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 99 | 54 | 1,399 | 946 | -159.39363 | 19.157 | 298.15 | 1.221 | 9.559 | -2.85 |
G.I.S.F.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 34 | 1,428 | 618 | -105.26309 | 28.633 | 298.15 | 0.503 | 11.17 | -3.33 |
P.T.V.N.T | CC(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](CC(N)=O)NC1=O | 5 | 72 | 36 | 1,584 | 506 | -115.76714 | 21.277 | 298.15 | 0.638 | 12.096 | -3.607 |
S.a.W.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 39 | 2,519 | 1,429 | -120.23838 | 11.702 | 298.15 | 0.858 | 12.379 | -3.691 |
t.I.F.Y.MeC | CC[C@H](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](Cc2ccccc2)NC1=O | 5 | 88 | 45 | 5,371 | 2,702 | -136.98159 | 9.87 | 298.15 | 1.099 | 14.329 | -4.272 |
C.F.N.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 36 | 557 | 341 | -111.84307 | 49.413 | 298.15 | 0.844 | 7.788 | -2.322 |
G.F.F.F.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 91 | 51 | 2,106 | 1,428 | -144.1069 | 12.883 | 298.15 | 1.059 | 11.484 | -3.424 |
P.A.T.W.F | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 44 | 665 | 193 | -130.06284 | 28.741 | 298.15 | 0.518 | 9.721 | -2.898 |
MeT.MeT.Y.C.F | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 86 | 45 | 3,319 | 1,397 | -137.87816 | 6.6 | 298.15 | 0.708 | 14.317 | -4.269 |
V.W.P.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 94 | 48 | 3,049 | 1,848 | -142.73793 | 27.942 | 298.15 | 0.695 | 12.135 | -3.618 |
A.P.T.S.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 39 | 552 | 272 | -119.23172 | 40.345 | 298.15 | 0.62 | 8.244 | -2.458 |
Men.F.L.L.w | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 99 | 50 | 4,262 | 1,847 | -149.33497 | 42.62 | 298.15 | 0.424 | 13.491 | -4.022 |
A.q.A.L.N | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 35 | 862 | 303 | -111.97687 | 67.448 | 298.15 | 0.264 | 10.185 | -3.037 |
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