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.Mev.i.I.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 93 | 41 | 4,016 | 1,366 | -130.81086 | 56.513 | 298.15 | 0.236 | 12.7 | -3.787 |
t.A.A.t.C | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 59 | 30 | 2,404 | 1,043 | -97.69517 | 19.627 | 298.15 | 0.658 | 11.985 | -3.573 |
G.A.S.S.Y | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 60 | 33 | 510 | 285 | -103.90534 | 54.01 | 298.15 | 0.577 | 6.976 | -2.08 |
T.I.I.F.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 82 | 39 | 2,057 | 393 | -121.10266 | 31.786 | 298.15 | 0.381 | 13.203 | -3.936 |
MeI.Q.C.F.MeN | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 87 | 44 | 2,236 | 620 | -136.4426 | 76.389 | 298.15 | 0.227 | 10.71 | -3.193 |
L.Y.S.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 41 | 4,381 | 2,030 | -128.34201 | 44.081 | 298.15 | 0.54 | 12.163 | -3.626 |
I.MeG.Mec.N.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)N(C)C(=O)CN(C)C1=O | 5 | 71 | 36 | 1,687 | 495 | -115.21798 | 25.861 | 298.15 | 0.423 | 10.65 | -3.175 |
t.G.W.V.w | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 46 | 841 | 426 | -135.64465 | 44.56 | 298.15 | 0.295 | 9.139 | -2.725 |
Y.L.t.MeQ.t | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 88 | 44 | 3,597 | 1,516 | -138.91152 | 23.085 | 298.15 | 0.558 | 12.465 | -3.716 |
w.Q.w.Mev.L | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 103 | 53 | 2,737 | 1,344 | -157.07647 | 62.965 | 298.15 | 0.285 | 12.782 | -3.811 |
P.N.F.MeY.Q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 89 | 48 | 1,171 | 549 | -144.81653 | 12.765 | 298.15 | 0.466 | 10.017 | -2.986 |
N.Q.W.Y.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 47 | 205 | 172 | -140.9048 | 31.561 | 298.15 | 0.688 | 5.975 | -1.781 |
Meq.A.S.L.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 82 | 38 | 4,303 | 1,486 | -122.20486 | 50.775 | 298.15 | 0.444 | 13.016 | -3.881 |
I.P.Q.L.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 89 | 43 | 5,443 | 3,241 | -132.01907 | 31.204 | 298.15 | 0.561 | 13.087 | -3.902 |
Mei.y.N.i.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 45 | 6,811 | 3,567 | -140.27296 | 42.064 | 298.15 | 0.489 | 13.553 | -4.041 |
MeN.y.G.V.Mew | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 88 | 47 | 3,300 | 1,522 | -140.73645 | 30.351 | 298.15 | 0.641 | 12.075 | -3.6 |
V.Q.V.P.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 41 | 1,933 | 900 | -125.69151 | 53.225 | 298.15 | 0.468 | 11.449 | -3.414 |
p.c.G.P.MeV | CC(C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](CS)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1C | 5 | 65 | 32 | 964 | 216 | -100.20656 | 6.645 | 298.15 | 0.456 | 11.852 | -3.534 |
Mei.V.V.A.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 83 | 36 | 4,735 | 1,114 | -114.81644 | 31.342 | 298.15 | 0.374 | 13.06 | -3.894 |
MeQ.V.L.A.MeN | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 5 | 82 | 39 | 3,421 | 575 | -124.64292 | 41.466 | 298.15 | 0.308 | 13.051 | -3.891 |
T.S.C.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 66 | 33 | 907 | 376 | -106.17849 | 52.75 | 298.15 | 0.54 | 9.255 | -2.759 |
W.V.S.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 40 | 1,073 | 283 | -122.50933 | 39.055 | 298.15 | 0.274 | 12.499 | -3.727 |
C.V.P.N.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 66 | 34 | 620 | 276 | -108.6075 | 31.227 | 298.15 | 0.699 | 9.021 | -2.69 |
F.C.G.y.P | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N1 | 5 | 73 | 40 | 1,598 | 1,139 | -119.23583 | 6.632 | 298.15 | 0.962 | 11.369 | -3.39 |
Mey.L.V.F.Mey | CC(C)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](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 103 | 52 | 5,476 | 1,494 | -154.96588 | 14.327 | 298.15 | 0.576 | 15.501 | -4.622 |
G.G.Mes.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)CNC(=O)CNC1=O | 5 | 56 | 29 | 384 | 143 | -93.4326 | 56.157 | 298.15 | 0.481 | 7.123 | -2.124 |
G.Y.W.C.Y | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 5 | 84 | 48 | 2,092 | 1,781 | -140.61816 | 6.29 | 298.15 | 1.172 | 12.176 | -3.63 |
Q.W.T.Q.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 46 | 1,038 | 523 | -142.73748 | 14.564 | 298.15 | 0.642 | 10.344 | -3.084 |
T.t.W.S.T | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 41 | 1,677 | 1,011 | -128.37661 | 32.906 | 298.15 | 0.552 | 10.009 | -2.984 |
a.Mes.N.MeN.N | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 69 | 37 | 840 | 126 | -119.37001 | 83.54 | 298.15 | 0.288 | 7.796 | -2.324 |
C.F.Y.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N1 | 5 | 70 | 39 | 2,055 | 1,618 | -117.15486 | 2.976 | 298.15 | 1.023 | 12.591 | -3.754 |
F.W.W.s.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 100 | 57 | 1,908 | 1,539 | -163.16106 | 12.17 | 298.15 | 1.064 | 10.502 | -3.131 |
F.V.V.C.p | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 38 | 2,637 | 1,010 | -116.11051 | 27.932 | 298.15 | 0.871 | 11.994 | -3.576 |
Mey.G.MeA.T.p | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 72 | 37 | 3,231 | 730 | -114.66864 | 14.099 | 298.15 | 0.68 | 13.722 | -4.091 |
L.W.L.C.Mey | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 97 | 49 | 6,719 | 4,349 | -146.9905 | 43.701 | 298.15 | 0.649 | 13.545 | -4.038 |
N.Q.p.N.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 76 | 40 | 773 | 314 | -127.86728 | 36.67 | 298.15 | 0.482 | 7.971 | -2.376 |
F.P.G.G.F | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN1 | 5 | 68 | 37 | 399 | 235 | -108.7415 | 28.101 | 298.15 | 0.711 | 7.659 | -2.284 |
Q.A.t.T.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 66 | 34 | 671 | 284 | -111.34088 | 65.349 | 298.15 | 0.315 | 8.447 | -2.518 |
F.Met.Mes.C.S | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 73 | 38 | 2,259 | 907 | -119.80109 | 15.57 | 298.15 | 0.55 | 12.081 | -3.602 |
S.N.C.t.Mef | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 73 | 39 | 1,546 | 771 | -122.23933 | 28.273 | 298.15 | 0.695 | 9.931 | -2.961 |
T.W.I.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 75 | 39 | 3,337 | 1,645 | -119.42072 | 10.76 | 298.15 | 0.848 | 13.214 | -3.94 |
A.f.Men.MeA.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 80 | 42 | 2,272 | 138 | -125.75947 | 14.684 | 298.15 | 0.151 | 13.019 | -3.882 |
G.T.I.f.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 71 | 36 | 3,697 | 1,979 | -112.49517 | 17.694 | 298.15 | 0.673 | 12.212 | -3.641 |
S.Q.N.q.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 39 | 331 | 131 | -125.70779 | 63.488 | 298.15 | 0.433 | 6.718 | -2.003 |
F.I.G.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 81 | 43 | 3,080 | 2,069 | -127.07569 | 18.43 | 298.15 | 0.924 | 11.691 | -3.486 |
Y.T.a.S.C | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 36 | 1,890 | 1,213 | -113.48736 | 9.552 | 298.15 | 0.837 | 11.6 | -3.459 |
W.G.C.MeL.s | CC(C)C[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1C | 5 | 75 | 39 | 2,738 | 1,552 | -119.41825 | 15.527 | 298.15 | 0.832 | 12.531 | -3.736 |
Men.T.Y.Q.Y | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 49 | 1,345 | 477 | -150.80963 | 30.695 | 298.15 | 0.635 | 9.048 | -2.698 |
W.A.W.W.T | C[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)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 54 | 448 | 258 | -155.10839 | 43.535 | 298.15 | 0.707 | 8.384 | -2.5 |
C.MeF.MeF.Mel.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 5 | 101 | 48 | 11,351 | 2,440 | -144.65934 | 12.431 | 298.15 | 1.064 | 15.262 | -4.55 |
W.C.S.V.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 72 | 38 | 2,161 | 1,421 | -116.25339 | 18.741 | 298.15 | 0.793 | 11.226 | -3.347 |
c.L.G.MeS.S | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)CNC1=O | 5 | 62 | 31 | 2,008 | 935 | -100.85208 | 17.909 | 298.15 | 0.675 | 11.526 | -3.436 |
S.Y.C.W.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 5 | 88 | 50 | 1,366 | 1,075 | -147.85208 | 13.807 | 298.15 | 1.079 | 9.731 | -2.901 |
Mec.S.S.W.G | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]1CS | 5 | 67 | 37 | 1,786 | 1,366 | -113.97909 | 3.493 | 298.15 | 0.886 | 11.818 | -3.523 |
L.Met.F.w.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 104 | 55 | 4,820 | 2,475 | -160.03276 | 41.816 | 298.15 | 0.558 | 11.894 | -3.546 |
V.Met.Q.Q.q | CC(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]([C@H](C)O)N(C)C1=O | 5 | 84 | 42 | 1,665 | 227 | -135.20961 | 58.59 | 298.15 | 0.409 | 11.16 | -3.327 |
Meq.Meq.F.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 46 | 932 | 269 | -143.76027 | 35.235 | 298.15 | 0.351 | 10.571 | -3.152 |
G.N.T.s.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 69 | 37 | 1,613 | 658 | -115.82281 | 22.886 | 298.15 | 0.44 | 9.781 | -2.916 |
F.MeS.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 40 | 1,582 | 261 | -123.25663 | 28.877 | 298.15 | 0.285 | 12.609 | -3.759 |
T.MeY.Y.Meq.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 99 | 52 | 3,175 | 1,076 | -160.3051 | 35.617 | 298.15 | 0.422 | 12.305 | -3.669 |
Mev.A.Mec.MeF.A | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 5 | 76 | 37 | 3,422 | 517 | -113.94806 | 12.676 | 298.15 | 0.327 | 13.629 | -4.064 |
S.A.N.Q.Y | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 40 | 827 | 548 | -125.50302 | 17.754 | 298.15 | 0.748 | 9.498 | -2.832 |
V.Mel.F.V.V | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 90 | 41 | 4,294 | 1,065 | -126.5406 | 75.177 | 298.15 | 0.179 | 14.275 | -4.256 |
G.Q.Y.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 81 | 42 | 786 | 303 | -130.94043 | 17.404 | 298.15 | 0.598 | 10.854 | -3.236 |
Q.G.F.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 39 | 1,426 | 623 | -120.52665 | 27.869 | 298.15 | 0.619 | 10.353 | -3.087 |
Met.A.MeL.F.MeL | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 91 | 42 | 7,570 | 845 | -130.60371 | 13.581 | 298.15 | 0.605 | 15.791 | -4.708 |
I.Mes.A.MeY.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 87 | 44 | 4,595 | 1,543 | -133.73106 | 22.961 | 298.15 | 0.446 | 13.687 | -4.081 |
G.Q.V.W.N | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 42 | 545 | 290 | -128.27158 | 23.764 | 298.15 | 0.552 | 9.07 | -2.704 |
T.V.Met.P.Q | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 78 | 38 | 3,538 | 1,473 | -122.10041 | 15.927 | 298.15 | 0.717 | 12.001 | -3.578 |
F.Y.N.C.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 73 | 41 | 1,254 | 934 | -123.57249 | 11.537 | 298.15 | 1.092 | 10.706 | -3.192 |
MeL.F.L.n.Mey | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 99 | 49 | 3,600 | 1,277 | -148.83377 | 48.137 | 298.15 | 0.294 | 13.593 | -4.053 |
A.Q.S.N.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 66 | 35 | 413 | 229 | -113.7719 | 40.292 | 298.15 | 0.528 | 7.939 | -2.367 |
MeA.L.Q.T.S | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 36 | 1,285 | 502 | -116.77428 | 31.246 | 298.15 | 0.39 | 11.041 | -3.292 |
I.a.MeF.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC1=O | 5 | 80 | 40 | 970 | 111 | -124.43604 | 38.238 | 298.15 | 0.325 | 11.574 | -3.451 |
A.Q.Y.P.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 45 | 1,886 | 1,145 | -136.06766 | 14.457 | 298.15 | 0.963 | 11.196 | -3.338 |
V.Met.V.c.l | CC(C)C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 36 | 3,368 | 1,290 | -115.79638 | 56.246 | 298.15 | 0.252 | 12.265 | -3.657 |
V.t.G.I.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 66 | 31 | 2,694 | 767 | -99.87887 | 28.593 | 298.15 | 0.679 | 13.044 | -3.889 |
W.P.W.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 48 | 1,284 | 916 | -141.04445 | 7.741 | 298.15 | 1.096 | 10.939 | -3.261 |
G.W.Mec.W.Q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 5 | 86 | 48 | 1,992 | 1,537 | -141.31725 | 6.552 | 298.15 | 1.056 | 11.135 | -3.32 |
G.L.Mec.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 34 | 4,956 | 1,160 | -107.54908 | 23.672 | 298.15 | 0.799 | 13.266 | -3.955 |
I.L.N.T.T | CC[C@H](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](CC(C)C)NC1=O | 5 | 80 | 38 | 2,739 | 858 | -123.11122 | 52.879 | 298.15 | 0.381 | 11.84 | -3.53 |
MeV.N.Met.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=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 | 90 | 44 | 3,789 | 661 | -138.00992 | 41.365 | 298.15 | 0.368 | 13.143 | -3.918 |
G.S.L.P.Y | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 37 | 2,247 | 1,292 | -114.66189 | 6.176 | 298.15 | 0.856 | 12.516 | -3.732 |
V.A.Mel.W.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 92 | 46 | 5,083 | 2,523 | -136.50142 | 44.648 | 298.15 | 0.41 | 13.87 | -4.135 |
Q.G.S.w.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 78 | 41 | 975 | 445 | -125.84085 | 33.131 | 298.15 | 0.531 | 10.52 | -3.136 |
I.l.L.S.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 82 | 38 | 3,800 | 1,641 | -122.20731 | 85.141 | 298.15 | 0.106 | 13.141 | -3.918 |
G.MeI.MeT.G.MeN | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)NCC(=O)N(C)[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 5 | 70 | 34 | 2,342 | 246 | -109.53508 | 60.665 | 298.15 | 0.306 | 12.336 | -3.678 |
Mey.P.G.F.Men | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CC(N)=O | 5 | 82 | 44 | 1,871 | 481 | -131.98362 | 26.201 | 298.15 | 0.71 | 11.658 | -3.476 |
V.Mef.Mef.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 101 | 50 | 7,226 | 2,339 | -146.81134 | 25.491 | 298.15 | 0.815 | 14.588 | -4.349 |
F.L.I.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 41 | 2,871 | 1,221 | -126.77651 | 46.696 | 298.15 | 0.5 | 12.291 | -3.665 |
G.Y.F.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 79 | 44 | 604 | 457 | -133.15893 | 18.05 | 298.15 | 0.762 | 8.708 | -2.596 |
C.T.N.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 34 | 482 | 224 | -110.60417 | 31.286 | 298.15 | 0.768 | 9.015 | -2.688 |
N.Y.C.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 40 | 1,747 | 1,155 | -125.41497 | 5.46 | 298.15 | 0.648 | 11.146 | -3.323 |
V.N.F.L.MeN | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 86 | 43 | 1,757 | 441 | -133.19765 | 61.187 | 298.15 | 0.295 | 12.029 | -3.586 |
N.F.V.P.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 527 | 145 | -121.5218 | 53.961 | 298.15 | 0.574 | 8.523 | -2.541 |
Y.P.Y.n.W | NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 53 | 1,662 | 1,298 | -155.5322 | 8.01 | 298.15 | 1.15 | 11.053 | -3.296 |
G.Mel.Mel.MeC.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)CNC1=O | 5 | 84 | 37 | 9,439 | 2,540 | -118.05024 | 19.073 | 298.15 | 0.702 | 15.41 | -4.594 |
F.G.s.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 5 | 68 | 35 | 2,385 | 1,626 | -108.50776 | 13.496 | 298.15 | 0.802 | 12.17 | -3.629 |
S.N.N.A.F | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 69 | 38 | 412 | 272 | -118.25677 | 21.757 | 298.15 | 0.535 | 8.384 | -2.5 |
Mes.W.n.Q.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CO | 5 | 83 | 45 | 866 | 638 | -137.6609 | 20.425 | 298.15 | 1.021 | 8.762 | -2.612 |
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