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.l.Mew.MeY.Mev | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 109 | 55 | 7,608 | 1,764 | -161.80327 | 31.236 | 298.15 | 0.574 | 14.984 | -4.467 |
C.S.C.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 40 | 2,025 | 1,385 | -122.66361 | 11.094 | 298.15 | 1.082 | 12.124 | -3.615 |
Y.L.V.I.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 94 | 43 | 10,256 | 5,279 | -133.78231 | 10.877 | 298.15 | 0.73 | 14.263 | -4.252 |
G.W.Y.Meq.S | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]1CCC(N)=O | 5 | 83 | 46 | 945 | 602 | -138.47053 | 39.686 | 298.15 | 0.797 | 9.035 | -2.694 |
G.N.n.A.Y | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 66 | 37 | 189 | 113 | -115.10676 | 29.774 | 298.15 | 0.459 | 7.504 | -2.237 |
W.MeC.A.V.P | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 4,585 | 1,296 | -120.68284 | 11.973 | 298.15 | 0.758 | 13.743 | -4.098 |
G.W.Y.Q.Mew | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 96 | 54 | 329 | 126 | -157.04243 | 32.26 | 298.15 | 0.973 | 9.066 | -2.703 |
W.MeQ.A.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 43 | 4,176 | 1,983 | -131.35421 | 28.789 | 298.15 | 0.751 | 12.589 | -3.754 |
MeS.f.G.MeV.Q | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 5 | 77 | 39 | 1,088 | 166 | -121.26491 | 54.639 | 298.15 | 0.27 | 11.38 | -3.393 |
V.V.P.G.G | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 60 | 29 | 579 | 60 | -91.63505 | 90.291 | 298.15 | 0.172 | 9.128 | -2.721 |
Mel.L.Met.P.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 86 | 40 | 5,107 | 1,710 | -127.53317 | 29.526 | 298.15 | 0.376 | 13.559 | -4.042 |
I.S.P.MeG.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 68 | 34 | 834 | 201 | -108.53184 | 37.438 | 298.15 | 0.572 | 9.819 | -2.928 |
Mes.P.L.Q.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 37 | 1,819 | 811 | -118.93094 | 35.93 | 298.15 | 0.629 | 11.081 | -3.304 |
P.MeS.V.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 36 | 3,275 | 283 | -114.70103 | 68.371 | 298.15 | 0.35 | 13.269 | -3.956 |
Q.Y.L.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 51 | 2,586 | 1,075 | -153.40931 | 35.93 | 298.15 | 0.398 | 13.409 | -3.998 |
t.I.I.t.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)O)NC(=O)CN(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 76 | 35 | 3,621 | 1,102 | -113.44649 | 65.194 | 298.15 | 0.274 | 12.848 | -3.831 |
F.L.I.P.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 38 | 3,774 | 787 | -116.02303 | 21.826 | 298.15 | 0.616 | 13.583 | -4.05 |
MeW.I.Y.t.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 108 | 57 | 4,725 | 1,555 | -167.27186 | 16.975 | 298.15 | 0.327 | 13.932 | -4.154 |
Q.MeY.I.F.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 45 | 2,072 | 708 | -136.16455 | 23.087 | 298.15 | 0.516 | 12.064 | -3.597 |
Mel.Meq.Men.Q.A | CC(C)C[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 86 | 42 | 3,123 | 427 | -134.299 | 45.262 | 298.15 | 0.182 | 13.046 | -3.89 |
T.C.T.S.C | 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](CO)NC1=O | 5 | 61 | 32 | 764 | 408 | -105.00264 | 28.42 | 298.15 | 0.4 | 7.972 | -2.377 |
A.T.i.S.Mew | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 5 | 81 | 41 | 4,849 | 1,681 | -126.57566 | 18.379 | 298.15 | 0.58 | 13.65 | -4.07 |
L.N.S.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 37 | 2,858 | 958 | -119.03892 | 73.462 | 298.15 | 0.253 | 12.482 | -3.721 |
N.F.W.S.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 43 | 676 | 542 | -128.05751 | 23.757 | 298.15 | 1.231 | 8.359 | -2.492 |
MeL.MeC.MeA.Y.Q | CC(C)C[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 87 | 43 | 1,589 | 439 | -134.01605 | 56.507 | 298.15 | 0.219 | 10.925 | -3.257 |
W.T.V.q.P | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 85 | 44 | 738 | 364 | -134.34121 | 62.932 | 298.15 | 0.387 | 8.764 | -2.613 |
P.S.V.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 78 | 39 | 1,295 | 383 | -121.00686 | 44.788 | 298.15 | 0.482 | 11.097 | -3.309 |
T.P.A.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 67 | 32 | 1,765 | 258 | -102.03739 | 7.199 | 298.15 | 0.392 | 13.478 | -4.018 |
MeQ.C.s.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 70 | 37 | 1,177 | 609 | -120.18328 | 20.422 | 298.15 | 0.766 | 10.09 | -3.008 |
Meq.Y.C.MeF.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 89 | 47 | 2,923 | 1,509 | -143.47577 | 38.438 | 298.15 | 0.421 | 11.155 | -3.326 |
Y.V.A.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 79 | 38 | 5,630 | 1,301 | -117.944 | 9.618 | 298.15 | 0.573 | 15.083 | -4.497 |
MeW.S.Men.Q.F | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 5 | 92 | 50 | 1,400 | 507 | -150.38933 | 36.404 | 298.15 | 0.554 | 9.601 | -2.862 |
Met.N.W.MeV.T | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 88 | 45 | 3,955 | 1,535 | -139.40514 | 31.897 | 298.15 | 0.29 | 13.125 | -3.913 |
W.F.Y.S.Mef | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 5 | 99 | 55 | 1,843 | 953 | -158.58533 | 30.006 | 298.15 | 0.995 | 11.769 | -3.509 |
MeS.MeT.MeT.MeG.Q | C[C@@H](O)[C@H]1C(=O)N(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 75 | 37 | 2,245 | 193 | -120.8327 | 55.862 | 298.15 | 0.261 | 12.233 | -3.647 |
G.I.Y.C.T | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 37 | 2,472 | 1,373 | -115.75475 | 11.733 | 298.15 | 0.674 | 11.276 | -3.362 |
Y.P.W.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 49 | 1,737 | 1,387 | -145.05554 | 10.325 | 298.15 | 1.054 | 9.418 | -2.808 |
W.C.F.N.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 53 | 1,146 | 980 | -153.03951 | 13.699 | 298.15 | 1.307 | 9.703 | -2.893 |
C.l.MeS.P.V | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C1=O | 5 | 74 | 35 | 3,111 | 1,391 | -111.6128 | 11.031 | 298.15 | 0.544 | 13.024 | -3.883 |
L.MeT.P.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 96 | 46 | 5,890 | 1,826 | -140.49637 | 17.97 | 298.15 | 0.587 | 14.154 | -4.22 |
T.I.A.N.F | 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](C)NC1=O | 5 | 77 | 39 | 1,314 | 395 | -121.26299 | 17.057 | 298.15 | 0.418 | 12.336 | -3.678 |
Y.G.MeG.P.Y | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC1=O | 5 | 73 | 40 | 1,150 | 584 | -120.06947 | 20.89 | 298.15 | 0.737 | 9.711 | -2.895 |
G.S.A.N.Q | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 59 | 32 | 583 | 417 | -103.36758 | 20.326 | 298.15 | 0.847 | 8.188 | -2.441 |
Q.L.L.P.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 83 | 39 | 1,420 | 417 | -124.37332 | 65.264 | 298.15 | 0.212 | 12.466 | -3.717 |
C.I.Y.V.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 40 | 3,424 | 1,540 | -123.34936 | 6.207 | 298.15 | 0.578 | 13.848 | -4.129 |
p.y.I.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 95 | 44 | 8,559 | 3,900 | -135.93639 | 15.46 | 298.15 | 0.651 | 15.147 | -4.516 |
MeV.C.N.n.S | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 69 | 36 | 1,296 | 442 | -116.11805 | 55.05 | 298.15 | 0.23 | 8.504 | -2.535 |
MeS.N.l.Met.V | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 80 | 38 | 4,825 | 1,436 | -123.10672 | 50.705 | 298.15 | 0.61 | 12.397 | -3.696 |
V.T.Mec.Q.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 39 | 1,790 | 782 | -125.62253 | 22.639 | 298.15 | 0.456 | 11.362 | -3.387 |
F.Q.W.N.G | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 46 | 542 | 502 | -136.82222 | 17.632 | 298.15 | 1.007 | 8.199 | -2.445 |
N.I.Men.Q.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 89 | 43 | 5,001 | 1,150 | -137.467 | 34.281 | 298.15 | 0.873 | 12.658 | -3.774 |
Met.MeF.F.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 102 | 51 | 9,694 | 2,048 | -150.87598 | 35.601 | 298.15 | 0.713 | 14.63 | -4.362 |
Y.C.I.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 76 | 39 | 1,240 | 904 | -120.26185 | 45.35 | 298.15 | 0.819 | 9.558 | -2.85 |
S.Men.F.W.W | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 5 | 96 | 54 | 1,731 | 1,017 | -157.02262 | 8.093 | 298.15 | 0.802 | 11.242 | -3.352 |
c.C.P.q.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 72 | 36 | 3,392 | 2,327 | -114.1298 | 18.776 | 298.15 | 1.122 | 11.447 | -3.413 |
t.G.Q.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 36 | 1,123 | 337 | -116.04122 | 44.091 | 298.15 | 0.556 | 10.41 | -3.104 |
V.L.s.MeY.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 84 | 41 | 1,940 | 500 | -129.249 | 57.595 | 298.15 | 0.35 | 11.931 | -3.557 |
W.t.A.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 37 | 1,722 | 710 | -113.0129 | 57.901 | 298.15 | 0.588 | 10.561 | -3.149 |
S.C.L.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 38 | 2,259 | 1,409 | -118.99911 | 9.466 | 298.15 | 0.856 | 12.072 | -3.599 |
Y.W.C.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 47 | 1,282 | 1,133 | -141.71391 | 4.387 | 298.15 | 0.92 | 10.674 | -3.182 |
I.T.MeL.P.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 38 | 3,851 | 814 | -121.10926 | 40.465 | 298.15 | 0.539 | 13.357 | -3.982 |
A.F.G.C.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 55 | 30 | 909 | 497 | -91.77517 | 10.035 | 298.15 | 0.765 | 10.691 | -3.188 |
Q.N.V.MeI.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 41 | 5,756 | 1,810 | -130.97026 | 47.049 | 298.15 | 0.477 | 12.154 | -3.624 |
F.C.T.G.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 66 | 36 | 676 | 374 | -111.84265 | 50.968 | 298.15 | 0.708 | 7.27 | -2.168 |
Y.Y.MeF.A.G | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 82 | 45 | 2,899 | 1,100 | -132.79694 | 16.909 | 298.15 | 0.825 | 13.293 | -3.963 |
MeI.S.P.N.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 85 | 44 | 1,694 | 815 | -134.32428 | 30.169 | 298.15 | 0.642 | 11.004 | -3.281 |
Mew.a.MeA.V.Q | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 42 | 2,685 | 324 | -128.11083 | 55.421 | 298.15 | 0.478 | 11.641 | -3.471 |
I.N.Y.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 83 | 41 | 2,984 | 1,164 | -127.60668 | 26.637 | 298.15 | 0.986 | 12.239 | -3.649 |
F.F.S.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 42 | 1,678 | 576 | -127.38562 | 26.823 | 298.15 | 0.777 | 11.162 | -3.328 |
I.F.S.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 37 | 1,694 | 859 | -114.92242 | 29.663 | 298.15 | 0.911 | 10.23 | -3.05 |
w.V.F.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 48 | 3,717 | 2,533 | -142.99731 | 38.622 | 298.15 | 0.574 | 12.563 | -3.746 |
S.Mew.A.F.a | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 42 | 2,118 | 986 | -124.73122 | 23.439 | 298.15 | 0.626 | 11.373 | -3.391 |
W.G.Q.L.Men | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 84 | 44 | 2,028 | 1,000 | -134.60184 | 21.58 | 298.15 | 0.574 | 11.515 | -3.433 |
P.MeN.I.F.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 43 | 2,836 | 586 | -132.02775 | 24.924 | 298.15 | 0.394 | 13.359 | -3.983 |
Y.n.MeT.Y.Q | 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@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 90 | 49 | 1,375 | 633 | -150.80782 | 7.892 | 298.15 | 0.65 | 11.989 | -3.575 |
Meq.Mei.G.MeY.MeT | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 44 | 3,304 | 719 | -138.00101 | 47.567 | 298.15 | 0.368 | 12.348 | -3.681 |
V.T.A.Met.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 35 | 4,389 | 1,264 | -113.44549 | 13.004 | 298.15 | 0.38 | 13.867 | -4.134 |
P.MeN.Met.N.l | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 40 | 3,446 | 1,007 | -127.70359 | 32.75 | 298.15 | 0.466 | 12.965 | -3.865 |
P.N.G.Q.W | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 42 | 219 | 218 | -127.26282 | 22.36 | 298.15 | 0.73 | 5.421 | -1.616 |
t.V.W.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 92 | 44 | 5,199 | 2,678 | -135.18054 | 48.321 | 298.15 | 0.374 | 12.71 | -3.789 |
W.T.T.G.L | CC(C)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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 40 | 1,241 | 378 | -123.41245 | 53.868 | 298.15 | 0.433 | 11.147 | -3.323 |
N.I.C.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 71 | 37 | 1,279 | 731 | -114.10686 | 10.372 | 298.15 | 0.622 | 10.952 | -3.265 |
Mew.S.N.Mes.Meq | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CO | 5 | 86 | 46 | 1,412 | 440 | -142.72628 | 46.806 | 298.15 | 0.527 | 9.822 | -2.928 |
L.I.P.V.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 92 | 44 | 4,658 | 1,094 | -133.26843 | 31.02 | 298.15 | 0.52 | 12.914 | -3.85 |
F.A.s.P.Q | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 5 | 72 | 38 | 1,234 | 618 | -117.08855 | 10.646 | 298.15 | 0.771 | 10.231 | -3.05 |
Q.q.q.MeL.F | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 93 | 47 | 1,835 | 827 | -146.02978 | 18.659 | 298.15 | 0.459 | 11.877 | -3.541 |
P.MeC.Y.f.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CS | 5 | 83 | 44 | 2,781 | 1,259 | -130.89409 | 3.424 | 298.15 | 0.751 | 13.581 | -4.049 |
W.W.V.Mey.c | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 99 | 54 | 2,469 | 1,531 | -156.95521 | 43.196 | 298.15 | 0.694 | 10.867 | -3.24 |
A.A.F.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 73 | 36 | 1,986 | 277 | -109.69288 | 22.87 | 298.15 | 0.594 | 13.083 | -3.901 |
I.S.Met.F.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 81 | 40 | 2,068 | 376 | -124.15688 | 37.468 | 298.15 | 0.576 | 12.535 | -3.737 |
W.P.N.Mew.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 52 | 2,077 | 1,213 | -152.8932 | 23.299 | 298.15 | 0.508 | 11.143 | -3.322 |
N.MeF.T.Q.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 48 | 1,052 | 276 | -145.82034 | 62.267 | 298.15 | 0.438 | 9.526 | -2.84 |
A.P.F.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 36 | 709 | 137 | -110.5898 | 36.466 | 298.15 | 0.255 | 10.588 | -3.157 |
A.a.A.C.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 63 | 30 | 2,465 | 222 | -95.89443 | 33.693 | 298.15 | 0.518 | 13.046 | -3.89 |
MeA.Met.p.f.f | C[C@H](O)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 84 | 43 | 3,894 | 1,166 | -128.6397 | 2.26 | 298.15 | 0.534 | 13.681 | -4.079 |
W.L.f.S.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 90 | 46 | 2,878 | 1,665 | -137.39785 | 22.993 | 298.15 | 0.309 | 12.776 | -3.809 |
MeT.Q.N.C.S | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 70 | 37 | 707 | 301 | -120.18688 | 22.634 | 298.15 | 0.586 | 9.282 | -2.768 |
MeT.Q.I.A.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 82 | 38 | 2,735 | 928 | -122.21067 | 74.937 | 298.15 | 0.161 | 12.699 | -3.786 |
N.C.Q.V.P | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 37 | 502 | 160 | -117.37595 | 50.333 | 298.15 | 0.221 | 6.47 | -1.929 |
N.MeG.I.P.Mec | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 35 | 3,408 | 736 | -110.87907 | 13.441 | 298.15 | 0.561 | 13.141 | -3.918 |
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