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.G.I.C | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 1,274 | 591 | -86.38044 | 32.055 | 298.15 | 0.847 | 9.462 | -2.821 |
I.Q.s.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 841 | 492 | -103.19733 | 31.427 | 298.15 | 0.57 | 8.576 | -2.557 |
G.y.T.y | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 1,081 | 398 | -105.97139 | 9.709 | 298.15 | 0.799 | 11.145 | -3.323 |
P.F.Y.Men | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 72 | 39 | 1,942 | 763 | -115.97729 | 14.436 | 298.15 | 0.94 | 11.931 | -3.557 |
Y.P.W.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 76 | 41 | 2,125 | 936 | -121.29484 | 20.402 | 298.15 | 0.865 | 11.678 | -3.482 |
C.G.L.Q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 27 | 1,254 | 580 | -86.38209 | 29.878 | 298.15 | 0.462 | 8.314 | -2.479 |
MeG.S.MeW.MeG | CN1CC(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC1=O | 4 | 58 | 31 | 1,109 | 241 | -93.83299 | 21.262 | 298.15 | 0.635 | 11.751 | -3.504 |
N.S.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 815 | 324 | -91.26375 | 31.42 | 298.15 | 0.361 | 9.739 | -2.904 |
C.F.V.f | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,698 | 508 | -103.33148 | 12.852 | 298.15 | 0.623 | 12.632 | -3.766 |
w.w.P.P | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 42 | 426 | 422 | -119.88272 | 7.613 | 298.15 | 1.345 | 9.625 | -2.87 |
S.Men.G.F | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 55 | 30 | 250 | 82 | -92.57899 | 39.025 | 298.15 | 0.385 | 6.719 | -2.003 |
i.I.L.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 81 | 38 | 3,959 | 1,776 | -115.10916 | 64.271 | 298.15 | 0.436 | 12.491 | -3.724 |
V.Q.F.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 77 | 41 | 1,620 | 823 | -120.6563 | 44.319 | 298.15 | 0.869 | 9.907 | -2.954 |
G.p.p.Y | O=C1NCC(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 56 | 30 | 66 | 38 | -90.4205 | 36.926 | 298.15 | 0.515 | 5.081 | -1.515 |
V.G.V.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 55 | 25 | 832 | 23 | -79.81213 | 88.98 | 298.15 | 0.187 | 10.975 | -3.272 |
t.F.I.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 70 | 35 | 1,902 | 679 | -108.42534 | 28.472 | 298.15 | 0.365 | 10.6 | -3.16 |
Y.N.C.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 53 | 30 | 577 | 364 | -92.67713 | 14.31 | 298.15 | 0.828 | 8.013 | -2.389 |
Y.s.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 28 | 509 | 141 | -87.00495 | 36.388 | 298.15 | 0.432 | 9.081 | -2.708 |
t.MeI.C.G | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 54 | 26 | 2,235 | 519 | -83.94435 | 13.112 | 298.15 | 0.538 | 12.659 | -3.774 |
A.N.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 1,224 | 299 | -90.36862 | 32.127 | 298.15 | 0.441 | 11.106 | -3.311 |
Men.I.p.t | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 4 | 64 | 31 | 683 | 93 | -98.86791 | 40.537 | 298.15 | 0.475 | 10.947 | -3.264 |
T.F.W.Mev | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 77 | 40 | 3,439 | 1,094 | -118.22522 | 22.765 | 298.15 | 0.709 | 13.604 | -4.056 |
P.MeA.F.C | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 58 | 30 | 617 | 89 | -90.6025 | 14.145 | 298.15 | 0.36 | 10.834 | -3.23 |
N.Mel.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 74 | 33 | 6,677 | 2,379 | -105.30104 | 21.902 | 298.15 | 0.615 | 14.712 | -4.386 |
N.A.y.W | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 39 | 1,392 | 832 | -115.23156 | 18.153 | 298.15 | 1.152 | 11.097 | -3.309 |
A.MeF.MeG.MeW | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 70 | 37 | 1,419 | 76 | -107.82933 | 30.867 | 298.15 | 0.356 | 12.914 | -3.85 |
T.L.MeQ.Mel | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 75 | 34 | 5,439 | 1,051 | -109.37185 | 24.804 | 298.15 | 0.846 | 14.001 | -4.174 |
F.F.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 34 | 995 | 191 | -100.08538 | 47.149 | 298.15 | 0.504 | 11.207 | -3.341 |
N.Y.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 35 | 913 | 574 | -109.49376 | 15.242 | 298.15 | 0.898 | 9.489 | -2.829 |
V.q.Mei.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 76 | 37 | 2,840 | 671 | -114.76934 | 41.224 | 298.15 | 0.36 | 12.111 | -3.611 |
Men.Mey.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 70 | 35 | 3,380 | 561 | -108.43202 | 23.509 | 298.15 | 0.518 | 13.339 | -3.977 |
Mel.Mew.V.w | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 89 | 45 | 4,311 | 1,058 | -131.39948 | 41.91 | 298.15 | 0.521 | 12.804 | -3.818 |
F.Mey.Mel.Y | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 87 | 45 | 5,956 | 1,162 | -132.62818 | 23.648 | 298.15 | 0.763 | 13.99 | -4.171 |
Q.V.L.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 71 | 32 | 3,502 | 508 | -102.13895 | 61.077 | 298.15 | 0.338 | 12.359 | -3.685 |
Y.V.MeG.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CN(C)C1=O | 4 | 54 | 28 | 1,393 | 350 | -86.10152 | 24.392 | 298.15 | 0.389 | 11.522 | -3.435 |
Mes.S.MeI.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 64 | 31 | 1,382 | 310 | -100.76054 | 57.35 | 298.15 | 0.558 | 10.148 | -3.026 |
I.N.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 29 | 1,900 | 361 | -92.63433 | 44.011 | 298.15 | 0.556 | 12.147 | -3.622 |
S.N.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 29 | 1,041 | 351 | -92.52295 | 27.792 | 298.15 | 0.712 | 9.297 | -2.772 |
P.P.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1CS | 4 | 60 | 32 | 235 | 148 | -96.83279 | 10.88 | 298.15 | 0.648 | 7.957 | -2.372 |
N.I.W.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 1,875 | 1,130 | -111.09121 | 10.064 | 298.15 | 0.995 | 12.261 | -3.655 |
Mev.Q.MeT.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 72 | 33 | 3,416 | 245 | -106.20719 | 49.333 | 298.15 | 0.403 | 13.047 | -3.89 |
MeA.S.w.f | C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 68 | 37 | 1,184 | 544 | -108.72015 | 18.319 | 298.15 | 0.679 | 11.388 | -3.395 |
G.F.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 60 | 30 | 697 | 113 | -90.51666 | 31.067 | 298.15 | 0.725 | 10.376 | -3.094 |
MeL.V.F.S | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 69 | 33 | 3,665 | 711 | -101.92423 | 28.976 | 298.15 | 0.527 | 13.048 | -3.89 |
C.V.F.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 30 | 563 | 177 | -92.50374 | 24.107 | 298.15 | 0.463 | 9.884 | -2.947 |
P.MeT.S.P | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 56 | 28 | 640 | 115 | -89.08005 | 5.044 | 298.15 | 0.506 | 11.763 | -3.507 |
F.T.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 608 | 205 | -102.99101 | 58.388 | 298.15 | 0.552 | 8.659 | -2.582 |
S.Mei.MeI.f | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 75 | 35 | 3,878 | 491 | -108.25544 | 41.098 | 298.15 | 0.384 | 13.697 | -4.084 |
Mef.MeN.P.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 78 | 42 | 2,772 | 837 | -122.80935 | 11.712 | 298.15 | 0.689 | 12.311 | -3.671 |
T.F.MeI.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 67 | 33 | 2,524 | 437 | -102.006 | 18.194 | 298.15 | 0.49 | 13.319 | -3.971 |
y.Mey.L.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 85 | 45 | 4,613 | 2,493 | -133.53446 | 10.803 | 298.15 | 1.002 | 14.323 | -4.27 |
F.MeI.F.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 76 | 39 | 2,587 | 763 | -116.07489 | 43.606 | 298.15 | 0.659 | 12.525 | -3.734 |
L.C.F.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 30 | 2,591 | 577 | -91.60704 | 7.184 | 298.15 | 0.589 | 14.21 | -4.237 |
MeF.S.q.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 73 | 36 | 3,045 | 1,016 | -111.58615 | 51.975 | 298.15 | 0.364 | 11.598 | -3.458 |
P.P.W.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 63 | 34 | 320 | 313 | -100.49985 | 14.378 | 298.15 | 0.816 | 6.59 | -1.965 |
F.C.MeG.G | CN1CC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C1=O | 4 | 48 | 26 | 281 | 93 | -78.93727 | 39.497 | 298.15 | 0.689 | 7.713 | -2.3 |
S.S.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 27 | 165 | 165 | -88.99175 | 65.736 | 298.15 | 0.77 | 3.414 | -1.018 |
T.P.Y.a | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 921 | 297 | -95.49784 | 18.38 | 298.15 | 0.651 | 11.054 | -3.296 |
V.Y.T.i | 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](C(C)C)NC1=O | 4 | 70 | 34 | 2,856 | 643 | -106.00933 | 21.19 | 298.15 | 0.483 | 13.081 | -3.9 |
T.C.s.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 31 | 1,104 | 598 | -97.48187 | 13.888 | 298.15 | 0.747 | 10.246 | -3.055 |
C.L.MeQ.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 71 | 36 | 5,670 | 3,194 | -111.67575 | 3.15 | 298.15 | 0.798 | 14.787 | -4.409 |
L.F.S.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,762 | 740 | -95.6693 | 9.372 | 298.15 | 0.682 | 12.083 | -3.603 |
C.L.Mey.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 64 | 32 | 4,127 | 913 | -98.84934 | 8.491 | 298.15 | 0.658 | 14.425 | -4.301 |
n.Mef.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 2,100 | 341 | -108.42192 | 37.051 | 298.15 | 0.44 | 12.338 | -3.679 |
L.s.Y.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O | 4 | 73 | 35 | 5,416 | 1,574 | -109.1711 | 12.226 | 298.15 | 0.595 | 14.933 | -4.452 |
C.I.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 27 | 1,712 | 247 | -86.21897 | 29.776 | 298.15 | 0.614 | 13.037 | -3.887 |
C.a.A.Q | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 48 | 25 | 626 | 159 | -80.05345 | 86.055 | 298.15 | 0.364 | 5.884 | -1.754 |
G.Y.MeF.Men | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 68 | 37 | 1,869 | 408 | -110.64873 | 7.676 | 298.15 | 0.654 | 13.519 | -4.031 |
G.I.W.MeL | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 35 | 3,954 | 1,651 | -105.59915 | 18.91 | 298.15 | 0.577 | 13.869 | -4.135 |
a.A.Mes.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O | 4 | 53 | 25 | 1,670 | 161 | -80.70596 | 33.209 | 298.15 | 0.342 | 12.229 | -3.646 |
P.Mec.W.Mes | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 4 | 66 | 35 | 2,664 | 1,376 | -105.5655 | 4.578 | 298.15 | 0.811 | 12.975 | -3.869 |
F.A.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 829 | 93 | -90.52075 | 40.06 | 298.15 | 0.58 | 11.278 | -3.362 |
f.A.MeV.P | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 4 | 63 | 31 | 1,085 | 55 | -93.68288 | 57.015 | 298.15 | 0.401 | 11.559 | -3.446 |
Y.W.P.Mey | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 83 | 46 | 2,438 | 1,060 | -133.02618 | 13.839 | 298.15 | 1.084 | 12.456 | -3.714 |
MeI.MeG.MeA.F | CC[C@H](C)[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 65 | 31 | 3,235 | 75 | -94.69621 | 48.989 | 298.15 | 0.331 | 14.39 | -4.29 |
y.Mey.Q.MeF | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 85 | 46 | 5,409 | 1,512 | -135.95708 | 6.593 | 298.15 | 0.837 | 13.711 | -4.088 |
Met.T.S.a | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N1C | 4 | 52 | 26 | 826 | 91 | -85.66982 | 87.093 | 298.15 | 0.241 | 9.452 | -2.818 |
n.MeT.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 37 | 1,578 | 547 | -113.89754 | 25.204 | 298.15 | 0.638 | 11.015 | -3.284 |
P.V.Mew.C | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 35 | 3,385 | 921 | -104.67521 | 20.23 | 298.15 | 0.996 | 12.36 | -3.685 |
W.S.Y.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 75 | 40 | 2,484 | 1,016 | -119.13282 | 14.063 | 298.15 | 0.55 | 12.495 | -3.725 |
I.p.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]2CCCN2C1=O | 4 | 60 | 30 | 1,243 | 385 | -90.5174 | 15.052 | 298.15 | 0.424 | 10.925 | -3.257 |
W.MeQ.P.Q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCC(N)=O | 4 | 75 | 40 | 3,225 | 2,223 | -120.75232 | 4.068 | 298.15 | 1.247 | 12.723 | -3.793 |
N.P.Mes.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 4 | 56 | 29 | 362 | 142 | -91.51496 | 18.267 | 298.15 | 0.649 | 7.732 | -2.305 |
S.W.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 39 | 832 | 545 | -116.86709 | 19.503 | 298.15 | 0.967 | 9.684 | -2.887 |
l.C.G.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 56 | 26 | 2,851 | 676 | -83.05233 | 7.177 | 298.15 | 0.828 | 13.954 | -4.16 |
V.I.G.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 4 | 65 | 31 | 2,144 | 247 | -94.69316 | 51.572 | 298.15 | 0.46 | 12.668 | -3.777 |
MeC.W.Mef.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 83 | 42 | 6,049 | 1,303 | -123.73194 | 37.744 | 298.15 | 0.674 | 14.591 | -4.35 |
I.I.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 76 | 37 | 3,685 | 1,852 | -110.92678 | 27.053 | 298.15 | 0.757 | 12.646 | -3.77 |
P.F.Y.G | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 62 | 34 | 294 | 129 | -99.98299 | 17.693 | 298.15 | 0.848 | 8.467 | -2.524 |
T.T.A.P | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 26 | 873 | 154 | -83.76349 | 15.766 | 298.15 | 0.436 | 11.27 | -3.36 |
A.A.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 59 | 29 | 1,571 | 241 | -88.36334 | 17.422 | 298.15 | 0.381 | 12.972 | -3.868 |
p.I.F.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 35 | 4,203 | 924 | -106.34684 | 16.749 | 298.15 | 0.567 | 14.364 | -4.283 |
w.l.W.N | CC(C)C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 44 | 1,323 | 904 | -128.39963 | 15.906 | 298.15 | 0.756 | 10.55 | -3.146 |
F.MeV.Mew.P | CC(C)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 80 | 41 | 2,510 | 495 | -119.48039 | 23.488 | 298.15 | 0.383 | 12.356 | -3.684 |
n.T.S.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 30 | 1,398 | 325 | -97.59543 | 36.09 | 298.15 | 0.507 | 11.141 | -3.322 |
Mel.P.P.T | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 30 | 2,139 | 258 | -94.518 | 19.187 | 298.15 | 0.454 | 12.843 | -3.829 |
G.G.I.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 53 | 27 | 465 | 108 | -82.02408 | 29.808 | 298.15 | 0.547 | 9.974 | -2.974 |
a.W.w.n | C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 41 | 1,090 | 785 | -118.89684 | 11.137 | 298.15 | 1.217 | 10.622 | -3.167 |
MeL.A.G.P | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1C | 4 | 53 | 25 | 766 | 29 | -78.79824 | 26.115 | 298.15 | 0.379 | 12.099 | -3.607 |
Mev.Mei.Mey.MeN | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 4 | 82 | 39 | 4,474 | 443 | -121.08877 | 41.789 | 298.15 | 0.32 | 13.601 | -4.055 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.