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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
i.G.V.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 66 | 33 | 1,403 | 431 | -99.27227 | 28.292 | 298.15 | 0.677 | 11.895 | -3.546 |
G.A.MeG.I | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](C)NC(=O)CNC1=O | 4 | 46 | 22 | 989 | 42 | -70.30599 | 30.143 | 298.15 | 0.346 | 11.804 | -3.519 |
MeC.V.Y.V | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 33 | 3,603 | 992 | -102.01815 | 14.512 | 298.15 | 0.299 | 13.561 | -4.043 |
V.Q.s.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 51 | 26 | 692 | 255 | -84.03085 | 18.419 | 298.15 | 0.474 | 9.315 | -2.777 |
S.Y.N.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 34 | 457 | 363 | -106.32438 | 18.439 | 298.15 | 0.652 | 6.923 | -2.064 |
Mev.G.C.f | CC(C)[C@@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 57 | 29 | 930 | 138 | -88.44023 | 22.314 | 298.15 | 0.443 | 11.842 | -3.531 |
P.L.P.Mef | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 34 | 2,001 | 323 | -102.17698 | 18.37 | 298.15 | 0.711 | 12.865 | -3.836 |
N.MeV.Q.S | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 61 | 31 | 569 | 136 | -100.02929 | 71.904 | 298.15 | 0.323 | 8.286 | -2.471 |
Mef.MeF.V.Mey | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 86 | 44 | 3,747 | 203 | -128.55057 | 47.979 | 298.15 | 0.513 | 13.991 | -4.172 |
w.F.Mec.Mew | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CS | 4 | 85 | 47 | 3,091 | 1,329 | -133.70178 | 17.003 | 298.15 | 0.953 | 12.215 | -3.642 |
N.Q.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 74 | 38 | 2,662 | 1,324 | -118.09435 | 39.963 | 298.15 | 0.718 | 10.772 | -3.212 |
I.T.MeQ.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 29 | 2,645 | 548 | -93.5321 | 25.943 | 298.15 | 0.785 | 11.927 | -3.556 |
N.T.t.C | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 1,197 | 568 | -91.34456 | 12.048 | 298.15 | 0.66 | 10.546 | -3.144 |
W.f.G.W | O=C1CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 75 | 43 | 556 | 442 | -120.95665 | 25.178 | 298.15 | 1.197 | 8.13 | -2.424 |
C.C.Mew.t | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 34 | 1,376 | 510 | -103.4933 | 39.919 | 298.15 | 1.074 | 9.789 | -2.919 |
F.y.T.y | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 42 | 1,990 | 687 | -124.02945 | 6.991 | 298.15 | 0.64 | 12.92 | -3.852 |
Met.P.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 64 | 31 | 2,590 | 785 | -98.85546 | 23.111 | 298.15 | 0.549 | 11.922 | -3.555 |
G.Mev.MeN.Y | CC(C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 64 | 33 | 931 | 54 | -102.10041 | 58.78 | 298.15 | 0.236 | 10.576 | -3.153 |
C.I.S.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 28 | 2,616 | 979 | -90.28062 | 10.548 | 298.15 | 0.723 | 13.36 | -3.983 |
G.W.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 55 | 30 | 146 | 83 | -88.76057 | 44.677 | 298.15 | 0.726 | 6.214 | -1.853 |
Mev.MeV.MeI.T | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 74 | 32 | 3,376 | 84 | -102.86965 | 56.373 | 298.15 | 0.226 | 14.65 | -4.368 |
t.P.MeL.A | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 60 | 28 | 2,001 | 103 | -89.19883 | 24.96 | 298.15 | 0.428 | 13.51 | -4.028 |
F.MeG.MeC.A | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 54 | 28 | 726 | 40 | -85.27955 | 57.576 | 298.15 | 0.521 | 10.484 | -3.126 |
a.i.A.q | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 56 | 27 | 1,766 | 358 | -86.30591 | 41.298 | 298.15 | 0.516 | 11.294 | -3.367 |
Y.MeV.S.S | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 62 | 32 | 1,265 | 334 | -100.56479 | 36.499 | 298.15 | 0.361 | 10.273 | -3.063 |
Q.w.Y.MeY | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 86 | 48 | 2,363 | 1,555 | -140.53228 | 12.804 | 298.15 | 0.845 | 11.278 | -3.363 |
Mec.Mey.f.n | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 72 | 39 | 2,319 | 548 | -117.0659 | 17.027 | 298.15 | 0.603 | 12.216 | -3.642 |
C.Met.L.A | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 57 | 27 | 3,225 | 969 | -87.11698 | 12.32 | 298.15 | 0.64 | 13.861 | -4.133 |
Q.q.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 35 | 1,467 | 700 | -111.96291 | 18.301 | 298.15 | 0.615 | 9.8 | -2.922 |
W.N.W.A | 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 | 72 | 41 | 1,119 | 908 | -118.89501 | 14.172 | 298.15 | 1.163 | 9.961 | -2.97 |
G.S.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 41 | 21 | 152 | 24 | -68.03647 | 76.09 | 298.15 | 0.416 | 6.302 | -1.879 |
W.C.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 36 | 1,924 | 1,108 | -108.85007 | 33.312 | 298.15 | 0.69 | 11.558 | -3.446 |
Mev.N.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 56 | 27 | 1,493 | 133 | -86.30237 | 56.636 | 298.15 | 0.299 | 11.734 | -3.499 |
P.Mef.Mes.q | CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CO | 4 | 68 | 35 | 1,252 | 247 | -107.41036 | 23.734 | 298.15 | 0.607 | 10.265 | -3.061 |
Y.MeN.P.C | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CC(N)=O | 4 | 63 | 34 | 783 | 316 | -104.34584 | 29.347 | 298.15 | 0.792 | 8.651 | -2.579 |
N.Q.L.n | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 1,023 | 560 | -105.62716 | 26.186 | 298.15 | 0.713 | 9.415 | -2.807 |
W.n.MeW.C | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 43 | 1,070 | 668 | -125.31229 | 23.416 | 298.15 | 1.148 | 8.913 | -2.657 |
V.G.Mel.Y | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C | 4 | 66 | 32 | 3,356 | 881 | -98.76977 | 16.085 | 298.15 | 0.357 | 13.736 | -4.095 |
I.G.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 64 | 28 | 2,750 | 537 | -89.3076 | 27.031 | 298.15 | 0.526 | 13.834 | -4.125 |
P.p.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 30 | 392 | 193 | -94.68789 | 23.641 | 298.15 | 0.571 | 6.963 | -2.076 |
T.G.Mey.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 4 | 59 | 31 | 993 | 246 | -95.49243 | 13.035 | 298.15 | 0.559 | 10.856 | -3.237 |
P.Men.A.MeW | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 36 | 1,611 | 412 | -107.91816 | 9.025 | 298.15 | 0.69 | 13.227 | -3.944 |
G.T.Q.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 45 | 24 | 215 | 103 | -77.69896 | 43.126 | 298.15 | 0.739 | 6.332 | -1.888 |
Mew.F.N.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 2,744 | 1,597 | -133.28478 | 15.518 | 298.15 | 1.094 | 12.128 | -3.616 |
S.Mef.V.S | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,751 | 463 | -96.48654 | 22.477 | 298.15 | 0.42 | 10.841 | -3.232 |
Mew.Mey.I.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 84 | 43 | 5,140 | 1,331 | -127.81291 | 17.269 | 298.15 | 0.574 | 13.574 | -4.047 |
V.W.S.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 41 | 930 | 589 | -119.63311 | 26.254 | 298.15 | 0.81 | 9.735 | -2.902 |
F.t.S.MeF | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 68 | 36 | 2,232 | 576 | -108.21267 | 29.324 | 298.15 | 0.673 | 11.808 | -3.52 |
V.I.T.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 27 | 1,231 | 76 | -87.04306 | 49.21 | 298.15 | 0.254 | 12.44 | -3.709 |
Y.I.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 1,765 | 784 | -99.7444 | 4.971 | 298.15 | 0.615 | 12.596 | -3.755 |
W.I.P.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 33 | 1,093 | 509 | -98.25794 | 13.311 | 298.15 | 0.907 | 11.409 | -3.402 |
Mew.V.p.Met | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 74 | 37 | 2,918 | 418 | -111.82656 | 24.633 | 298.15 | 0.53 | 13.446 | -4.009 |
W.N.V.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 36 | 912 | 408 | -107.92542 | 18.82 | 298.15 | 0.649 | 9.625 | -2.87 |
I.MeW.Mel.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 78 | 37 | 5,469 | 1,159 | -111.93661 | 18.752 | 298.15 | 0.562 | 15.044 | -4.485 |
G.N.C.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 39 | 22 | 134 | 134 | -70.54232 | 74.347 | 298.15 | 0.69 | 2.903 | -0.865 |
I.F.W.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 90 | 48 | 4,422 | 2,276 | -136.78773 | 16.667 | 298.15 | 0.792 | 13.436 | -4.006 |
MeT.Mec.Met.MeF | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 71 | 35 | 3,204 | 376 | -109.23232 | 66.125 | 298.15 | 0.251 | 11.514 | -3.433 |
P.G.W.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 33 | 149 | 147 | -98.42676 | 62.214 | 298.15 | 0.734 | 3.403 | -1.015 |
P.S.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 30 | 521 | 209 | -92.32756 | 11.345 | 298.15 | 0.543 | 8.897 | -2.653 |
L.W.C.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 1,258 | 650 | -112.17835 | 44.539 | 298.15 | 0.622 | 10.003 | -2.982 |
I.MeN.N.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 57 | 29 | 974 | 222 | -92.79487 | 45.689 | 298.15 | 0.502 | 9.633 | -2.872 |
V.L.Mew.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 81 | 38 | 6,954 | 2,411 | -115.10553 | 14.771 | 298.15 | 0.655 | 15.116 | -4.507 |
MeT.Meq.Men.P | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 68 | 34 | 2,609 | 544 | -108.51382 | 30.313 | 298.15 | 0.779 | 12.043 | -3.591 |
C.V.V.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 50 | 24 | 724 | 71 | -76.72134 | 47.94 | 298.15 | 0.396 | 10.748 | -3.205 |
Q.A.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 29 | 998 | 358 | -93.53748 | 42.851 | 298.15 | 0.426 | 10.714 | -3.194 |
Q.Y.S.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 34 | 304 | 196 | -105.16099 | 30.639 | 298.15 | 0.704 | 6.084 | -1.814 |
t.T.t.G | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 25 | 861 | 193 | -82.50731 | 56.409 | 298.15 | 0.575 | 9.537 | -2.843 |
F.f.L.T | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 73 | 37 | 1,950 | 449 | -110.48739 | 22.941 | 298.15 | 0.562 | 12.999 | -3.876 |
c.W.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 1,377 | 792 | -111.97413 | 9.658 | 298.15 | 1.031 | 11.656 | -3.475 |
Mel.T.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 75 | 35 | 6,506 | 1,950 | -108.26076 | 8.289 | 298.15 | 0.689 | 15.026 | -4.48 |
T.S.Y.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 33 | 942 | 550 | -103.89488 | 14.722 | 298.15 | 0.757 | 9.098 | -2.712 |
I.Mew.Meq.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 76 | 38 | 2,524 | 551 | -115.26692 | 23.34 | 298.15 | 0.319 | 12.937 | -3.857 |
Mef.T.A.Mef | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 70 | 36 | 2,199 | 214 | -107.31365 | 38.596 | 298.15 | 0.492 | 13.334 | -3.976 |
P.W.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 1,917 | 1,029 | -105.4919 | 12.74 | 298.15 | 0.917 | 11.532 | -3.438 |
Y.A.Mey.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 66 | 36 | 2,787 | 901 | -108.31359 | 3.355 | 298.15 | 0.682 | 13.965 | -4.164 |
F.I.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 62 | 30 | 1,572 | 260 | -91.52892 | 25.341 | 298.15 | 0.376 | 12.181 | -3.632 |
Men.MeW.Men.MeW | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CC(N)=O | 4 | 88 | 48 | 2,445 | 256 | -141.22493 | 39.808 | 298.15 | 0.549 | 12.244 | -3.651 |
N.MeT.F.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 68 | 36 | 1,599 | 646 | -111.7509 | 22.436 | 298.15 | 0.714 | 10.986 | -3.276 |
c.F.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,572 | 515 | -95.67083 | 13.97 | 298.15 | 0.68 | 11.929 | -3.557 |
A.G.C.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 39 | 21 | 175 | 69 | -68.11405 | 29.975 | 298.15 | 0.411 | 5.953 | -1.775 |
G.MeL.A.T | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 4 | 53 | 25 | 1,295 | 54 | -80.70616 | 45.929 | 298.15 | 0.547 | 12.374 | -3.689 |
y.V.Y.p | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 2,323 | 1,002 | -113.56252 | 11.679 | 298.15 | 0.957 | 12.85 | -3.831 |
A.N.Y.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 30 | 1,018 | 369 | -92.59961 | 30.269 | 298.15 | 0.82 | 10.629 | -3.169 |
W.y.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 80 | 41 | 2,528 | 907 | -121.40753 | 22.922 | 298.15 | 0.639 | 13.073 | -3.898 |
Q.W.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 42 | 4,284 | 2,419 | -123.81998 | 8.308 | 298.15 | 0.794 | 12.984 | -3.871 |
Y.Mei.Mes.S | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 68 | 34 | 3,697 | 1,107 | -106.89133 | 15.763 | 298.15 | 0.498 | 13.107 | -3.908 |
Y.I.Mef.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 82 | 40 | 6,124 | 1,919 | -119.99162 | 10.877 | 298.15 | 0.863 | 14.983 | -4.467 |
I.L.F.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 33 | 4,749 | 1,065 | -101.1066 | 5.568 | 298.15 | 0.627 | 15.307 | -4.564 |
W.Q.C.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 71 | 37 | 1,702 | 811 | -112.18102 | 54.001 | 298.15 | 0.574 | 8.889 | -2.65 |
P.L.G.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 51 | 25 | 574 | 162 | -79.69202 | 18.354 | 298.15 | 0.708 | 10.108 | -3.014 |
MeY.Y.Q.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 86 | 48 | 2,718 | 2,014 | -140.52872 | 7.203 | 298.15 | 1.201 | 12.448 | -3.711 |
Q.F.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 878 | 333 | -97.01644 | 33.109 | 298.15 | 0.995 | 9.089 | -2.71 |
Mew.N.N.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 72 | 40 | 761 | 497 | -121.92425 | 24.958 | 298.15 | 0.711 | 7.324 | -2.184 |
MeW.S.Mec.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1CS | 4 | 63 | 34 | 2,288 | 1,223 | -104.30509 | 7.51 | 298.15 | 0.764 | 12.069 | -3.598 |
P.V.Mew.p | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 71 | 36 | 1,650 | 404 | -106.7554 | 5.124 | 298.15 | 0.514 | 13.464 | -4.014 |
Mei.Q.G.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 4 | 56 | 27 | 1,447 | 206 | -86.30095 | 33.538 | 298.15 | 0.567 | 11.189 | -3.336 |
L.Y.P.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 35 | 4,390 | 1,523 | -107.26536 | 15.919 | 298.15 | 0.904 | 13.225 | -3.943 |
Y.i.S.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 75 | 40 | 1,665 | 837 | -119.13631 | 36.471 | 298.15 | 0.828 | 10.022 | -2.988 |
G.V.Mel.P | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 59 | 27 | 2,016 | 128 | -85.13188 | 16.827 | 298.15 | 0.34 | 12.877 | -3.839 |
Q.C.C.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 25 | 277 | 273 | -80.12778 | 27.215 | 298.15 | 0.438 | 4.054 | -1.209 |
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