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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
s.L.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 69 | 32 | 3,482 | 1,240 | -103.0347 | 41.702 | 298.15 | 0.495 | 12.522 | -3.733 |
Y.T.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 1,006 | 258 | -93.33884 | 25.444 | 298.15 | 0.417 | 10.866 | -3.24 |
I.A.F.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 1,499 | 380 | -93.68533 | 27.118 | 298.15 | 0.713 | 11.863 | -3.537 |
N.T.V.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 571 | 190 | -91.26678 | 67.738 | 298.15 | 0.486 | 8.795 | -2.622 |
C.C.MeF.S | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 56 | 30 | 1,429 | 692 | -92.57881 | 7.62 | 298.15 | 0.872 | 11.598 | -3.458 |
P.S.A.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 26 | 160 | 75 | -83.02847 | 56.213 | 298.15 | 0.659 | 5.537 | -1.651 |
MeC.MeC.MeC.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 64 | 30 | 4,178 | 796 | -95.86811 | 10.056 | 298.15 | 0.661 | 14.158 | -4.221 |
S.T.Mei.MeI | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 69 | 31 | 2,663 | 336 | -100.59781 | 49.987 | 298.15 | 0.279 | 13.283 | -3.96 |
G.a.MeN.MeY | C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 58 | 31 | 975 | 117 | -95.7653 | 19.929 | 298.15 | 0.334 | 11.795 | -3.517 |
V.N.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 28 | 1,940 | 296 | -89.47075 | 22.479 | 298.15 | 0.571 | 12.305 | -3.669 |
n.w.w.P | NC(=O)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 43 | 888 | 881 | -124.22347 | 6.684 | 298.15 | 1.257 | 9.59 | -2.859 |
MeN.Men.Men.Q | CN1C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 68 | 36 | 1,606 | 358 | -115.28903 | 29.293 | 298.15 | 0.408 | 10.354 | -3.087 |
Q.A.V.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 50 | 25 | 851 | 178 | -79.97016 | 59.847 | 298.15 | 0.678 | 9.52 | -2.838 |
Mef.q.L.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 78 | 37 | 3,564 | 1,031 | -113.8581 | 18.733 | 298.15 | 0.512 | 13.587 | -4.051 |
Y.C.S.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 67 | 38 | 1,212 | 1,025 | -112.87611 | 3.783 | 298.15 | 1.026 | 11.321 | -3.375 |
F.N.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 1,952 | 524 | -98.02099 | 18.342 | 298.15 | 0.607 | 12.516 | -3.732 |
L.S.y.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 70 | 34 | 3,186 | 1,052 | -106.00432 | 11.139 | 298.15 | 0.679 | 13.238 | -3.947 |
V.I.A.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 62 | 29 | 2,702 | 329 | -92.63852 | 49.964 | 298.15 | 0.463 | 10.775 | -3.213 |
P.Q.F.Y | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 39 | 285 | 137 | -115.98684 | 34.798 | 298.15 | 0.57 | 6.759 | -2.015 |
MeF.P.L.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 67 | 33 | 3,000 | 671 | -100.09908 | 22.025 | 298.15 | 0.932 | 12.673 | -3.778 |
Q.N.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 563 | 220 | -100.03348 | 45.132 | 298.15 | 0.415 | 9.364 | -2.792 |
P.L.A.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 57 | 27 | 614 | 74 | -84.11941 | 31.868 | 298.15 | 0.647 | 10.984 | -3.275 |
t.V.Meq.t | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 64 | 31 | 1,508 | 231 | -100.77234 | 82.936 | 298.15 | 0.258 | 10.397 | -3.1 |
Q.W.V.F | CC(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 | 77 | 41 | 2,076 | 1,144 | -120.65479 | 18.635 | 298.15 | 0.823 | 11.192 | -3.337 |
I.P.L.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 27 | 1,963 | 397 | -85.12721 | 15.622 | 298.15 | 0.623 | 13.337 | -3.977 |
N.S.G.MeA | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 4 | 45 | 24 | 252 | 48 | -77.69489 | 56.92 | 298.15 | 0.515 | 7.21 | -2.15 |
S.I.MeI.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 72 | 34 | 3,031 | 694 | -105.08983 | 33.261 | 298.15 | 0.478 | 13.061 | -3.894 |
MeT.C.MeN.N | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 59 | 31 | 579 | 94 | -100.11143 | 86.661 | 298.15 | 0.286 | 7.551 | -2.251 |
i.MeG.MeT.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CN(C)C1=O | 4 | 62 | 28 | 2,851 | 124 | -90.21147 | 27.082 | 298.15 | 0.36 | 13.663 | -4.074 |
T.C.F.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 38 | 1,271 | 734 | -111.97066 | 7.87 | 298.15 | 0.844 | 11.437 | -3.41 |
V.MeL.t.V | CC(C)C[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 68 | 30 | 4,014 | 436 | -96.54152 | 36.155 | 298.15 | 0.32 | 13.628 | -4.063 |
L.MeN.Met.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 63 | 30 | 2,776 | 240 | -96.70125 | 37.724 | 298.15 | 0.617 | 13.612 | -4.058 |
C.i.C.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 2,716 | 1,822 | -102.59611 | 5.733 | 298.15 | 1.038 | 13.289 | -3.962 |
F.S.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 1,471 | 535 | -95.66861 | 20.38 | 298.15 | 0.863 | 11.794 | -3.516 |
S.N.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 527 | 436 | -109.49343 | 21.179 | 298.15 | 1.041 | 7.95 | -2.37 |
I.A.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](C)NC1=O | 4 | 58 | 26 | 1,601 | 71 | -82.97813 | 38.878 | 298.15 | 0.497 | 12.871 | -3.838 |
P.V.S.W | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,005 | 362 | -102.32655 | 17.501 | 298.15 | 0.607 | 9.627 | -2.87 |
N.A.A.G | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 41 | 22 | 174 | 41 | -70.46729 | 51.376 | 298.15 | 0.584 | 7.645 | -2.279 |
W.V.F.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 37 | 1,011 | 316 | -107.82773 | 34.169 | 298.15 | 0.567 | 11.357 | -3.386 |
Mew.A.V.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 2,511 | 654 | -110.99257 | 10.697 | 298.15 | 0.361 | 13.839 | -4.126 |
P.y.C.P | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]1Cc1ccc(O)cc1 | 4 | 60 | 32 | 723 | 453 | -96.8291 | 4.891 | 298.15 | 0.812 | 10.093 | -3.009 |
I.F.T.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,439 | 269 | -92.42636 | 25.566 | 298.15 | 0.506 | 12.095 | -3.606 |
T.V.MeN.F | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 67 | 34 | 2,249 | 500 | -105.25592 | 39.416 | 298.15 | 0.458 | 12.548 | -3.741 |
Mev.P.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 73 | 36 | 3,631 | 776 | -107.76178 | 7.742 | 298.15 | 0.528 | 14.362 | -4.282 |
P.L.n.W | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 71 | 37 | 1,514 | 764 | -111.09286 | 19.473 | 298.15 | 0.776 | 10.215 | -3.046 |
C.Y.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 38 | 1,591 | 1,158 | -114.80995 | 10.689 | 298.15 | 0.97 | 10.446 | -3.115 |
V.C.N.a | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 26 | 1,075 | 242 | -83.21722 | 23.877 | 298.15 | 0.65 | 10.765 | -3.21 |
MeC.f.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 4 | 60 | 30 | 1,874 | 278 | -91.60428 | 50.359 | 298.15 | 0.709 | 11.467 | -3.419 |
Q.V.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 72 | 35 | 2,346 | 666 | -107.52692 | 44.583 | 298.15 | 0.332 | 11.515 | -3.433 |
G.I.S.n | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 26 | 779 | 258 | -84.02765 | 29.497 | 298.15 | 0.821 | 9.542 | -2.845 |
N.N.G.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 56 | 32 | 258 | 209 | -99.09466 | 36.647 | 298.15 | 0.513 | 5.09 | -1.517 |
C.I.T.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 2,929 | 842 | -93.45204 | 17.112 | 298.15 | 0.645 | 13.764 | -4.104 |
V.L.A.l | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 64 | 28 | 2,823 | 205 | -89.31429 | 26.306 | 298.15 | 0.473 | 14.268 | -4.254 |
Mev.MeS.Mef.A | CC(C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 4 | 66 | 32 | 2,020 | 75 | -98.7558 | 48.173 | 298.15 | 0.144 | 13.723 | -4.091 |
P.t.L.W | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 36 | 2,293 | 922 | -108.66273 | 19.937 | 298.15 | 0.784 | 12.055 | -3.594 |
C.S.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 1,813 | 1,068 | -103.41109 | 8.796 | 298.15 | 0.93 | 12.311 | -3.67 |
Q.MeF.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 2,220 | 753 | -98.10188 | 25.752 | 298.15 | 0.773 | 11.026 | -3.288 |
L.T.Mei.Mev | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 74 | 32 | 4,823 | 636 | -102.86846 | 26.841 | 298.15 | 0.421 | 14.824 | -4.42 |
Q.MeY.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 72 | 38 | 2,778 | 1,377 | -118.99654 | 20.695 | 298.15 | 0.845 | 11.47 | -3.42 |
Mev.F.Mel.n | CC(C)C[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 36 | 4,592 | 764 | -110.68927 | 15.525 | 298.15 | 0.572 | 14.269 | -4.254 |
Y.W.S.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 75 | 40 | 2,916 | 1,201 | -119.13095 | 10.96 | 298.15 | 0.734 | 12.991 | -3.873 |
Y.Q.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 3,488 | 1,313 | -105.2682 | 11.255 | 298.15 | 0.846 | 12.681 | -3.781 |
Q.Y.G.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 39 | 444 | 332 | -115.23245 | 21.527 | 298.15 | 0.748 | 6.934 | -2.067 |
V.F.Q.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 896 | 283 | -110.85665 | 40.888 | 298.15 | 0.565 | 9.409 | -2.805 |
L.L.S.P | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 2,958 | 870 | -92.36294 | 16.679 | 298.15 | 0.872 | 12.528 | -3.735 |
Meq.A.V.s | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 57 | 28 | 1,236 | 213 | -90.36644 | 46.136 | 298.15 | 0.4 | 10.521 | -3.137 |
Q.Mei.S.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 61 | 30 | 1,131 | 341 | -97.59565 | 48.855 | 298.15 | 0.549 | 9.735 | -2.902 |
Q.P.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 52 | 27 | 263 | 106 | -86.19423 | 61.199 | 298.15 | 0.665 | 5.386 | -1.606 |
L.MeT.MeA.MeT | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 66 | 30 | 3,839 | 271 | -97.43837 | 29.118 | 298.15 | 0.29 | 14.995 | -4.471 |
S.G.Y.Mec | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]1CS | 4 | 53 | 29 | 1,145 | 561 | -90.24363 | 5.462 | 298.15 | 0.55 | 10.819 | -3.226 |
Q.A.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 1,468 | 765 | -105.26938 | 42.369 | 298.15 | 0.612 | 10.578 | -3.154 |
P.T.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 33 | 684 | 179 | -102.73015 | 31.27 | 298.15 | 0.62 | 9.148 | -2.727 |
T.A.y.W | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 1,164 | 458 | -112.80742 | 14.941 | 298.15 | 0.599 | 11.291 | -3.366 |
Mev.s.Q.t | CC(C)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 61 | 30 | 1,584 | 344 | -97.60132 | 66.189 | 298.15 | 0.565 | 10.562 | -3.149 |
Q.MeN.S.W | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 4 | 69 | 38 | 1,034 | 661 | -116.32571 | 8.5 | 298.15 | 0.981 | 10.368 | -3.091 |
MeN.I.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 29 | 1,330 | 82 | -91.62842 | 37.834 | 298.15 | 0.444 | 10.98 | -3.274 |
T.A.Y.Q | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 33 | 1,238 | 456 | -103.00278 | 27.198 | 298.15 | 0.63 | 9.793 | -2.92 |
N.Q.Y.Mey | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 76 | 42 | 2,050 | 1,149 | -127.56199 | 13.512 | 298.15 | 0.779 | 11.162 | -3.328 |
P.MeW.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O | 4 | 70 | 35 | 2,167 | 416 | -104.59542 | 15.66 | 298.15 | 0.648 | 13.497 | -4.024 |
Y.A.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 989 | 161 | -96.50877 | 32.777 | 298.15 | 0.324 | 11.394 | -3.397 |
A.Y.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 3,227 | 1,031 | -102.09932 | 9.63 | 298.15 | 0.644 | 13.56 | -4.043 |
MeI.MeI.Mei.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 80 | 35 | 6,366 | 601 | -111.62133 | 28.657 | 298.15 | 0.352 | 14.962 | -4.461 |
MeQ.Met.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 75 | 34 | 5,457 | 1,088 | -109.36833 | 37.136 | 298.15 | 0.752 | 13.671 | -4.076 |
P.W.MeS.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CO | 4 | 76 | 42 | 1,504 | 1,047 | -121.78908 | 15.977 | 298.15 | 1.265 | 10.065 | -3.001 |
MeC.Mec.a.L | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 57 | 27 | 2,962 | 645 | -86.2953 | 27.033 | 298.15 | 0.592 | 13.077 | -3.899 |
l.Y.C.F | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 2,774 | 1,049 | -110.57439 | 6.033 | 298.15 | 0.783 | 14.133 | -4.214 |
G.Mey.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 4 | 61 | 31 | 2,237 | 541 | -95.68357 | 13.174 | 298.15 | 0.646 | 12.583 | -3.752 |
Mei.MeN.N.MeC | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 67 | 33 | 2,606 | 303 | -105.537 | 26.58 | 298.15 | 0.413 | 13.02 | -3.882 |
G.L.S.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 26 | 757 | 314 | -84.02925 | 15.953 | 298.15 | 0.758 | 10.316 | -3.076 |
Q.N.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 52 | 28 | 900 | 611 | -89.70883 | 18.028 | 298.15 | 0.724 | 8.014 | -2.389 |
C.MeN.Y.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 68 | 35 | 3,137 | 643 | -108.51265 | 35.126 | 298.15 | 0.449 | 12.408 | -3.699 |
MeL.MeA.c.t | CC(C)C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@H](CS)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 60 | 28 | 2,978 | 466 | -90.28403 | 29.571 | 298.15 | 0.555 | 12.959 | -3.864 |
Meq.T.y.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 41 | 3,623 | 783 | -124.21737 | 10.138 | 298.15 | 0.739 | 13.337 | -3.976 |
MeQ.I.q.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 70 | 34 | 1,408 | 430 | -108.7106 | 32.141 | 298.15 | 0.366 | 10.367 | -3.091 |
MeF.MeW.s.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 78 | 42 | 1,701 | 525 | -124.71567 | 60.634 | 298.15 | 0.665 | 8.964 | -2.673 |
s.Q.G.Mew | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 62 | 34 | 1,408 | 879 | -103.49206 | 10.279 | 298.15 | 1.107 | 10.413 | -3.105 |
P.Mes.V.n | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 1,067 | 273 | -92.52383 | 48.661 | 298.15 | 0.53 | 9.519 | -2.838 |
N.N.MeL.N | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 64 | 33 | 948 | 239 | -105.62989 | 37.166 | 298.15 | 0.418 | 9.759 | -2.91 |
A.c.P.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC1=O | 4 | 49 | 26 | 588 | 284 | -82.20503 | 7.722 | 298.15 | 0.851 | 10.123 | -3.018 |
C.Y.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 32 | 904 | 380 | -98.74437 | 24.078 | 298.15 | 0.838 | 9.198 | -2.742 |
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