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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
N.A.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 48 | 25 | 241 | 45 | -78.96015 | 59.126 | 298.15 | 0.46 | 6.95 | -2.072 |
P.F.C.S | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 56 | 30 | 643 | 457 | -91.49403 | 16.299 | 298.15 | 1.18 | 8.937 | -2.665 |
f.I.N.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 31 | 1,327 | 409 | -94.85184 | 13.957 | 298.15 | 0.633 | 11.663 | -3.477 |
I.V.T.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 1,386 | 91 | -93.37815 | 78.658 | 298.15 | 0.264 | 12.101 | -3.608 |
Q.A.C.N | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 485 | 281 | -89.7118 | 32.535 | 298.15 | 0.763 | 6.968 | -2.077 |
MeV.MeT.MeV.Q | CC(C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 72 | 33 | 4,768 | 358 | -106.19508 | 46.452 | 298.15 | 0.525 | 13.112 | -3.909 |
MeQ.W.A.MeT | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 71 | 37 | 2,717 | 580 | -112.99883 | 16.869 | 298.15 | 0.678 | 13.03 | -3.885 |
Q.G.T.N | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 28 | 206 | 115 | -90.53167 | 40.864 | 298.15 | 0.396 | 5.289 | -1.577 |
Mei.F.S.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 64 | 32 | 2,265 | 772 | -99.6506 | 27.149 | 298.15 | 0.459 | 11.765 | -3.508 |
Q.F.Q.Mec | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CS | 4 | 68 | 36 | 792 | 393 | -110.93605 | 21.097 | 298.15 | 0.521 | 8.396 | -2.503 |
A.Y.T.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 1,344 | 644 | -112.80374 | 27.137 | 298.15 | 0.772 | 11.107 | -3.312 |
V.MeA.MeY.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 70 | 35 | 3,375 | 419 | -108.4328 | 15.603 | 298.15 | 0.548 | 13.623 | -4.062 |
V.I.MeF.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 77 | 35 | 3,608 | 282 | -107.36301 | 62.459 | 298.15 | 0.338 | 13.367 | -3.985 |
I.q.S.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 3,293 | 1,663 | -96.7758 | 14.903 | 298.15 | 0.733 | 11.618 | -3.464 |
w.I.C.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 73 | 36 | 3,949 | 1,514 | -108.84686 | 22.274 | 298.15 | 0.6 | 13.584 | -4.05 |
c.l.Mew.s | CC(C)C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 35 | 2,812 | 1,379 | -106.57741 | 13.491 | 298.15 | 0.912 | 12.88 | -3.84 |
W.c.L.MeV | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 73 | 36 | 3,930 | 1,276 | -108.85459 | 18.065 | 298.15 | 0.858 | 13.833 | -4.124 |
N.V.a.Y | CC(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 | 61 | 32 | 1,428 | 476 | -98.93637 | 34.794 | 298.15 | 0.675 | 11.181 | -3.333 |
W.S.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 4 | 65 | 34 | 1,856 | 1,121 | -103.41456 | 8.977 | 298.15 | 0.926 | 12.254 | -3.654 |
N.S.C.s | NC(=O)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 47 | 26 | 425 | 418 | -85.00605 | 15.288 | 298.15 | 0.905 | 6.765 | -2.017 |
S.L.C.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 936 | 354 | -77.61386 | 14.461 | 298.15 | 0.738 | 10.446 | -3.114 |
q.A.W.N | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 36 | 833 | 558 | -109.09842 | 32.737 | 298.15 | 0.889 | 7.38 | -2.2 |
A.c.Men.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 49 | 26 | 261 | 68 | -84.11202 | 57.151 | 298.15 | 0.523 | 7.227 | -2.155 |
G.N.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 51 | 26 | 500 | 126 | -84.03648 | 68.9 | 298.15 | 0.453 | 8.571 | -2.555 |
S.S.C.MeS | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CO | 4 | 47 | 25 | 718 | 404 | -82.57078 | 24.231 | 298.15 | 0.738 | 7.472 | -2.228 |
Y.n.Mef.P | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 4 | 72 | 39 | 1,554 | 639 | -115.97444 | 28.559 | 298.15 | 1.097 | 10.296 | -3.07 |
C.S.S.N | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 47 | 26 | 293 | 287 | -85.00408 | 35.14 | 298.15 | 0.95 | 5.262 | -1.569 |
Y.V.N.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 35 | 1,338 | 711 | -108.59583 | 25.104 | 298.15 | 0.654 | 9.698 | -2.891 |
S.C.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 756 | 289 | -82.93972 | 32.238 | 298.15 | 0.76 | 9.161 | -2.731 |
Mec.F.A.Q | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 1,182 | 373 | -98.10551 | 37.422 | 298.15 | 0.532 | 9.479 | -2.826 |
P.W.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 2,298 | 1,035 | -106.74972 | 14.307 | 298.15 | 1.163 | 12.125 | -3.615 |
G.C.N.y | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 30 | 574 | 412 | -92.6765 | 16.161 | 298.15 | 1.033 | 8.46 | -2.522 |
V.Q.P.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 927 | 161 | -95.69561 | 60.897 | 298.15 | 0.536 | 9.096 | -2.712 |
Mew.p.F.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 75 | 41 | 1,055 | 406 | -119.6484 | 25.263 | 298.15 | 1.018 | 9.344 | -2.786 |
I.N.P.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 907 | 310 | -92.52595 | 24.11 | 298.15 | 0.504 | 8.878 | -2.647 |
T.V.T.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 972 | 318 | -107.40831 | 47.512 | 298.15 | 0.46 | 10.786 | -3.216 |
n.f.F.Y | NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 75 | 42 | 1,990 | 1,154 | -122.37476 | 9.623 | 298.15 | 1.095 | 11.876 | -3.541 |
Mec.W.W.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 4 | 76 | 43 | 881 | 609 | -125.31234 | 36.427 | 298.15 | 1.107 | 7.898 | -2.355 |
Mey.W.n.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 73 | 41 | 2,250 | 1,354 | -121.64549 | 5.883 | 298.15 | 1.134 | 12.626 | -3.764 |
MeI.G.P.Meq | CC[C@H](C)[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 63 | 30 | 2,290 | 237 | -94.78798 | 35.909 | 298.15 | 0.531 | 12.047 | -3.592 |
L.Q.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 31 | 1,449 | 453 | -99.05137 | 39.211 | 298.15 | 0.332 | 11.383 | -3.394 |
Q.S.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 34 | 1,000 | 514 | -106.16561 | 35.176 | 298.15 | 0.407 | 9.067 | -2.703 |
F.MeG.I.G | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 56 | 28 | 1,239 | 167 | -85.19315 | 24.158 | 298.15 | 0.417 | 11.949 | -3.563 |
MeN.P.C.q | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CC(N)=O | 4 | 59 | 31 | 614 | 312 | -98.20437 | 32.666 | 298.15 | 0.844 | 7.233 | -2.156 |
A.MeQ.MeS.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 58 | 29 | 1,082 | 154 | -92.52361 | 35.257 | 298.15 | 0.606 | 10.649 | -3.175 |
C.W.N.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 40 | 858 | 648 | -118.47588 | 13.712 | 298.15 | 0.857 | 8.199 | -2.445 |
A.Mef.Mew.A | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 70 | 37 | 1,548 | 151 | -107.82544 | 40.868 | 298.15 | 0.387 | 12.564 | -3.746 |
w.G.S.W | O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N1 | 4 | 66 | 38 | 484 | 483 | -110.13031 | 9.257 | 298.15 | 1.065 | 8.3 | -2.475 |
I.N.F.T | 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)NC1=O | 4 | 67 | 34 | 2,140 | 800 | -105.25458 | 22.617 | 298.15 | 0.866 | 12.473 | -3.719 |
F.L.G.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 66 | 34 | 1,385 | 411 | -100.08245 | 13.122 | 298.15 | 0.478 | 12.519 | -3.732 |
i.i.Mev.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 68 | 30 | 3,256 | 520 | -96.53427 | 42.357 | 298.15 | 0.377 | 13.181 | -3.93 |
W.Men.Y.G | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CC(N)=O | 4 | 69 | 39 | 2,000 | 1,168 | -115.22695 | 6.186 | 298.15 | 0.979 | 12.368 | -3.688 |
C.c.a.S | C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 43 | 23 | 1,060 | 619 | -74.52494 | 6.912 | 298.15 | 0.84 | 10.308 | -3.073 |
N.G.G.A | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 38 | 21 | 93 | 43 | -67.29677 | 47.229 | 298.15 | 0.584 | 5.631 | -1.679 |
MeQ.MeG.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 55 | 28 | 1,779 | 385 | -90.44572 | 33.629 | 298.15 | 0.652 | 10.392 | -3.098 |
G.C.N.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 43 | 24 | 512 | 502 | -76.95508 | 8.711 | 298.15 | 1.079 | 8.465 | -2.524 |
I.P.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]2CCCN2C1=O | 4 | 61 | 31 | 679 | 239 | -98.12374 | 29.345 | 298.15 | 0.479 | 8.408 | -2.507 |
W.P.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 748 | 372 | -95.09438 | 17.417 | 298.15 | 0.703 | 10.194 | -3.039 |
W.N.Y.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 45 | 647 | 384 | -130.11993 | 38.137 | 298.15 | 0.836 | 7.471 | -2.227 |
MeQ.MeG.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 63 | 30 | 3,080 | 518 | -94.78902 | 27.164 | 298.15 | 0.673 | 12.406 | -3.699 |
G.Q.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 57 | 28 | 786 | 230 | -88.46026 | 38.986 | 298.15 | 0.511 | 7.95 | -2.37 |
C.Y.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 65 | 33 | 3,186 | 1,419 | -102.91147 | 6.071 | 298.15 | 0.627 | 13.717 | -4.09 |
S.P.Y.S | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 57 | 31 | 778 | 558 | -96.38768 | 10.723 | 298.15 | 1.161 | 9.706 | -2.894 |
s.Meq.G.N | CN1C(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]1CCC(N)=O | 4 | 52 | 28 | 403 | 194 | -90.52477 | 44.849 | 298.15 | 0.714 | 6.169 | -1.839 |
V.T.F.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 36 | 1,290 | 288 | -107.3181 | 33.129 | 298.15 | 0.372 | 12.042 | -3.59 |
MeT.S.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 66 | 35 | 1,374 | 620 | -108.29879 | 32.814 | 298.15 | 0.675 | 10.867 | -3.24 |
MeN.A.N.W | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 36 | 1,343 | 669 | -109.09071 | 21.408 | 298.15 | 0.941 | 10.58 | -3.154 |
a.Q.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC1=O | 4 | 66 | 33 | 2,827 | 797 | -101.19412 | 18.63 | 298.15 | 0.557 | 12.263 | -3.656 |
G.W.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 56 | 32 | 580 | 565 | -96.34176 | 13.576 | 298.15 | 1.418 | 8.721 | -2.6 |
Q.Y.W.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 41 | 1,419 | 1,228 | -121.64646 | 16.546 | 298.15 | 1.067 | 8.527 | -2.542 |
n.A.C.W | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 33 | 1,099 | 725 | -99.51313 | 15.603 | 298.15 | 1.33 | 10.33 | -3.08 |
Mew.MeW.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 84 | 44 | 3,969 | 1,406 | -128.30927 | 14.112 | 298.15 | 0.562 | 12.887 | -3.842 |
MeG.I.Mei.MeG | CC[C@@H](C)[C@@H]1C(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 61 | 27 | 3,051 | 80 | -86.13793 | 24.697 | 298.15 | 0.298 | 14.292 | -4.261 |
Y.MeL.G.F | CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 70 | 36 | 3,455 | 933 | -107.3221 | 11.977 | 298.15 | 0.675 | 13.851 | -4.13 |
P.W.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 32 | 781 | 506 | -95.98971 | 9.148 | 298.15 | 0.933 | 10.06 | -2.999 |
i.L.MeI.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 31 | 4,711 | 665 | -99.70552 | 30.595 | 298.15 | 0.542 | 14.154 | -4.22 |
I.W.V.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 41 | 4,868 | 1,834 | -120.49125 | 18.241 | 298.15 | 0.498 | 13.961 | -4.162 |
V.Mev.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 78 | 37 | 3,880 | 1,077 | -111.93918 | 16.765 | 298.15 | 0.41 | 14.18 | -4.228 |
N.I.MeN.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 73 | 37 | 2,381 | 628 | -114.01323 | 61.315 | 298.15 | 0.371 | 11.396 | -3.398 |
V.G.C.Mef | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 57 | 29 | 1,454 | 272 | -88.44058 | 22.064 | 298.15 | 0.503 | 12.2 | -3.637 |
N.y.Y.a | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 37 | 1,577 | 522 | -111.57057 | 8.941 | 298.15 | 0.956 | 12.366 | -3.687 |
Met.c.W.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 69 | 36 | 3,396 | 1,307 | -110.6461 | 18.333 | 298.15 | 0.916 | 13.19 | -3.933 |
Y.N.I.MeA | 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)N(C)C1=O | 4 | 67 | 34 | 3,147 | 1,148 | -105.26518 | 54.308 | 298.15 | 0.538 | 11.841 | -3.53 |
I.MeC.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C1=O | 4 | 74 | 38 | 6,055 | 3,736 | -115.34261 | 12.712 | 298.15 | 1.221 | 13.566 | -4.045 |
Q.Q.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 57 | 29 | 458 | 154 | -92.80182 | 55.525 | 298.15 | 0.568 | 7.434 | -2.216 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 1,724 | 1,098 | -118.09952 | 27.114 | 298.15 | 0.749 | 10.611 | -3.164 |
I.T.S.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 2,181 | 307 | -94.26908 | 37.962 | 298.15 | 0.336 | 12.038 | -3.589 |
V.T.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 27 | 940 | 75 | -87.04331 | 65.759 | 298.15 | 0.339 | 11.58 | -3.453 |
P.A.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 54 | 26 | 1,646 | 357 | -82.04481 | 19.699 | 298.15 | 0.787 | 11.811 | -3.522 |
C.F.MeS.Y | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO | 4 | 66 | 36 | 1,892 | 974 | -108.29916 | 4.95 | 298.15 | 0.731 | 12.285 | -3.663 |
Met.A.L.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 3,425 | 598 | -98.76055 | 23.089 | 298.15 | 0.659 | 14.437 | -4.304 |
A.V.G.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 44 | 22 | 319 | 42 | -71.20395 | 81.555 | 298.15 | 0.318 | 8.017 | -2.39 |
Q.F.G.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 51 | 28 | 341 | 243 | -85.35188 | 23.597 | 298.15 | 1.061 | 7.802 | -2.326 |
Mev.I.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 32 | 6,194 | 1,240 | -101.97455 | 21.164 | 298.15 | 0.431 | 14.278 | -4.257 |
P.G.A.Y | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 28 | 212 | 66 | -85.09463 | 34.13 | 298.15 | 0.771 | 8.277 | -2.468 |
W.G.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 33 | 510 | 508 | -100.32759 | 20.104 | 298.15 | 0.992 | 6.512 | -1.942 |
P.Met.Met.C | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 59 | 29 | 2,358 | 484 | -93.34606 | 9.529 | 298.15 | 0.88 | 12.378 | -3.691 |
T.MeQ.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 77 | 38 | 4,081 | 1,205 | -118.82682 | 9.087 | 298.15 | 0.582 | 13.265 | -3.955 |
MeC.y.f.MeG | CN1CC(=O)N(C)[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C1=O | 4 | 65 | 35 | 2,548 | 667 | -104.23719 | 8.579 | 298.15 | 0.732 | 13.875 | -4.137 |
G.I.Mel.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 64 | 28 | 3,180 | 373 | -89.30856 | 23.199 | 298.15 | 0.427 | 13.438 | -4.007 |
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