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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeQ.G.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)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 84 | 43 | 5,322 | 2,547 | -131.34758 | 23.312 | 298.15 | 0.601 | 13.035 | -3.886 |
c.MeC.F.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 2,710 | 1,675 | -126.85888 | 24.097 | 298.15 | 0.685 | 10.629 | -3.169 |
W.Q.L.A.MeY | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 94 | 49 | 2,981 | 1,502 | -147.07584 | 32.911 | 298.15 | 0.603 | 11.918 | -3.553 |
Y.Y.Y.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 49 | 1,754 | 1,032 | -147.35585 | 8.792 | 298.15 | 0.962 | 12.181 | -3.632 |
Met.A.Q.V.a | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](C)NC1=O | 5 | 70 | 34 | 2,597 | 449 | -109.54489 | 32.001 | 298.15 | 0.73 | 12.594 | -3.755 |
G.T.T.c.C | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 57 | 30 | 2,008 | 1,164 | -97.77017 | 2.304 | 298.15 | 0.956 | 10.698 | -3.19 |
Y.P.P.A.W | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 45 | 1,398 | 759 | -132.2292 | 11.476 | 298.15 | 0.935 | 10.989 | -3.276 |
a.y.V.MeF.P | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 84 | 43 | 3,501 | 1,062 | -128.65604 | 32.825 | 298.15 | 0.45 | 11.813 | -3.522 |
I.Mes.C.S.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 75 | 37 | 1,911 | 839 | -120.01105 | 23.424 | 298.15 | 0.638 | 11.494 | -3.427 |
G.I.A.MeY.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 71 | 36 | 3,052 | 1,124 | -112.50505 | 30.682 | 298.15 | 0.506 | 12.141 | -3.62 |
F.F.S.A.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 41 | 673 | 333 | -123.4836 | 45.228 | 298.15 | 0.677 | 8.775 | -2.616 |
Y.W.L.Q.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 101 | 54 | 2,295 | 1,059 | -158.79475 | 18.378 | 298.15 | 0.866 | 12.405 | -3.698 |
W.T.F.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 81 | 43 | 3,079 | 1,559 | -127.89851 | 25.738 | 298.15 | 0.749 | 12.317 | -3.672 |
P.I.A.T.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 68 | 33 | 1,215 | 326 | -105.28121 | 30.306 | 298.15 | 0.396 | 11.421 | -3.405 |
f.MeG.t.Q.y | C[C@H](O)[C@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 44 | 1,877 | 1,161 | -133.89796 | 37.631 | 298.15 | 0.864 | 10.685 | -3.186 |
G.P.V.Y.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 39 | 427 | 160 | -120.27105 | 30.915 | 298.15 | 0.565 | 8.986 | -2.679 |
S.W.N.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 45 | 690 | 343 | -138.67114 | 32.648 | 298.15 | 0.598 | 8.594 | -2.562 |
V.t.Q.MeL.Mef | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 92 | 44 | 3,389 | 709 | -137.1057 | 44.803 | 298.15 | 0.348 | 13.436 | -4.006 |
I.P.T.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 35 | 1,806 | 600 | -113.33123 | 19.327 | 298.15 | 0.539 | 11.689 | -3.485 |
G.s.Y.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)CNC1=O | 5 | 67 | 37 | 653 | 521 | -115.9199 | 18.797 | 298.15 | 0.882 | 7.655 | -2.282 |
G.Mec.P.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)CNC1=O | 5 | 70 | 37 | 1,631 | 658 | -114.75047 | 9.402 | 298.15 | 0.69 | 11.585 | -3.454 |
Q.P.A.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C | 5 | 74 | 36 | 1,441 | 555 | -114.0465 | 34.653 | 298.15 | 0.386 | 11.083 | -3.305 |
y.I.G.y.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 89 | 48 | 3,191 | 2,179 | -143.20888 | 7.258 | 298.15 | 0.908 | 13.877 | -4.137 |
MeQ.N.l.V.Men | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 42 | 2,290 | 674 | -134.30296 | 63.553 | 298.15 | 0.206 | 12.538 | -3.738 |
Y.MeT.Mew.s.V | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 48 | 3,660 | 1,378 | -145.54002 | 16.467 | 298.15 | 0.555 | 14.185 | -4.229 |
F.q.G.G.MeN | CN1C(=O)CNC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 5 | 68 | 37 | 655 | 300 | -114.19213 | 43.495 | 298.15 | 0.632 | 7.33 | -2.185 |
F.N.G.Y.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 83 | 47 | 1,544 | 1,061 | -139.29354 | 6.774 | 298.15 | 0.969 | 10.778 | -3.213 |
L.F.w.w.p | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 101 | 54 | 1,325 | 588 | -154.95936 | 21.497 | 298.15 | 0.768 | 11.365 | -3.388 |
F.N.S.N.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 45 | 922 | 687 | -137.22269 | 13.399 | 298.15 | 0.752 | 9.267 | -2.763 |
Q.I.V.S.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 39 | 610 | 151 | -125.54054 | 81.278 | 298.15 | 0.137 | 9.598 | -2.862 |
P.Meq.Q.Y.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 5 | 86 | 45 | 815 | 444 | -138.42047 | 21.113 | 298.15 | 0.379 | 7.92 | -2.361 |
L.G.MeG.L.Met | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)CN(C)C(=O)CNC1=O | 5 | 72 | 33 | 6,169 | 2,533 | -106.20996 | 22.09 | 298.15 | 0.644 | 14.378 | -4.287 |
F.P.L.C.Mes | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 5 | 78 | 39 | 3,832 | 1,621 | -120.16666 | 25.197 | 298.15 | 0.936 | 13.1 | -3.906 |
W.P.G.MeW.P | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 86 | 47 | 1,314 | 907 | -135.88937 | 4.403 | 298.15 | 1.054 | 11.922 | -3.554 |
P.T.MeQ.Mef.N | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 85 | 44 | 1,294 | 259 | -136.2563 | 24.793 | 298.15 | 0.349 | 11.499 | -3.428 |
MeL.T.MeF.P.F | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 93 | 46 | 6,097 | 1,441 | -138.14241 | 8.731 | 298.15 | 0.639 | 14.701 | -4.383 |
s.s.S.C.P | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1CO | 5 | 58 | 31 | 445 | 438 | -100.73637 | 19.428 | 298.15 | 0.963 | 6.483 | -1.933 |
P.P.C.S.MeW | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 77 | 41 | 1,354 | 883 | -123.72964 | 8.501 | 298.15 | 0.959 | 10.293 | -3.069 |
S.G.L.L.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 66 | 31 | 4,328 | 1,639 | -99.87408 | 10.541 | 298.15 | 0.848 | 13.783 | -4.11 |
N.A.T.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 40 | 1,753 | 708 | -125.34459 | 47.132 | 298.15 | 0.54 | 10.679 | -3.184 |
Meq.MeN.f.T.s | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 82 | 43 | 1,909 | 783 | -134.99355 | 58.348 | 298.15 | 0.527 | 10.257 | -3.058 |
C.T.F.W.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 44 | 2,277 | 1,177 | -131.14716 | 17.231 | 298.15 | 0.828 | 12.006 | -3.58 |
G.MeV.MeW.S.P | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 5 | 78 | 40 | 2,349 | 531 | -121.49436 | 14.21 | 298.15 | 0.587 | 12.067 | -3.598 |
A.Q.Q.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 39 | 555 | 274 | -124.80495 | 68.19 | 298.15 | 0.314 | 8.36 | -2.493 |
S.Y.A.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 68 | 35 | 1,260 | 495 | -109.34464 | 44.55 | 298.15 | 0.272 | 10.55 | -3.146 |
MeN.MeC.N.w.MeQ | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CCC(N)=O | 5 | 89 | 48 | 2,296 | 1,104 | -147.51022 | 23.19 | 298.15 | 0.598 | 11.376 | -3.392 |
Y.S.V.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 42 | 4,543 | 1,340 | -131.51025 | 22.527 | 298.15 | 0.385 | 13.71 | -4.088 |
Mes.MeG.V.F.Mes | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 37 | 1,180 | 128 | -115.66305 | 53.033 | 298.15 | 0.184 | 11.556 | -3.445 |
C.S.G.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 62 | 31 | 1,133 | 693 | -98.94458 | 14.746 | 298.15 | 0.612 | 10.219 | -3.047 |
MeG.G.N.n.p | CN1CC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@@H]2C1=O | 5 | 59 | 32 | 307 | 157 | -101.45906 | 26.675 | 298.15 | 0.721 | 7.226 | -2.155 |
L.V.Mef.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 42 | 6,486 | 1,775 | -129.70564 | 85.529 | 298.15 | 0.114 | 14.933 | -4.452 |
L.f.Mef.MeF.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 108 | 55 | 7,393 | 1,116 | -158.53549 | 12.374 | 298.15 | 0.723 | 15.957 | -4.758 |
V.Y.Men.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 43 | 3,393 | 1,068 | -132.93341 | 27.592 | 298.15 | 0.626 | 12.915 | -3.85 |
L.G.S.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 62 | 31 | 749 | 306 | -101.67227 | 38.355 | 298.15 | 0.447 | 9.538 | -2.844 |
s.C.A.S.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 50 | 27 | 917 | 644 | -88.18204 | 24.181 | 298.15 | 0.887 | 7.97 | -2.376 |
N.F.N.S.MeS | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CO | 5 | 73 | 40 | 374 | 146 | -125.48807 | 43.624 | 298.15 | 0.695 | 7.537 | -2.247 |
T.Mew.L.A.F | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 90 | 46 | 3,032 | 1,386 | -137.40108 | 39.184 | 298.15 | 0.589 | 12.746 | -3.8 |
MeI.MeN.MeT.C.S | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 78 | 38 | 2,357 | 518 | -123.17622 | 29.873 | 298.15 | 0.432 | 12.444 | -3.71 |
MeV.N.MeS.Mel.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 5 | 91 | 41 | 5,229 | 604 | -131.70332 | 42.021 | 298.15 | 0.391 | 13.94 | -4.156 |
Y.t.W.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 48 | 2,553 | 1,369 | -143.6336 | 17.919 | 298.15 | 0.752 | 12.247 | -3.652 |
A.p.A.N.Q | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 34 | 890 | 344 | -107.80119 | 32.948 | 298.15 | 0.569 | 8.477 | -2.528 |
V.V.N.F.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 38 | 2,137 | 493 | -117.20014 | 32.221 | 298.15 | 1.006 | 11.93 | -3.557 |
W.L.P.G.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 39 | 1,322 | 806 | -117.5133 | 33.218 | 298.15 | 0.908 | 9.595 | -2.861 |
n.P.L.G.n | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O | 5 | 68 | 35 | 508 | 148 | -110.96646 | 17.075 | 298.15 | 0.341 | 9.02 | -2.689 |
P.F.S.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 1,230 | 340 | -126.58659 | 29.647 | 298.15 | 0.673 | 10.412 | -3.104 |
V.Y.T.C.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 41 | 1,865 | 1,012 | -128.58912 | 55.184 | 298.15 | 0.536 | 10.28 | -3.065 |
I.S.F.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 37 | 1,019 | 197 | -113.75815 | 20.146 | 298.15 | 0.499 | 11.4 | -3.399 |
L.A.C.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 5,140 | 3,130 | -115.05569 | 28.467 | 298.15 | 0.663 | 12.914 | -3.85 |
F.G.C.C.P | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)N1 | 5 | 63 | 34 | 907 | 701 | -103.51175 | 9.428 | 298.15 | 0.799 | 8.749 | -2.608 |
L.A.Y.A.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 70 | 35 | 2,904 | 1,160 | -108.44598 | 11.983 | 298.15 | 0.597 | 13.385 | -3.991 |
T.W.L.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 93 | 45 | 3,480 | 1,401 | -139.24535 | 53.698 | 298.15 | 0.378 | 13.105 | -3.907 |
F.C.P.C.P | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccccc1 | 5 | 70 | 37 | 1,553 | 1,122 | -112.00841 | 3.655 | 298.15 | 1.092 | 11.611 | -3.462 |
V.MeT.Men.Y.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 81 | 41 | 1,592 | 242 | -128.51462 | 40.568 | 298.15 | 0.323 | 12.689 | -3.783 |
MeG.Mes.L.S.Mel | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)CN(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 76 | 35 | 5,355 | 1,568 | -113.43893 | 23.35 | 298.15 | 0.611 | 13.634 | -4.065 |
Q.F.Q.A.G | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 71 | 38 | 186 | 102 | -117.36365 | 52.47 | 298.15 | 0.36 | 6.046 | -1.803 |
V.V.V.S.MeS | CC(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](CO)NC1=O | 5 | 73 | 34 | 916 | 58 | -110.28125 | 79.216 | 298.15 | 0.225 | 11.731 | -3.498 |
P.Q.L.F.Y | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 47 | 2,620 | 1,657 | -141.4889 | 12.312 | 298.15 | 0.808 | 12.713 | -3.79 |
C.Y.V.T.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 38 | 2,002 | 692 | -119.82409 | 15.278 | 298.15 | 0.764 | 11.532 | -3.438 |
V.C.Q.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 36 | 1,983 | 1,046 | -115.95269 | 44.376 | 298.15 | 0.546 | 11.292 | -3.367 |
W.T.P.Q.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 46 | 251 | 167 | -140.82878 | 11.828 | 298.15 | 0.585 | 8.382 | -2.499 |
F.W.P.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 88 | 46 | 3,025 | 1,611 | -135.56628 | 10.544 | 298.15 | 0.928 | 12.821 | -3.823 |
C.I.Y.s.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 37 | 3,616 | 1,888 | -115.75359 | 8.341 | 298.15 | 0.777 | 13.161 | -3.924 |
Q.P.I.Q.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 40 | 771 | 183 | -126.80282 | 71.484 | 298.15 | 0.336 | 10.52 | -3.137 |
w.n.MeS.MeC.MeT | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 83 | 44 | 1,913 | 646 | -136.31104 | 57.247 | 298.15 | 0.376 | 10.092 | -3.009 |
W.Mes.I.y.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 49 | 6,533 | 3,739 | -147.80591 | 7.997 | 298.15 | 0.712 | 13.71 | -4.088 |
s.L.Q.w.A | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 42 | 2,693 | 1,547 | -129.00916 | 47.523 | 298.15 | 0.756 | 10.558 | -3.148 |
MeW.C.S.Q.Men | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CC(N)=O | 5 | 83 | 45 | 1,111 | 587 | -138.74249 | 10.06 | 298.15 | 0.613 | 10.979 | -3.273 |
N.MeQ.n.P.G | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 69 | 37 | 567 | 319 | -117.46095 | 21.263 | 298.15 | 0.672 | 7.512 | -2.24 |
S.N.G.T.W | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 70 | 39 | 226 | 128 | -120.40615 | 36.482 | 298.15 | 0.702 | 6.539 | -1.95 |
c.MeG.c.MeG.T | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CS)NC(=O)CN(C)C(=O)[C@@H](CS)NC1=O | 5 | 56 | 29 | 2,339 | 840 | -93.70342 | 13.129 | 298.15 | 0.674 | 11.914 | -3.552 |
N.i.F.V.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 48 | 2,500 | 1,146 | -142.9979 | 50.001 | 298.15 | 0.382 | 11.549 | -3.443 |
Mew.F.N.F.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 95 | 52 | 2,044 | 1,206 | -150.53891 | 5.465 | 298.15 | 0.66 | 12.351 | -3.683 |
C.V.Mei.MeV.Mef | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 91 | 42 | 3,098 | 269 | -129.7838 | 49.605 | 298.15 | 0.293 | 13.825 | -4.122 |
MeA.N.MeA.V.Mef | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 79 | 39 | 3,385 | 309 | -120.3656 | 50.467 | 298.15 | 0.542 | 12.217 | -3.643 |
V.N.Q.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 39 | 1,188 | 333 | -123.63564 | 52.75 | 298.15 | 0.292 | 10.977 | -3.273 |
I.A.L.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 81 | 36 | 4,671 | 1,462 | -115.71269 | 74.885 | 298.15 | 0.3 | 13.024 | -3.883 |
G.f.T.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 77 | 40 | 1,479 | 507 | -120.15653 | 56.3 | 298.15 | 0.504 | 10.926 | -3.258 |
F.S.Q.P.Mec | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 5 | 76 | 40 | 1,063 | 551 | -123.50183 | 14.289 | 298.15 | 0.908 | 10.467 | -3.121 |
C.N.F.Q.MeQ | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 5 | 82 | 44 | 1,095 | 555 | -136.60402 | 13.245 | 298.15 | 0.86 | 10.455 | -3.117 |
T.F.w.C.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 47 | 1,515 | 993 | -140.81218 | 18.876 | 298.15 | 0.87 | 9.787 | -2.918 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.