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.P.A.A.T | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 65 | 33 | 481 | 136 | -105.36837 | 60.762 | 298.15 | 0.348 | 8.701 | -2.594 |
T.F.MeS.F.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 44 | 1,379 | 619 | -133.88357 | 30.265 | 298.15 | 0.638 | 10.823 | -3.227 |
V.V.C.MeG.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 39 | 3,709 | 1,281 | -118.52589 | 17.651 | 298.15 | 0.503 | 12.244 | -3.651 |
MeL.F.T.F.MeS | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 90 | 45 | 2,949 | 646 | -136.89035 | 30.047 | 298.15 | 0.497 | 13.573 | -4.047 |
L.t.f.T.t | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 81 | 40 | 4,271 | 1,845 | -126.07251 | 33.335 | 298.15 | 0.714 | 11.794 | -3.516 |
P.L.F.F.Q | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 46 | 2,087 | 763 | -137.41137 | 11.055 | 298.15 | 0.604 | 12.867 | -3.836 |
W.N.A.T.S | 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]([C@@H](C)O)NC1=O | 5 | 73 | 40 | 432 | 181 | -123.57526 | 55.416 | 298.15 | 0.496 | 7.197 | -2.146 |
F.q.Y.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 47 | 304 | 129 | -143.56726 | 27.596 | 298.15 | 0.492 | 8.969 | -2.674 |
W.MeN.C.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 42 | 1,816 | 1,019 | -129.08395 | 25.352 | 298.15 | 0.564 | 10.753 | -3.206 |
Y.Mef.y.s.n | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 90 | 50 | 1,262 | 758 | -149.69575 | 5.651 | 298.15 | 0.814 | 10.62 | -3.166 |
Y.l.S.C.A | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 37 | 2,897 | 1,861 | -115.75479 | 13.794 | 298.15 | 0.692 | 11.933 | -3.558 |
N.F.Q.Mel.l | CC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 92 | 45 | 1,112 | 185 | -139.53606 | 66.9 | 298.15 | 0.189 | 12.497 | -3.726 |
L.G.T.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 66 | 31 | 4,243 | 1,898 | -99.87427 | 12.33 | 298.15 | 0.674 | 14.179 | -4.227 |
N.C.A.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 1,297 | 745 | -121.35354 | 30.762 | 298.15 | 0.626 | 10.667 | -3.18 |
MeI.Men.Mec.Men.c | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N1C | 5 | 81 | 40 | 4,644 | 1,075 | -127.958 | 18.622 | 298.15 | 0.458 | 13.652 | -4.07 |
Mei.Mec.A.Mei.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 5 | 79 | 36 | 5,577 | 1,291 | -115.78601 | 46.926 | 298.15 | 0.601 | 13.276 | -3.958 |
Y.Q.C.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 38 | 1,348 | 1,055 | -118.2673 | 17.245 | 298.15 | 0.849 | 9.091 | -2.711 |
C.f.f.S.MeQ | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 5 | 82 | 44 | 978 | 486 | -133.06415 | 31.071 | 298.15 | 0.652 | 9.27 | -2.764 |
I.F.Q.N.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 45 | 1,207 | 375 | -139.69343 | 18.936 | 298.15 | 0.436 | 10.509 | -3.133 |
L.V.Y.a.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 44 | 5,592 | 2,054 | -133.74794 | 10.022 | 298.15 | 0.958 | 13.822 | -4.121 |
y.G.MeF.L.t | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 84 | 43 | 5,305 | 2,714 | -130.5653 | 16.909 | 298.15 | 0.756 | 13.285 | -3.961 |
A.I.P.G.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 64 | 32 | 459 | 97 | -101.29968 | 42.853 | 298.15 | 0.328 | 9.255 | -2.759 |
F.N.S.MeT.Y | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 83 | 45 | 891 | 367 | -137.96274 | 69.043 | 298.15 | 0.593 | 8.674 | -2.586 |
A.Y.V.F.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 47 | 4,589 | 1,907 | -139.13324 | 12.331 | 298.15 | 0.946 | 14.202 | -4.234 |
MeF.n.a.P.C | C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 38 | 1,550 | 641 | -116.26857 | 20.101 | 298.15 | 0.821 | 11.033 | -3.289 |
N.L.I.C.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 37 | 1,453 | 524 | -119.12272 | 47.137 | 298.15 | 0.392 | 10.905 | -3.251 |
N.L.Mel.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 37 | 4,906 | 1,978 | -118.14086 | 24.183 | 298.15 | 0.441 | 14.357 | -4.281 |
C.Meq.Meq.MeC.MeC | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 79 | 40 | 2,560 | 913 | -128.04264 | 21.559 | 298.15 | 0.835 | 12.152 | -3.623 |
MeC.I.Men.Q.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 88 | 45 | 4,025 | 2,198 | -140.51518 | 11.916 | 298.15 | 0.717 | 12.465 | -3.716 |
Y.t.Y.F.C | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 48 | 4,049 | 3,000 | -143.27763 | 3.905 | 298.15 | 0.86 | 13.456 | -4.012 |
S.V.Mev.i.Mel | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 87 | 38 | 3,630 | 912 | -122.04082 | 53.151 | 298.15 | 0.267 | 13.928 | -4.153 |
Y.MeT.P.V.Men | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 85 | 43 | 2,760 | 623 | -133.83047 | 69.422 | 298.15 | 0.421 | 11.913 | -3.552 |
Y.Q.a.Met.Mew | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N1C | 5 | 92 | 49 | 5,733 | 2,461 | -147.97157 | 23.561 | 298.15 | 0.534 | 13.901 | -4.145 |
T.A.C.I.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 68 | 33 | 2,424 | 1,077 | -107.19276 | 22.345 | 298.15 | 0.55 | 11.287 | -3.365 |
Q.I.S.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 42 | 1,728 | 714 | -130.92337 | 8.255 | 298.15 | 0.555 | 12.529 | -3.736 |
q.T.Y.A.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 44 | 670 | 279 | -133.90387 | 41.639 | 298.15 | 0.491 | 10.004 | -2.983 |
q.t.MeW.W.P | C[C@H](O)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 96 | 52 | 908 | 385 | -153.79669 | 23.693 | 298.15 | 0.809 | 9.936 | -2.962 |
G.MeY.l.S.C | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 37 | 1,583 | 1,046 | -115.75237 | 27.749 | 298.15 | 0.655 | 10.483 | -3.125 |
Mew.S.Mes.F.Mef | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CO | 5 | 95 | 51 | 1,307 | 340 | -150.01675 | 51.186 | 298.15 | 0.434 | 10.81 | -3.223 |
A.L.S.P.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 78 | 40 | 1,393 | 729 | -121.49847 | 23.001 | 298.15 | 0.688 | 11.267 | -3.359 |
T.Q.T.N.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 66 | 35 | 214 | 64 | -113.77627 | 57.412 | 298.15 | 0.236 | 6.256 | -1.865 |
Q.L.W.Y.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 2,098 | 1,439 | -140.74001 | 22.679 | 298.15 | 0.76 | 10.067 | -3.001 |
G.Met.W.Y.Y | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 5 | 90 | 50 | 2,777 | 1,166 | -147.77538 | 12.274 | 298.15 | 0.712 | 12.178 | -3.631 |
a.V.A.a.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O | 5 | 65 | 30 | 2,544 | 437 | -95.8182 | 18.47 | 298.15 | 0.4 | 13.21 | -3.939 |
p.Mel.C.MeF.G | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 77 | 38 | 3,695 | 832 | -116.10308 | 24.375 | 298.15 | 0.666 | 13.551 | -4.04 |
n.P.Q.MeC.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CS | 5 | 76 | 40 | 1,116 | 705 | -127.04213 | 15.477 | 298.15 | 0.829 | 8.67 | -2.585 |
A.I.Y.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 44 | 2,569 | 1,390 | -133.74457 | 50.945 | 298.15 | 0.664 | 10.624 | -3.167 |
Q.Y.F.MeC.q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CS | 5 | 89 | 48 | 738 | 303 | -145.91593 | 25.179 | 298.15 | 0.559 | 9.188 | -2.739 |
N.Q.Y.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 1,474 | 786 | -127.77233 | 12.329 | 298.15 | 0.723 | 11.154 | -3.325 |
C.P.L.Mes.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 69 | 34 | 971 | 405 | -109.34124 | 33.255 | 298.15 | 0.477 | 10.101 | -3.012 |
Meq.V.Q.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 82 | 39 | 2,835 | 1,250 | -124.63998 | 23.247 | 298.15 | 0.377 | 12.292 | -3.665 |
L.Q.A.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 1,949 | 1,053 | -124.52107 | 21.665 | 298.15 | 0.427 | 11.531 | -3.438 |
Mef.W.Mef.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 97 | 51 | 5,784 | 2,111 | -149.11977 | 39.104 | 298.15 | 0.602 | 12.656 | -3.773 |
MeF.MeT.N.MeC.A | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 78 | 40 | 3,453 | 669 | -124.50712 | 42.166 | 298.15 | 0.288 | 12.825 | -3.824 |
S.Mev.T.Q.a | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 71 | 35 | 1,785 | 566 | -113.61093 | 28.512 | 298.15 | 0.667 | 10.857 | -3.237 |
F.MeT.F.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 42 | 1,962 | 447 | -127.39241 | 45.049 | 298.15 | 0.513 | 12.097 | -3.607 |
Meq.C.C.MeQ.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 72 | 37 | 2,921 | 1,478 | -118.46304 | 28.718 | 298.15 | 0.713 | 11.261 | -3.358 |
V.Q.C.S.Mec | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 35 | 1,953 | 1,038 | -112.86642 | 40.373 | 298.15 | 0.525 | 9.787 | -2.918 |
T.P.T.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 37 | 672 | 108 | -118.94055 | 51.296 | 298.15 | 0.169 | 9.987 | -2.978 |
V.p.Y.S.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 83 | 44 | 1,775 | 1,081 | -133.63643 | 19.345 | 298.15 | 0.949 | 11.682 | -3.483 |
Y.MeT.W.Q.q | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 96 | 52 | 1,258 | 700 | -157.64208 | 31.044 | 298.15 | 0.456 | 9.592 | -2.86 |
I.F.A.V.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 35 | 4,138 | 1,182 | -107.53251 | 4.489 | 298.15 | 0.57 | 14.017 | -4.179 |
W.Mef.P.C.F | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 5 | 92 | 50 | 2,992 | 1,869 | -144.12652 | 13.487 | 298.15 | 1.307 | 12.933 | -3.856 |
V.W.C.A.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 39 | 1,427 | 678 | -117.51352 | 19.353 | 298.15 | 0.454 | 11.254 | -3.355 |
G.T.A.N.Y | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 36 | 1,025 | 553 | -112.67247 | 27.502 | 298.15 | 0.574 | 10.115 | -3.016 |
Met.MeN.V.V.a | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](C)NC1=O | 5 | 76 | 36 | 1,680 | 90 | -115.88446 | 72.5 | 298.15 | 0.231 | 12.471 | -3.718 |
MeY.P.P.MeI.MeL | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 96 | 45 | 10,401 | 1,008 | -138.07462 | 21.442 | 298.15 | 0.674 | 15.476 | -4.614 |
P.P.N.S.S | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 64 | 34 | 323 | 317 | -108.41921 | 13.106 | 298.15 | 0.915 | 7.106 | -2.119 |
N.I.W.w.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 53 | 1,704 | 727 | -157.24051 | 13.771 | 298.15 | 0.93 | 11.419 | -3.405 |
N.N.f.MeA.N | 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)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 75 | 41 | 402 | 132 | -127.02819 | 23.166 | 298.15 | 0.166 | 9.203 | -2.744 |
p.Met.S.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 81 | 39 | 2,625 | 952 | -125.25764 | 46.901 | 298.15 | 0.435 | 11.251 | -3.354 |
P.C.C.S.w | O=C1N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 5 | 71 | 39 | 1,654 | 1,603 | -118.49271 | 5.54 | 298.15 | 1.336 | 10.227 | -3.049 |
i.I.I.i.c | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CS)NC1=O | 5 | 87 | 38 | 10,362 | 4,471 | -121.22152 | 6.716 | 298.15 | 0.851 | 15.423 | -4.598 |
S.Mew.MeY.G.C | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 80 | 44 | 1,589 | 755 | -132.05111 | 20.32 | 298.15 | 1.016 | 10.934 | -3.26 |
L.S.C.MeS.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 41 | 1,902 | 936 | -126.65586 | 32.757 | 298.15 | 0.621 | 10.688 | -3.187 |
P.i.S.T.S | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 34 | 1,319 | 782 | -110.16091 | 26.525 | 298.15 | 0.468 | 10.432 | -3.11 |
Y.Mes.C.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 2,205 | 1,169 | -137.88837 | 28.962 | 298.15 | 0.6 | 11.007 | -3.282 |
MeA.I.y.Q.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 43 | 2,145 | 816 | -134.10768 | 39.195 | 298.15 | 0.407 | 11.183 | -3.334 |
I.Y.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)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 45 | 8,431 | 5,223 | -136.07754 | 5.714 | 298.15 | 0.996 | 14.647 | -4.367 |
L.N.S.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 38 | 3,130 | 1,237 | -123.1054 | 11.497 | 298.15 | 0.401 | 12.585 | -3.752 |
A.MeY.MeY.P.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 83 | 44 | 2,738 | 830 | -133.62403 | 8.594 | 298.15 | 0.69 | 12.928 | -3.855 |
s.f.T.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 38 | 1,976 | 779 | -120.63198 | 24.303 | 298.15 | 0.536 | 11.297 | -3.368 |
S.t.MeI.MeG.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N1C | 5 | 79 | 36 | 3,761 | 434 | -116.60737 | 26.157 | 298.15 | 0.297 | 14.074 | -4.196 |
G.L.Q.T.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 36 | 2,295 | 803 | -115.87855 | 38.084 | 298.15 | 0.395 | 12.939 | -3.858 |
Y.A.S.q.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 36 | 1,013 | 736 | -112.67039 | 18.241 | 298.15 | 0.756 | 9.111 | -2.716 |
C.N.P.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 41 | 622 | 433 | -125.93446 | 45.4 | 298.15 | 1.161 | 6.837 | -2.039 |
A.W.Y.T.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 43 | 525 | 136 | -128.81186 | 21.945 | 298.15 | 0.326 | 10.791 | -3.217 |
N.P.I.Y.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 42 | 1,709 | 762 | -130.66581 | 16.913 | 298.15 | 0.426 | 11.64 | -3.47 |
Y.Q.N.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 41 | 571 | 263 | -126.76521 | 25.431 | 298.15 | 0.513 | 7.996 | -2.384 |
P.N.V.C.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 69 | 35 | 632 | 231 | -109.87827 | 34.3 | 298.15 | 0.771 | 9.074 | -2.705 |
Meq.F.N.F.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 5 | 94 | 51 | 898 | 187 | -150.30761 | 34.523 | 298.15 | 0.434 | 9.795 | -2.92 |
P.G.V.T.W | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 39 | 1,132 | 425 | -118.33555 | 39.375 | 298.15 | 0.522 | 9.822 | -2.928 |
Mec.MeV.c.Mec.MeT | CC(C)[C@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 75 | 36 | 3,695 | 1,103 | -115.9521 | 22.12 | 298.15 | 0.618 | 13.329 | -3.974 |
s.G.Q.s.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CO)NC1=O | 5 | 65 | 33 | 657 | 282 | -107.26904 | 19.336 | 298.15 | 0.628 | 9.733 | -2.902 |
W.P.MeG.F.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 90 | 46 | 2,121 | 367 | -135.49087 | 43.303 | 298.15 | 0.536 | 12.777 | -3.81 |
I.i.MeC.c.c | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 5 | 74 | 35 | 8,915 | 6,634 | -111.88127 | 8.301 | 298.15 | 0.883 | 14.207 | -4.236 |
MeL.Men.Mec.S.c | CC(C)C[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](CS)C(=O)N1C | 5 | 75 | 37 | 2,324 | 875 | -119.1956 | 41.204 | 298.15 | 0.525 | 11.753 | -3.504 |
G.V.G.F.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 64 | 34 | 870 | 313 | -104.52946 | 34.245 | 298.15 | 0.687 | 10.059 | -2.999 |
S.A.P.V.N | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 33 | 645 | 216 | -105.36209 | 41.332 | 298.15 | 0.341 | 9.369 | -2.793 |
V.P.P.T.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 36 | 416 | 58 | -113.86609 | 68.453 | 298.15 | 0.394 | 8.546 | -2.548 |
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