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.Y.Q.y.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 53 | 1,665 | 1,395 | -157.43938 | 6.007 | 298.15 | 0.798 | 11.01 | -3.283 |
Meq.I.F.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 42 | 1,124 | 170 | -130.03106 | 37.073 | 298.15 | 0.341 | 11.866 | -3.538 |
W.Q.N.W.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 100 | 57 | 942 | 775 | -166.70373 | 8.976 | 298.15 | 1.213 | 10.231 | -3.05 |
Y.Y.Q.G.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 86 | 48 | 1,643 | 1,204 | -142.46247 | 21.738 | 298.15 | 0.813 | 10.483 | -3.126 |
MeG.T.q.l.Mev | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 79 | 37 | 2,255 | 330 | -119.04398 | 62.742 | 298.15 | 0.359 | 12.36 | -3.685 |
W.C.Q.C.MeA | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 76 | 41 | 982 | 481 | -125.1036 | 69.733 | 298.15 | 0.592 | 7.066 | -2.107 |
Mew.Mew.Y.P.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 100 | 55 | 3,727 | 1,715 | -159.92962 | 4.002 | 298.15 | 0.904 | 13.785 | -4.11 |
A.G.Y.T.G | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 59 | 32 | 1,237 | 551 | -99.84092 | 8.516 | 298.15 | 0.641 | 11.98 | -3.572 |
C.N.G.T.N | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 60 | 33 | 320 | 222 | -106.61669 | 28.426 | 298.15 | 0.734 | 7.142 | -2.129 |
Mef.P.S.MeQ.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 5 | 85 | 44 | 1,495 | 764 | -136.25123 | 39.613 | 298.15 | 0.548 | 9.184 | -2.738 |
F.T.V.F.Y | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 48 | 2,104 | 911 | -142.29005 | 20.377 | 298.15 | 0.585 | 12.394 | -3.695 |
MeT.G.A.A.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 66 | 31 | 2,668 | 436 | -99.87695 | 38.29 | 298.15 | 0.4 | 13.104 | -3.907 |
MeC.T.s.MeC.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 75 | 36 | 2,654 | 862 | -116.76627 | 16.531 | 298.15 | 0.451 | 12.507 | -3.729 |
C.P.f.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 3,082 | 1,852 | -125.76782 | 11.406 | 298.15 | 0.823 | 12.002 | -3.578 |
V.MeW.G.V.T | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 40 | 1,768 | 339 | -122.51458 | 33.034 | 298.15 | 0.313 | 12.769 | -3.807 |
T.I.G.I.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 66 | 31 | 2,942 | 1,093 | -99.87442 | 30.997 | 298.15 | 0.622 | 11.829 | -3.527 |
L.P.MeI.Mev.a | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 84 | 37 | 5,148 | 600 | -116.96511 | 32.427 | 298.15 | 0.392 | 14.071 | -4.195 |
L.I.S.W.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 84 | 42 | 1,727 | 886 | -129.73667 | 27.561 | 298.15 | 0.433 | 11.385 | -3.394 |
Mew.F.Q.S.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 89 | 48 | 2,462 | 1,861 | -142.87998 | 12.506 | 298.15 | 0.973 | 10.951 | -3.265 |
W.P.Mew.F.F | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 105 | 58 | 2,112 | 1,249 | -163.51007 | 9.361 | 298.15 | 0.717 | 12.045 | -3.591 |
MeI.A.S.T.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 77 | 38 | 2,154 | 299 | -118.83276 | 41.379 | 298.15 | 0.25 | 11.334 | -3.379 |
Q.P.S.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 43 | 907 | 456 | -131.16376 | 24.805 | 298.15 | 0.686 | 9.432 | -2.812 |
Mei.A.N.T.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 81 | 41 | 5,581 | 1,952 | -128.50778 | 10.15 | 298.15 | 0.796 | 13.68 | -4.079 |
MeN.P.N.G.S | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CC(N)=O | 5 | 63 | 34 | 359 | 188 | -108.68978 | 31.753 | 298.15 | 0.835 | 7.26 | -2.165 |
I.L.W.Mev.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 104 | 50 | 5,431 | 1,351 | -149.16358 | 49.918 | 298.15 | 0.325 | 15.064 | -4.491 |
Q.Y.G.V.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 38 | 860 | 453 | -119.00718 | 40.643 | 298.15 | 0.369 | 8.267 | -2.465 |
q.W.I.MeY.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 95 | 50 | 3,892 | 2,292 | -151.13689 | 15.002 | 298.15 | 0.651 | 12.701 | -3.787 |
Y.N.c.MeA.G | C[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N1C | 5 | 66 | 36 | 2,001 | 949 | -111.85267 | 14.522 | 298.15 | 0.626 | 11.672 | -3.48 |
N.T.Y.MeL.T | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 85 | 43 | 4,127 | 1,738 | -135.7436 | 12.136 | 298.15 | 0.591 | 13.339 | -3.977 |
I.P.F.P.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 37 | 1,095 | 216 | -111.84672 | 14.819 | 298.15 | 0.749 | 12.042 | -3.59 |
S.C.f.Meq.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 40 | 1,866 | 1,090 | -125.4074 | 29.166 | 298.15 | 0.559 | 10.25 | -3.056 |
I.C.MeC.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 5 | 69 | 34 | 2,284 | 564 | -108.52516 | 22.167 | 298.15 | 0.731 | 11.393 | -3.397 |
S.N.Y.A.W | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 45 | 1,561 | 1,074 | -135.30267 | 13.316 | 298.15 | 1.035 | 11.034 | -3.29 |
V.Mew.W.T.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 95 | 50 | 840 | 239 | -147.30544 | 43.967 | 298.15 | 0.218 | 10.8 | -3.22 |
S.C.G.L.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 55 | 28 | 2,117 | 1,292 | -90.44933 | 7.847 | 298.15 | 0.806 | 11.887 | -3.544 |
I.W.T.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 43 | 3,916 | 1,479 | -132.01301 | 42.507 | 298.15 | 0.556 | 12.823 | -3.823 |
V.MeA.V.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 71 | 32 | 2,570 | 287 | -102.14942 | 28.871 | 298.15 | 0.385 | 13.58 | -4.049 |
Q.MeA.Q.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 39 | 600 | 114 | -124.81103 | 68.291 | 298.15 | 0.173 | 10.068 | -3.002 |
T.V.L.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 36 | 5,961 | 2,330 | -115.79335 | 1.358 | 298.15 | 0.855 | 14.949 | -4.457 |
V.V.G.V.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 33 | 4,123 | 1,246 | -105.31492 | 19.116 | 298.15 | 0.599 | 13.584 | -4.05 |
P.A.MeG.G.Mec | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)CNC(=O)CN(C)C1=O | 5 | 55 | 28 | 1,494 | 325 | -88.54698 | 10.343 | 298.15 | 0.613 | 12.186 | -3.633 |
A.MeL.P.G.V | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 69 | 32 | 2,567 | 430 | -101.1318 | 26.566 | 298.15 | 0.415 | 12.449 | -3.712 |
Mey.W.Mev.F.T | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 101 | 53 | 1,687 | 678 | -156.37033 | 53.893 | 298.15 | 0.338 | 12.091 | -3.605 |
Q.Q.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](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 42 | 3,726 | 1,075 | -134.14087 | 91.711 | 298.15 | 0.071 | 14.455 | -4.31 |
Meq.Q.G.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 71 | 37 | 207 | 81 | -118.4729 | 60.931 | 298.15 | 0.477 | 6.949 | -2.072 |
MeT.p.I.MeN.c | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 78 | 38 | 3,120 | 951 | -121.28143 | 25.11 | 298.15 | 0.517 | 12.571 | -3.748 |
C.I.N.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 34 | 2,889 | 1,404 | -108.71776 | 15.027 | 298.15 | 0.665 | 12.864 | -3.835 |
MeW.Men.Met.n.W | C[C@H](O)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 99 | 54 | 3,135 | 1,418 | -161.2994 | 33.18 | 298.15 | 0.591 | 12.265 | -3.657 |
MeI.Mef.L.MeT.G | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 5 | 88 | 41 | 5,248 | 988 | -127.43282 | 32.804 | 298.15 | 0.358 | 14.438 | -4.305 |
Meq.Meq.W.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 97 | 49 | 1,759 | 285 | -151.34454 | 40.478 | 298.15 | 0.403 | 12.333 | -3.677 |
Mel.G.W.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 86 | 42 | 4,132 | 2,140 | -128.84219 | 33.984 | 298.15 | 0.478 | 13.008 | -3.878 |
MeS.W.S.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 42 | 1,909 | 615 | -129.74136 | 52.626 | 298.15 | 0.315 | 11.886 | -3.544 |
L.V.N.P.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 38 | 1,629 | 489 | -120.46558 | 26.07 | 298.15 | 0.377 | 11.105 | -3.311 |
F.T.W.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 91 | 47 | 1,196 | 393 | -139.56294 | 26.059 | 298.15 | 0.559 | 11.66 | -3.476 |
MeV.G.Q.Y.F | CC(C)[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 84 | 44 | 1,737 | 843 | -132.99446 | 45.152 | 298.15 | 0.422 | 10.459 | -3.118 |
L.F.s.T.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 40 | 3,345 | 1,910 | -125.16624 | 20.028 | 298.15 | 0.504 | 13.343 | -3.978 |
T.n.G.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 62 | 33 | 275 | 82 | -106.54256 | 47.287 | 298.15 | 0.339 | 6.988 | -2.083 |
W.S.n.n.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 43 | 800 | 603 | -133.2358 | 15.437 | 298.15 | 0.776 | 8.493 | -2.532 |
C.A.I.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 68 | 35 | 3,201 | 1,879 | -108.5211 | 10.007 | 298.15 | 0.881 | 13.031 | -3.885 |
T.Q.F.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 42 | 1,130 | 247 | -131.66916 | 61.061 | 298.15 | 0.386 | 12.252 | -3.653 |
MeF.A.Mec.MeY.P | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 85 | 44 | 3,650 | 539 | -131.89936 | 55.369 | 298.15 | 0.477 | 12.564 | -3.746 |
a.A.N.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 69 | 33 | 2,117 | 374 | -105.48048 | 47.133 | 298.15 | 0.375 | 10.637 | -3.171 |
C.V.Y.N.MeG | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 38 | 1,436 | 586 | -118.19034 | 23.707 | 298.15 | 0.564 | 11.631 | -3.468 |
W.T.P.MeQ.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 45 | 1,682 | 834 | -137.496 | 61.412 | 298.15 | 0.303 | 10.145 | -3.025 |
W.N.Mey.MeF.P | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 99 | 54 | 2,024 | 821 | -157.78458 | 31.493 | 298.15 | 0.696 | 10.214 | -3.045 |
MeV.I.I.I.V | 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(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 92 | 39 | 10,419 | 2,203 | -124.3105 | 24.904 | 298.15 | 0.63 | 15.505 | -4.623 |
T.P.L.G.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 68 | 33 | 421 | 52 | -104.19602 | 25.629 | 298.15 | 0.361 | 10.386 | -3.097 |
l.Mew.S.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 100 | 50 | 2,612 | 1,184 | -150.97246 | 65.171 | 298.15 | 0.274 | 12.763 | -3.805 |
C.I.T.Q.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 37 | 1,465 | 634 | -120.02336 | 38.604 | 298.15 | 0.479 | 11.142 | -3.322 |
l.l.Y.Mew.l | CC(C)C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 105 | 51 | 6,001 | 3,053 | -153.24834 | 29.525 | 298.15 | 0.492 | 13.333 | -3.975 |
Mev.MeG.F.P.S | CC(C)[C@@H]1C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 5 | 74 | 37 | 1,871 | 179 | -113.75855 | 33.373 | 298.15 | 0.566 | 12.845 | -3.83 |
T.P.T.N.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 36 | 83 | 13 | -114.76225 | 98.586 | 298.15 | 0.048 | 4.554 | -1.358 |
W.F.MeN.Q.S | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 89 | 49 | 1,420 | 891 | -147.22279 | 12.91 | 298.15 | 0.718 | 10.032 | -2.991 |
Y.N.S.MeA.MeA | C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 72 | 38 | 3,232 | 821 | -119.00033 | 32.03 | 298.15 | 0.513 | 12.823 | -3.823 |
Mew.P.Q.Mew.W | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 109 | 60 | 3,955 | 2,480 | -172.36338 | 8.302 | 298.15 | 0.895 | 12.303 | -3.668 |
S.MeS.V.c.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CS)C(=O)N1C | 5 | 74 | 35 | 5,759 | 1,976 | -113.52099 | 6.631 | 298.15 | 0.573 | 14.371 | -4.285 |
G.G.L.S.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 34 | 1,527 | 944 | -106.17118 | 3.442 | 298.15 | 0.55 | 11.733 | -3.498 |
Mec.P.P.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 38 | 2,606 | 1,299 | -119.36815 | 22.278 | 298.15 | 0.412 | 10.739 | -3.202 |
Y.I.MeL.MeL.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 97 | 44 | 7,426 | 848 | -136.93815 | 15.783 | 298.15 | 0.522 | 14.571 | -4.344 |
P.S.MeF.MeL.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 92 | 43 | 4,596 | 827 | -132.74178 | 39.829 | 298.15 | 0.443 | 13.08 | -3.9 |
G.I.S.C.C | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 59 | 30 | 1,341 | 859 | -96.86525 | 25.78 | 298.15 | 0.744 | 9.55 | -2.847 |
Mew.T.T.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 44 | 2,622 | 1,039 | -137.14148 | 25.374 | 298.15 | 0.496 | 11.654 | -3.475 |
A.A.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 69 | 32 | 1,629 | 183 | -101.13664 | 42.702 | 298.15 | 0.578 | 12.576 | -3.75 |
S.Q.I.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 68 | 34 | 1,350 | 809 | -108.52751 | 19.103 | 298.15 | 0.693 | 9.973 | -2.974 |
C.A.P.S.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 57 | 30 | 754 | 457 | -96.67357 | 16.724 | 298.15 | 0.847 | 8.574 | -2.556 |
T.MeA.P.MeV.Mev | CC(C)[C@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 79 | 36 | 2,084 | 79 | -114.70232 | 66.233 | 298.15 | 0.288 | 13.101 | -3.906 |
Mew.V.Mes.F.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 96 | 48 | 6,747 | 2,389 | -143.73134 | 23.583 | 298.15 | 0.558 | 13.836 | -4.125 |
T.L.A.S.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 70 | 33 | 2,826 | 862 | -107.11177 | 18.578 | 298.15 | 0.594 | 13.269 | -3.956 |
W.S.C.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 66 | 36 | 2,344 | 1,455 | -109.91952 | 14.368 | 298.15 | 0.88 | 10.936 | -3.261 |
p.Y.S.V.N | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 40 | 1,942 | 1,084 | -124.33327 | 16.546 | 298.15 | 1.004 | 11.512 | -3.432 |
MeL.F.Mes.L.MeV | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 94 | 43 | 8,661 | 1,887 | -133.76095 | 19.648 | 298.15 | 0.424 | 14.773 | -4.405 |
MeF.P.MeI.S.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 84 | 42 | 2,357 | 447 | -129.74252 | 47.617 | 298.15 | 0.442 | 12.261 | -3.656 |
A.G.A.W.F | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 39 | 1,057 | 480 | -114.33187 | 46.812 | 298.15 | 0.798 | 10.023 | -2.988 |
N.MeV.C.t.F | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 78 | 40 | 2,272 | 884 | -124.5133 | 54.043 | 298.15 | 0.618 | 10.806 | -3.222 |
F.F.C.A.W | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 47 | 2,916 | 2,078 | -135.6313 | 6.592 | 298.15 | 0.848 | 12.606 | -3.758 |
I.N.I.C.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 37 | 1,466 | 551 | -119.12159 | 52.795 | 298.15 | 0.381 | 10.897 | -3.249 |
P.W.P.y.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H]1Cc1ccc(O)cc1 | 5 | 94 | 52 | 1,824 | 1,167 | -151.19113 | 6.708 | 298.15 | 1.283 | 12.83 | -3.825 |
c.Met.s.A.Mef | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 72 | 37 | 3,257 | 823 | -115.74497 | 40.127 | 298.15 | 0.629 | 12.018 | -3.583 |
L.A.Men.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 2,490 | 866 | -115.87312 | 34.248 | 298.15 | 0.392 | 12.662 | -3.775 |
F.MeN.Men.MeN.W | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 5 | 95 | 52 | 3,158 | 1,247 | -155.98613 | 24.371 | 298.15 | 0.559 | 12.279 | -3.661 |
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