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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.Y.P.T.q | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 77 | 41 | 654 | 424 | -127.57954 | 21.607 | 298.15 | 0.815 | 7.959 | -2.373 |
C.Q.N.V.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 36 | 381 | 257 | -116.116 | 43.153 | 298.15 | 0.559 | 7.908 | -2.358 |
A.S.Q.f.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 68 | 36 | 723 | 308 | -111.76513 | 53.928 | 298.15 | 0.495 | 8.624 | -2.571 |
Y.Meq.MeQ.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 44 | 2,493 | 1,098 | -137.27175 | 53.282 | 298.15 | 0.307 | 12.037 | -3.589 |
w.S.n.W.W | NC(=O)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 56 | 834 | 827 | -161.60224 | 14.668 | 298.15 | 1.298 | 8.165 | -2.435 |
G.G.G.Mei.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(=O)NCC(=O)N1C | 5 | 64 | 33 | 3,487 | 1,130 | -102.10294 | 1.465 | 298.15 | 0.61 | 13.187 | -3.932 |
V.C.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](CS)NC1=O | 5 | 69 | 35 | 557 | 99 | -111.78345 | 28.837 | 298.15 | 0.513 | 10.332 | -3.081 |
Q.MeL.T.C.Q | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 81 | 40 | 1,104 | 576 | -128.78671 | 29.717 | 298.15 | 0.655 | 10.654 | -3.177 |
P.G.V.Y.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 39 | 433 | 176 | -120.26845 | 29.519 | 298.15 | 0.299 | 9.052 | -2.699 |
G.T.G.MeF.MeF | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 5 | 74 | 39 | 830 | 152 | -116.98637 | 24.041 | 298.15 | 0.305 | 11.699 | -3.488 |
c.L.W.N.F | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 1,531 | 793 | -139.9099 | 50.296 | 298.15 | 0.762 | 9.653 | -2.878 |
L.W.I.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 93 | 47 | 9,059 | 4,803 | -140.57534 | 2.818 | 298.15 | 0.819 | 15.573 | -4.643 |
L.L.Met.Y.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 43 | 6,220 | 2,427 | -133.66834 | 28.874 | 298.15 | 0.797 | 13.117 | -3.911 |
V.n.Mel.Mey.MeN | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 93 | 46 | 3,276 | 924 | -143.5972 | 74.799 | 298.15 | 0.319 | 11.606 | -3.46 |
W.Meq.Meq.C.Q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 92 | 49 | 1,752 | 890 | -150.6808 | 15.925 | 298.15 | 0.826 | 10.782 | -3.215 |
Y.y.A.i.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 51 | 3,159 | 1,818 | -150.04706 | 13.477 | 298.15 | 0.687 | 12.887 | -3.842 |
MeC.N.I.Y.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 41 | 2,747 | 1,215 | -128.58531 | 28.004 | 298.15 | 0.736 | 11.541 | -3.441 |
Q.T.Q.A.Mes | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 72 | 37 | 804 | 160 | -120.10906 | 67.548 | 298.15 | 0.364 | 8.547 | -2.548 |
L.I.MeA.MeN.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 85 | 40 | 4,852 | 1,090 | -127.80582 | 45.271 | 298.15 | 0.336 | 13.216 | -3.94 |
C.w.F.S.F | O=C1N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccccc1 | 5 | 86 | 48 | 1,321 | 1,004 | -139.69882 | 9.254 | 298.15 | 0.865 | 10.379 | -3.095 |
MeF.S.V.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 44 | 3,631 | 1,367 | -133.73267 | 16.716 | 298.15 | 0.57 | 13.247 | -3.949 |
I.I.V.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 91 | 42 | 6,099 | 2,019 | -130.61142 | 24.729 | 298.15 | 0.637 | 14.204 | -4.235 |
MeL.Mei.N.N.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 5 | 92 | 45 | 2,949 | 868 | -139.52699 | 38.697 | 298.15 | 0.252 | 13.479 | -4.019 |
Mec.P.MeY.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 5 | 77 | 40 | 2,910 | 1,200 | -124.33026 | 11.312 | 298.15 | 0.68 | 12.734 | -3.797 |
C.i.I.Mel.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 82 | 37 | 11,448 | 7,584 | -118.13705 | 27.602 | 298.15 | 0.79 | 14.486 | -4.319 |
L.T.MeA.F.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 43 | 3,315 | 879 | -129.65952 | 27.417 | 298.15 | 0.486 | 13.343 | -3.978 |
C.I.T.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 43 | 3,684 | 1,523 | -132.08783 | 14.401 | 298.15 | 0.636 | 13.282 | -3.96 |
I.Mey.I.A.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 91 | 42 | 7,786 | 2,897 | -130.61049 | 13.968 | 298.15 | 0.861 | 15.168 | -4.522 |
Mef.T.Mev.W.T | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 94 | 48 | 2,714 | 843 | -144.63826 | 40.076 | 298.15 | 0.394 | 12.768 | -3.807 |
F.N.A.L.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 43 | 3,011 | 1,255 | -128.91917 | 22.109 | 298.15 | 0.729 | 12.611 | -3.76 |
Mes.P.A.P.Mes | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 66 | 33 | 565 | 124 | -105.08162 | 45.197 | 298.15 | 0.338 | 9.105 | -2.715 |
G.W.I.W.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 50 | 1,925 | 780 | -147.57231 | 20.126 | 298.15 | 0.466 | 11.059 | -3.297 |
Q.N.Q.V.P | CC(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]2CCCN2C1=O | 5 | 78 | 40 | 507 | 95 | -126.965 | 54.883 | 298.15 | 0.526 | 7.318 | -2.182 |
V.MeC.F.MeT.MeC | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 81 | 40 | 3,724 | 933 | -124.42584 | 32.317 | 298.15 | 0.325 | 12.398 | -3.697 |
G.t.MeW.Mei.MeW | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 97 | 50 | 5,162 | 1,143 | -148.30353 | 25.629 | 298.15 | 0.477 | 14.587 | -4.349 |
y.Mes.N.A.y | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 44 | 1,612 | 754 | -134.80463 | 13.625 | 298.15 | 0.758 | 11.877 | -3.541 |
MeC.N.MeS.N.MeF | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CO | 5 | 79 | 42 | 1,713 | 474 | -131.00009 | 31.645 | 298.15 | 0.413 | 10.668 | -3.181 |
V.I.A.I.Met | 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)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O | 5 | 81 | 36 | 4,973 | 1,361 | -115.71293 | 42.532 | 298.15 | 0.471 | 12.843 | -3.829 |
T.N.N.C.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 43 | 475 | 302 | -132.41772 | 25.916 | 298.15 | 0.706 | 7.233 | -2.156 |
Y.Y.W.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 47 | 1,871 | 1,320 | -137.37505 | 15.844 | 298.15 | 0.989 | 10.534 | -3.141 |
T.Y.P.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 43 | 1,226 | 349 | -130.46816 | 7.712 | 298.15 | 0.468 | 12.036 | -3.588 |
C.MeF.T.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 37 | 2,934 | 1,707 | -115.82181 | 44.659 | 298.15 | 0.96 | 10.561 | -3.149 |
G.W.q.p.p | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 5 | 76 | 41 | 436 | 431 | -122.92445 | 17.718 | 298.15 | 1.032 | 6.898 | -2.057 |
N.T.Meq.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 919 | 367 | -122.45607 | 80.61 | 298.15 | 0.273 | 8.987 | -2.68 |
Y.L.V.MeF.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 99 | 50 | 5,052 | 2,329 | -147.72387 | 19.766 | 298.15 | 0.664 | 14.216 | -4.238 |
C.V.Y.MeS.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 84 | 41 | 3,683 | 778 | -128.42539 | 32.628 | 298.15 | 0.611 | 14.073 | -4.196 |
L.V.T.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 39 | 4,636 | 2,049 | -125.37549 | 40.347 | 298.15 | 0.396 | 12.351 | -3.682 |
Q.t.N.Y.Q | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 45 | 884 | 466 | -141.50921 | 26.254 | 298.15 | 0.936 | 8.991 | -2.681 |
I.V.W.Y.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 103 | 53 | 5,808 | 2,972 | -155.46616 | 22.141 | 298.15 | 0.642 | 13.895 | -4.143 |
G.L.V.S.Q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 34 | 633 | 185 | -109.54327 | 76.358 | 298.15 | 0.179 | 9.864 | -2.941 |
A.Q.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](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 78 | 40 | 1,621 | 898 | -125.34205 | 26.905 | 298.15 | 0.408 | 10.595 | -3.159 |
f.S.Mel.N.T | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 81 | 41 | 2,631 | 1,229 | -128.49566 | 46.146 | 298.15 | 0.573 | 11.773 | -3.51 |
MeV.W.t.Met.Q | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 91 | 46 | 4,277 | 1,965 | -142.57554 | 50.813 | 298.15 | 0.536 | 12.267 | -3.657 |
I.P.MeA.G.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 33 | 2,493 | 274 | -105.20177 | 37.028 | 298.15 | 0.556 | 12.774 | -3.809 |
I.l.T.w.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 86 | 42 | 6,050 | 3,713 | -128.84566 | 20.702 | 298.15 | 0.701 | 13.942 | -4.157 |
I.W.i.W.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 52 | 2,231 | 1,375 | -153.90786 | 43.353 | 298.15 | 0.43 | 11.83 | -3.527 |
N.F.F.F.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 48 | 2,438 | 1,163 | -141.54255 | 29.795 | 298.15 | 0.981 | 11.197 | -3.338 |
S.S.F.MeT.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 76 | 39 | 2,358 | 552 | -123.79488 | 24.512 | 298.15 | 0.704 | 12.755 | -3.803 |
S.t.N.N.S | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 35 | 574 | 379 | -114.66687 | 30.562 | 298.15 | 0.853 | 7.397 | -2.205 |
T.C.S.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 61 | 32 | 415 | 211 | -105.00231 | 67.57 | 298.15 | 0.443 | 6.629 | -1.977 |
L.MeQ.G.MeA.MeW | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 86 | 43 | 3,398 | 1,293 | -131.26744 | 43.481 | 298.15 | 0.438 | 12.692 | -3.784 |
N.Meq.Met.Meq.W | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 95 | 50 | 3,060 | 1,493 | -154.66104 | 33.113 | 298.15 | 0.527 | 12.313 | -3.671 |
N.I.C.F.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](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 45 | 2,878 | 1,433 | -135.33177 | 42.347 | 298.15 | 0.572 | 11.748 | -3.503 |
G.S.Y.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 70 | 39 | 748 | 605 | -122.33351 | 14.73 | 298.15 | 1.15 | 9.036 | -2.694 |
Mei.V.Mei.G.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 83 | 36 | 6,366 | 1,052 | -114.81136 | 35.826 | 298.15 | 0.441 | 13.757 | -4.102 |
N.Mew.W.t.S | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 90 | 50 | 1,990 | 1,265 | -149.37046 | 6.583 | 298.15 | 0.743 | 12.259 | -3.655 |
A.S.V.C.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 59 | 30 | 2,320 | 912 | -96.86882 | 23.164 | 298.15 | 1.061 | 11.556 | -3.445 |
P.F.P.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 39 | 1,015 | 323 | -118.07592 | 8.37 | 298.15 | 0.851 | 11.341 | -3.381 |
C.Met.Q.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 45 | 4,502 | 2,786 | -138.5882 | 31.056 | 298.15 | 0.784 | 11.895 | -3.546 |
Mef.S.S.S.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 5 | 76 | 41 | 2,041 | 1,244 | -125.1096 | 11.888 | 298.15 | 0.791 | 11.453 | -3.415 |
T.n.n.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 68 | 35 | 1,035 | 481 | -112.87228 | 30.695 | 298.15 | 0.462 | 9.844 | -2.935 |
P.A.q.MeG.G | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CN(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 58 | 30 | 179 | 41 | -94.96885 | 75.489 | 298.15 | 0.195 | 5.579 | -1.663 |
Q.P.Mew.P.Q | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 89 | 47 | 1,232 | 835 | -142.08628 | 16.335 | 298.15 | 0.951 | 8.97 | -2.675 |
G.A.Y.l.V | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 36 | 3,110 | 1,337 | -111.6142 | 39.687 | 298.15 | 0.523 | 12.077 | -3.601 |
MeQ.V.I.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 93 | 41 | 3,430 | 718 | -130.81142 | 86.557 | 298.15 | 0.08 | 13.602 | -4.055 |
C.P.Mes.Men.Q | CN1C(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 5 | 73 | 38 | 1,316 | 588 | -121.43332 | 27.061 | 298.15 | 0.815 | 9.89 | -2.949 |
G.G.W.Q.Mes | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC(=O)[C@H]1CO | 5 | 69 | 38 | 239 | 132 | -116.33815 | 35.595 | 298.15 | 0.594 | 6.225 | -1.856 |
Q.I.L.Mev.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 93 | 41 | 7,289 | 2,542 | -130.81222 | 59.802 | 298.15 | 0.293 | 14.117 | -4.209 |
MeN.Q.S.MeN.C | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]1CC(N)=O | 5 | 73 | 39 | 1,651 | 749 | -125.77755 | 10.844 | 298.15 | 0.768 | 11.354 | -3.385 |
T.S.F.F.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 39 | 583 | 235 | -117.88514 | 33.948 | 298.15 | 0.38 | 8.354 | -2.491 |
s.A.Mef.T.P | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 72 | 37 | 801 | 198 | -114.65827 | 54.356 | 298.15 | 0.243 | 9.578 | -2.856 |
Q.s.A.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 65 | 33 | 798 | 356 | -107.27461 | 52.812 | 298.15 | 0.528 | 9.262 | -2.762 |
P.G.F.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 38 | 1,210 | 447 | -116.18746 | 26.851 | 298.15 | 0.73 | 10.801 | -3.22 |
y.Q.G.P.Y | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 80 | 44 | 917 | 637 | -132.90249 | 13.903 | 298.15 | 0.794 | 9.333 | -2.783 |
S.I.G.W.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 71 | 37 | 3,383 | 2,034 | -113.00431 | 8.574 | 298.15 | 0.961 | 12.225 | -3.645 |
L.Q.Meq.MeG.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CN(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 42 | 2,492 | 1,029 | -134.2987 | 37.132 | 298.15 | 0.326 | 11.257 | -3.356 |
Mei.MeS.Q.L.Q | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 89 | 42 | 2,696 | 909 | -135.0342 | 62.074 | 298.15 | 0.226 | 12.679 | -3.78 |
MeF.A.S.MeF.MeS | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 81 | 42 | 2,352 | 298 | -127.37655 | 60.875 | 298.15 | 0.371 | 12.166 | -3.627 |
Mec.Mey.L.MeF.P | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 94 | 47 | 6,811 | 2,030 | -141.39442 | 9.125 | 298.15 | 0.785 | 15.165 | -4.521 |
I.I.MeF.MeF.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 97 | 46 | 3,893 | 440 | -138.24803 | 45.974 | 298.15 | 0.403 | 14.554 | -4.339 |
S.I.S.Y.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 38 | 1,672 | 1,118 | -119.81557 | 14.962 | 298.15 | 0.821 | 10.889 | -3.247 |
y.C.S.l.T | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 39 | 2,391 | 1,477 | -122.99083 | 23.812 | 298.15 | 0.629 | 11.646 | -3.472 |
P.Y.Mew.MeY.C | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 97 | 53 | 1,782 | 728 | -155.44639 | 25.613 | 298.15 | 0.776 | 10.814 | -3.224 |
N.Y.C.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 37 | 1,483 | 953 | -115.02023 | 27.392 | 298.15 | 0.817 | 10.686 | -3.186 |
w.W.T.V.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 92 | 49 | 2,382 | 1,298 | -146.04712 | 52.936 | 298.15 | 0.632 | 10.653 | -3.176 |
V.C.Y.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 41 | 2,881 | 1,503 | -127.68736 | 16.624 | 298.15 | 0.6 | 12.263 | -3.656 |
I.Mes.t.f.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 91 | 47 | 3,979 | 1,955 | -141.46309 | 26.918 | 298.15 | 0.902 | 12.571 | -3.748 |
P.A.G.G.N | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 5 | 52 | 28 | 29 | 11 | -88.63514 | 93.96 | 298.15 | 0.114 | 2.689 | -0.802 |
c.W.l.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 5 | 87 | 44 | 5,358 | 3,764 | -134.52115 | 15.998 | 298.15 | 0.728 | 13.402 | -3.996 |
A.N.N.G.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 52 | 29 | 214 | 129 | -92.96911 | 28.405 | 298.15 | 0.33 | 5.789 | -1.726 |
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