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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
l.N.MeI.Meq.l | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 94 | 43 | 9,963 | 3,573 | -137.30442 | 86.27 | 298.15 | 0.144 | 14.896 | -4.441 |
MeA.V.L.F.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 40 | 6,871 | 1,957 | -123.37017 | 26.775 | 298.15 | 0.584 | 15.406 | -4.593 |
I.C.T.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 80 | 38 | 3,992 | 1,299 | -122.28948 | 13.468 | 298.15 | 0.956 | 13.653 | -4.071 |
I.MeW.T.MeW.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 104 | 54 | 4,166 | 1,360 | -161.13388 | 31.957 | 298.15 | 0.405 | 12.598 | -3.756 |
p.Mei.Men.MeQ.Mew | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 100 | 50 | 1,644 | 415 | -152.58439 | 64.797 | 298.15 | 0.167 | 10.944 | -3.263 |
y.F.F.Mef.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 100 | 53 | 4,532 | 2,077 | -153.1142 | 23.727 | 298.15 | 0.789 | 13.222 | -3.942 |
N.MeF.I.V.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 42 | 3,428 | 1,068 | -130.76565 | 49.352 | 298.15 | 0.359 | 12.939 | -3.858 |
I.Y.a.V.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 37 | 4,173 | 1,221 | -114.78376 | 18.136 | 298.15 | 0.572 | 13.433 | -4.005 |
Y.S.T.C.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 40 | 671 | 343 | -126.32019 | 34.227 | 298.15 | 0.712 | 8.076 | -2.408 |
F.I.T.W.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 48 | 1,544 | 583 | -143.89625 | 24.795 | 298.15 | 0.492 | 11.359 | -3.387 |
P.MeF.i.W.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 49 | 1,395 | 439 | -145.15627 | 34.216 | 298.15 | 0.768 | 11.927 | -3.556 |
Q.T.N.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 1,707 | 646 | -141.83842 | 12.612 | 298.15 | 0.483 | 12.277 | -3.66 |
P.I.L.A.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 69 | 32 | 2,770 | 713 | -101.13648 | 22.159 | 298.15 | 0.529 | 12.864 | -3.835 |
L.MeI.I.Mec.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 95 | 44 | 10,263 | 5,128 | -137.02216 | 35.016 | 298.15 | 0.778 | 14.593 | -4.351 |
Meq.G.V.Y.Mev | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 41 | 4,347 | 804 | -127.60471 | 52.857 | 298.15 | 0.353 | 12.047 | -3.592 |
Mey.S.I.P.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 40 | 2,824 | 1,064 | -125.05958 | 15.237 | 298.15 | 0.538 | 11.389 | -3.396 |
p.I.A.a.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC1=O | 5 | 67 | 32 | 3,501 | 720 | -102.04078 | 23.356 | 298.15 | 0.784 | 13.737 | -4.096 |
p.MeI.I.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 44 | 3,733 | 1,095 | -135.93717 | 39.34 | 298.15 | 0.422 | 13.827 | -4.123 |
F.T.c.Mel.Q | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CS)C(=O)N1C | 5 | 84 | 42 | 2,291 | 895 | -130.84653 | 26.647 | 298.15 | 0.683 | 11.226 | -3.347 |
P.c.F.MeN.c | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@@H]1CC(N)=O | 5 | 73 | 39 | 2,923 | 1,649 | -119.52022 | 4.67 | 298.15 | 0.802 | 12.332 | -3.677 |
W.I.P.Q.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 42 | 2,117 | 1,452 | -127.09218 | 17.742 | 298.15 | 0.935 | 10.934 | -3.26 |
Mew.Mec.MeC.Mew.Mec | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 96 | 51 | 5,640 | 2,985 | -150.80161 | 17.026 | 298.15 | 0.96 | 14.005 | -4.176 |
T.C.W.Mec.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 80 | 43 | 1,596 | 728 | -132.33889 | 21.867 | 298.15 | 0.729 | 9.826 | -2.93 |
MeL.V.MeS.Q.MeQ | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 89 | 42 | 3,054 | 826 | -135.0346 | 58.685 | 298.15 | 0.446 | 12.836 | -3.827 |
P.Met.V.Met.P | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 78 | 37 | 2,582 | 431 | -117.76198 | 17.6 | 298.15 | 0.522 | 12.964 | -3.865 |
i.MeI.C.S.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 82 | 37 | 2,905 | 1,143 | -118.95179 | 22.042 | 298.15 | 0.498 | 12.605 | -3.758 |
W.T.F.F.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 51 | 897 | 388 | -149.28548 | 45.78 | 298.15 | 0.683 | 8.775 | -2.616 |
Mes.MeT.MeC.T.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)N(C)C1=O | 5 | 73 | 36 | 3,565 | 1,482 | -117.66134 | 22.696 | 298.15 | 0.569 | 13.081 | -3.9 |
T.MeS.Mev.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 38 | 3,648 | 548 | -122.95106 | 53.174 | 298.15 | 0.332 | 13.905 | -4.146 |
a.G.a.G.S | C[C@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 45 | 24 | 498 | 148 | -77.70556 | 20.008 | 298.15 | 0.524 | 9.318 | -2.778 |
s.Mew.P.Mew.Meq | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]1CCC(N)=O | 5 | 99 | 53 | 2,532 | 918 | -156.95456 | 32.946 | 298.15 | 0.596 | 10.749 | -3.205 |
N.N.MeY.Mei.w | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 98 | 52 | 2,660 | 951 | -156.73408 | 55.078 | 298.15 | 0.222 | 10.726 | -3.198 |
L.I.Y.T.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 49 | 2,366 | 967 | -147.8105 | 33.951 | 298.15 | 0.38 | 13.297 | -3.965 |
MeG.Q.S.Q.N | CN1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C1=O | 5 | 69 | 37 | 128 | 83 | -119.3708 | 58.11 | 298.15 | 0.471 | 4.84 | -1.443 |
P.F.MeQ.Men.Mef | CN1C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 5 | 94 | 49 | 4,177 | 915 | -147.06685 | 20.47 | 298.15 | 0.808 | 12.969 | -3.867 |
Meq.P.MeY.G.MeV | CC(C)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 5 | 84 | 42 | 3,841 | 909 | -129.76254 | 39.269 | 298.15 | 0.486 | 11.826 | -3.526 |
MeC.S.MeW.G.f | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 79 | 43 | 1,959 | 1,006 | -127.97254 | 16.254 | 298.15 | 0.73 | 11.559 | -3.446 |
I.MeW.MeC.C.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 88 | 45 | 1,866 | 546 | -137.76658 | 32.434 | 298.15 | 0.323 | 10.643 | -3.173 |
P.V.Mel.MeV.w | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 95 | 45 | 5,252 | 1,532 | -136.43929 | 42.23 | 298.15 | 0.56 | 14.446 | -4.307 |
C.P.F.W.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 47 | 3,844 | 2,033 | -138.7335 | 20.652 | 298.15 | 0.903 | 13.374 | -3.987 |
l.Mes.N.MeS.A | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 71 | 35 | 4,462 | 1,053 | -113.60448 | 20.714 | 298.15 | 0.479 | 13.13 | -3.915 |
V.C.W.MeN.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 89 | 48 | 1,512 | 809 | -143.98704 | 19.602 | 298.15 | 0.372 | 11.305 | -3.371 |
T.i.A.Mes.t | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC1=O | 5 | 71 | 34 | 2,612 | 823 | -111.18027 | 38.326 | 298.15 | 0.338 | 12.182 | -3.632 |
N.MeC.MeC.MeL.l | CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 39 | 4,612 | 1,728 | -124.62909 | 20.414 | 298.15 | 0.378 | 14.28 | -4.258 |
G.Q.Q.C.C | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 63 | 34 | 513 | 502 | -108.96434 | 9.746 | 298.15 | 0.669 | 6.868 | -2.048 |
Q.C.Q.G.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 72 | 39 | 495 | 424 | -120.60601 | 22.228 | 298.15 | 0.956 | 7.569 | -2.257 |
Mec.G.V.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 72 | 33 | 2,581 | 712 | -105.39191 | 34.288 | 298.15 | 0.554 | 12.738 | -3.798 |
A.a.MeT.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 73 | 34 | 1,812 | 177 | -110.28277 | 40.062 | 298.15 | 0.417 | 12.318 | -3.673 |
N.N.P.P.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 73 | 38 | 1,365 | 573 | -120.34799 | 12.391 | 298.15 | 0.685 | 10.81 | -3.223 |
a.f.F.p.P | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 78 | 41 | 1,336 | 527 | -120.40983 | 15.536 | 298.15 | 1.062 | 11.385 | -3.394 |
Y.A.I.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 88 | 41 | 6,873 | 2,416 | -127.44235 | 11.539 | 298.15 | 0.808 | 14.904 | -4.444 |
F.V.w.F.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 99 | 51 | 4,577 | 2,797 | -148.22313 | 25.771 | 298.15 | 0.461 | 13.565 | -4.045 |
T.S.W.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 40 | 1,715 | 809 | -123.4088 | 62.311 | 298.15 | 0.311 | 10.3 | -3.071 |
Y.C.G.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 37 | 3,044 | 1,562 | -113.84579 | 6.982 | 298.15 | 0.846 | 13.358 | -3.983 |
G.V.F.C.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 68 | 36 | 847 | 326 | -110.94494 | 33.211 | 298.15 | 0.535 | 9.225 | -2.75 |
T.F.Mei.I.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 89 | 42 | 4,921 | 1,065 | -131.50272 | 8.719 | 298.15 | 0.794 | 14.673 | -4.375 |
V.G.Mef.Y.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 5 | 78 | 41 | 2,379 | 1,246 | -124.22914 | 17.384 | 298.15 | 0.711 | 12.247 | -3.651 |
y.A.Q.Mew.f | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 52 | 973 | 353 | -152.47245 | 15.053 | 298.15 | 0.56 | 11.485 | -3.424 |
F.F.F.Y.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 5 | 95 | 52 | 2,334 | 1,384 | -148.93447 | 14.002 | 298.15 | 1.185 | 12.637 | -3.768 |
A.N.Mel.t.n | 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)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 74 | 37 | 1,397 | 209 | -119.21102 | 40.016 | 298.15 | 0.35 | 11.515 | -3.433 |
W.Q.V.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 44 | 1,246 | 576 | -133.43598 | 71.892 | 298.15 | 0.295 | 10.372 | -3.092 |
V.V.I.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 36 | 4,763 | 986 | -115.707 | 19.527 | 298.15 | 0.829 | 14.267 | -4.254 |
Y.T.N.p.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 42 | 512 | 276 | -130.83407 | 37.026 | 298.15 | 0.594 | 7.524 | -2.243 |
C.A.S.P.Meq | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 66 | 34 | 1,227 | 552 | -108.61062 | 31.849 | 298.15 | 0.495 | 8.295 | -2.473 |
c.W.V.A.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 68 | 36 | 1,707 | 1,019 | -109.0226 | 31.114 | 298.15 | 0.803 | 10.638 | -3.172 |
W.I.q.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 82 | 43 | 1,122 | 722 | -133.06865 | 19.04 | 298.15 | 0.76 | 10.206 | -3.043 |
N.MeF.N.i.L | 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)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 89 | 44 | 1,699 | 654 | -136.36318 | 53.966 | 298.15 | 0.179 | 12.225 | -3.645 |
N.MeN.A.V.MeC | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 5 | 71 | 36 | 2,072 | 365 | -115.2203 | 19.698 | 298.15 | 0.37 | 12.565 | -3.746 |
C.V.F.P.W | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 45 | 1,296 | 760 | -132.40633 | 33.454 | 298.15 | 0.829 | 9.526 | -2.84 |
P.S.Mel.Mef.Y | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 5 | 91 | 46 | 5,014 | 1,328 | -139.05572 | 14.061 | 298.15 | 1.05 | 14.413 | -4.297 |
I.C.N.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 36 | 954 | 201 | -115.95347 | 47.633 | 298.15 | 0.289 | 10.851 | -3.235 |
F.N.P.Y.MeN | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 5 | 86 | 47 | 1,361 | 590 | -141.64958 | 24.977 | 298.15 | 0.75 | 10.03 | -2.99 |
A.F.C.G.Met | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 65 | 34 | 1,719 | 517 | -105.34577 | 23.404 | 298.15 | 0.516 | 12.084 | -3.603 |
G.F.c.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN1 | 5 | 65 | 36 | 1,808 | 1,284 | -106.66349 | 3.064 | 298.15 | 0.938 | 12.249 | -3.652 |
MeQ.S.V.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 85 | 39 | 4,479 | 1,448 | -125.3721 | 73.32 | 298.15 | 0.246 | 13.254 | -3.952 |
C.Q.G.Y.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 75 | 39 | 3,299 | 1,390 | -121.35498 | 11.141 | 298.15 | 0.832 | 13.1 | -3.906 |
S.L.MeY.G.MeY | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 85 | 44 | 3,883 | 1,437 | -134.63847 | 23.152 | 298.15 | 0.535 | 12.613 | -3.761 |
P.W.Q.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 88 | 45 | 1,602 | 1,083 | -135.59357 | 14.829 | 298.15 | 0.771 | 10.74 | -3.202 |
n.Mei.W.Q.MeT | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 94 | 48 | 2,502 | 799 | -148.17036 | 55.257 | 298.15 | 0.426 | 11.768 | -3.509 |
C.Men.L.Mel.W | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 93 | 46 | 2,716 | 1,278 | -140.85791 | 63.743 | 298.15 | 0.214 | 12.685 | -3.782 |
Q.W.G.Q.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 84 | 44 | 789 | 260 | -134.60692 | 25.585 | 298.15 | 0.327 | 10.197 | -3.04 |
p.Y.Mew.f.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 98 | 52 | 1,730 | 843 | -151.29588 | 34.881 | 298.15 | 0.55 | 11.105 | -3.311 |
I.V.A.G.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 59 | 28 | 2,453 | 504 | -89.47467 | 9.423 | 298.15 | 0.644 | 13.228 | -3.944 |
MeV.W.Y.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 94 | 48 | 4,738 | 2,276 | -144.64102 | 27.618 | 298.15 | 0.803 | 13.472 | -4.017 |
p.G.Q.N.Y | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 40 | 948 | 830 | -123.59663 | 31.126 | 298.15 | 1.203 | 7.728 | -2.304 |
L.t.Y.G.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 75 | 39 | 2,441 | 1,262 | -122.174 | 28.957 | 298.15 | 0.602 | 11.996 | -3.577 |
L.t.W.I.Q | 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](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 93 | 46 | 3,632 | 1,649 | -141.67668 | 57.594 | 298.15 | 0.322 | 13.086 | -3.902 |
MeY.Mef.P.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 102 | 49 | 8,752 | 2,052 | -147.65632 | 4.5 | 298.15 | 0.768 | 15.846 | -4.724 |
S.W.S.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 42 | 958 | 577 | -125.62646 | 16.463 | 298.15 | 0.603 | 9.166 | -2.733 |
Q.w.C.MeG.V | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 41 | 2,763 | 1,749 | -125.022 | 14.244 | 298.15 | 0.613 | 12.061 | -3.596 |
Y.P.F.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 45 | 4,866 | 2,184 | -134.99421 | 23.769 | 298.15 | 0.63 | 13.094 | -3.904 |
n.V.y.l.F | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 46 | 3,073 | 1,657 | -139.33644 | 38.678 | 298.15 | 0.354 | 11.501 | -3.429 |
T.L.I.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 83 | 41 | 2,931 | 1,265 | -125.67524 | 24.809 | 298.15 | 0.861 | 12.472 | -3.719 |
Mel.G.S.a.G | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N1C | 5 | 57 | 28 | 1,967 | 434 | -90.3735 | 64.239 | 298.15 | 0.512 | 10.585 | -3.156 |
A.Mel.C.C.P | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C | 5 | 68 | 33 | 1,125 | 376 | -104.46294 | 27.025 | 298.15 | 0.475 | 11.194 | -3.338 |
Q.i.I.I.MeL | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 96 | 42 | 6,066 | 1,945 | -133.9772 | 35.187 | 298.15 | 0.333 | 13.9 | -4.144 |
Y.MeA.V.Q.N | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 42 | 1,184 | 386 | -130.93977 | 91.025 | 298.15 | 0.137 | 9.671 | -2.883 |
F.A.p.N.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 78 | 42 | 1,341 | 655 | -124.74611 | 13.76 | 298.15 | 0.866 | 11.777 | -3.511 |
F.G.F.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 73 | 38 | 2,061 | 1,028 | -112.91635 | 13.349 | 298.15 | 0.664 | 12.363 | -3.686 |
N.V.Q.S.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 36 | 331 | 150 | -116.93637 | 31.46 | 298.15 | 0.294 | 7.649 | -2.28 |
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