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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
t.l.t.n.W | CC(C)C[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 85 | 44 | 1,470 | 381 | -136.24747 | 19.609 | 298.15 | 0.515 | 12.339 | -3.679 |
T.L.L.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 41 | 2,992 | 1,720 | -128.42397 | 15.431 | 298.15 | 0.672 | 13.921 | -4.151 |
Y.V.A.V.T | CC(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]([C@@H](C)O)NC1=O | 5 | 77 | 38 | 2,373 | 666 | -118.84933 | 47.755 | 298.15 | 0.359 | 10.89 | -3.247 |
W.W.S.P.MeF | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 96 | 53 | 932 | 542 | -152.68496 | 32.117 | 298.15 | 0.837 | 8.619 | -2.57 |
Q.A.Mes.Y.W | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 86 | 47 | 1,969 | 1,053 | -141.63966 | 44.148 | 298.15 | 0.86 | 10.239 | -3.053 |
C.F.S.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 36 | 1,511 | 672 | -112.57576 | 21.846 | 298.15 | 0.53 | 9.889 | -2.949 |
y.Q.G.MeN.F | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 5 | 82 | 45 | 813 | 392 | -136.32608 | 16.133 | 298.15 | 0.54 | 9.797 | -2.921 |
MeS.F.S.P.c | CN1C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CO | 5 | 70 | 37 | 667 | 298 | -114.73259 | 24.037 | 298.15 | 0.817 | 9.13 | -2.722 |
Mew.Y.Q.W.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 106 | 59 | 2,256 | 1,668 | -173.03494 | 20.85 | 298.15 | 0.96 | 9.89 | -2.949 |
Q.F.L.Y.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 51 | 2,435 | 1,333 | -151.05362 | 18.445 | 298.15 | 0.327 | 11.961 | -3.566 |
q.F.T.W.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 49 | 1,084 | 552 | -147.23363 | 26.486 | 298.15 | 0.841 | 9.016 | -2.688 |
A.MeG.L.s.Y | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O | 5 | 71 | 36 | 3,268 | 1,533 | -112.51049 | 13.445 | 298.15 | 0.717 | 13.765 | -4.104 |
V.F.V.T.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 37 | 2,413 | 504 | -114.77054 | 21.05 | 298.15 | 0.334 | 12.532 | -3.736 |
Q.W.W.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 52 | 285 | 280 | -154.96829 | 9.908 | 298.15 | 0.864 | 7.491 | -2.233 |
Men.S.Q.Mev.V | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 80 | 39 | 2,375 | 918 | -125.53766 | 60.008 | 298.15 | 0.331 | 11.844 | -3.531 |
S.f.C.V.F | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 41 | 3,411 | 1,840 | -123.39977 | 14.26 | 298.15 | 0.862 | 12.383 | -3.692 |
P.N.C.i.l | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O | 5 | 77 | 37 | 2,521 | 914 | -117.21709 | 33.503 | 298.15 | 0.671 | 11.104 | -3.311 |
A.N.I.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 69 | 33 | 2,270 | 597 | -105.47505 | 45.816 | 298.15 | 0.471 | 11.676 | -3.481 |
C.N.W.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 41 | 125 | 79 | -125.18688 | 77.465 | 298.15 | 0.522 | 4.439 | -1.323 |
G.n.Y.l.w | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 46 | 2,983 | 2,198 | -137.57144 | 8.183 | 298.15 | 0.778 | 12.343 | -3.68 |
MeT.I.MeY.MeS.V | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 90 | 43 | 4,786 | 823 | -135.57408 | 44.157 | 298.15 | 0.331 | 13.554 | -4.041 |
L.C.L.S.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 84 | 42 | 2,428 | 1,454 | -128.91976 | 13.942 | 298.15 | 0.613 | 13.08 | -3.9 |
C.T.L.Mef.MeQ | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 87 | 43 | 3,537 | 1,235 | -134.01015 | 26.985 | 298.15 | 0.63 | 13.732 | -4.094 |
W.P.Y.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 49 | 1,375 | 899 | -146.96318 | 10.072 | 298.15 | 0.767 | 10.685 | -3.186 |
Y.I.MeY.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 100 | 49 | 5,142 | 1,518 | -150.4766 | 26.721 | 298.15 | 0.415 | 14.792 | -4.41 |
Q.I.N.G.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 39 | 1,632 | 673 | -124.79945 | 33.987 | 298.15 | 0.478 | 10.292 | -3.069 |
MeL.s.S.N.T | CC(C)C[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 72 | 36 | 1,736 | 716 | -117.66767 | 40.398 | 298.15 | 0.589 | 10.892 | -3.247 |
S.S.I.P.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 34 | 1,628 | 529 | -109.26031 | 14.064 | 298.15 | 0.343 | 11.519 | -3.434 |
S.p.Y.MeL.A | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 78 | 39 | 3,686 | 1,262 | -121.0041 | 10.173 | 298.15 | 0.538 | 13.984 | -4.169 |
A.N.T.N.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 34 | 1,275 | 702 | -110.60189 | 24.384 | 298.15 | 0.827 | 9.942 | -2.964 |
W.S.V.A.T | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 75 | 39 | 1,410 | 372 | -120.24438 | 30.585 | 298.15 | 0.431 | 10.732 | -3.2 |
N.L.C.A.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 61 | 31 | 2,270 | 991 | -99.21884 | 11.553 | 298.15 | 0.756 | 12.064 | -3.597 |
c.N.V.Y.I | CC[C@H](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](CS)NC1=O | 5 | 81 | 41 | 2,949 | 1,745 | -127.68898 | 29.887 | 298.15 | 0.835 | 11.947 | -3.562 |
I.q.Mef.MeW.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 97 | 50 | 3,462 | 1,511 | -149.41201 | 15.145 | 298.15 | 0.646 | 13.603 | -4.056 |
S.Meq.MeI.W.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 91 | 46 | 3,306 | 1,855 | -140.6556 | 32.272 | 298.15 | 0.523 | 11.808 | -3.521 |
L.c.s.Mei.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CS)C(=O)N[C@H](CO)C(=O)N1C | 5 | 87 | 43 | 3,351 | 1,660 | -132.08417 | 29.619 | 298.15 | 0.56 | 12.615 | -3.761 |
N.V.MeF.MeF.Met | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 93 | 47 | 2,791 | 433 | -142.48079 | 39.5 | 298.15 | 0.263 | 13.904 | -4.146 |
Q.L.F.G.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 39 | 702 | 245 | -119.36047 | 18.594 | 298.15 | 0.684 | 10.206 | -3.043 |
N.Mey.Meq.S.C | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 80 | 43 | 2,548 | 1,150 | -135.07916 | 28.755 | 298.15 | 0.731 | 10.667 | -3.181 |
I.I.Y.W.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 107 | 56 | 2,908 | 789 | -163.20758 | 27.765 | 298.15 | 0.629 | 13.403 | -3.996 |
Y.C.P.V.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 84 | 41 | 3,983 | 1,279 | -126.51269 | 11.751 | 298.15 | 0.633 | 14.294 | -4.262 |
Mey.A.w.A.Y | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 49 | 2,903 | 1,279 | -143.71319 | 20.187 | 298.15 | 0.748 | 11.629 | -3.467 |
T.T.S.L.A | CC(C)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](C)NC1=O | 5 | 68 | 33 | 1,411 | 253 | -108.01468 | 61.108 | 298.15 | 0.235 | 10.491 | -3.128 |
L.G.F.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 71 | 36 | 1,040 | 311 | -112.49933 | 44.949 | 298.15 | 0.506 | 10.402 | -3.101 |
F.MeY.MeI.S.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 91 | 46 | 2,722 | 415 | -139.05406 | 28.426 | 298.15 | 0.56 | 13.67 | -4.076 |
MeS.I.MeY.Q.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 95 | 49 | 3,280 | 1,462 | -150.63927 | 50.669 | 298.15 | 0.565 | 11.512 | -3.432 |
I.V.S.P.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 36 | 822 | 198 | -114.86452 | 66.552 | 298.15 | 0.256 | 9.353 | -2.789 |
F.P.Mec.Y.MeL | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 91 | 46 | 4,547 | 1,382 | -138.24083 | 15.797 | 298.15 | 0.99 | 13.799 | -4.114 |
t.L.C.Q.Q | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 78 | 39 | 1,039 | 310 | -125.6242 | 29.23 | 298.15 | 0.468 | 10.557 | -3.148 |
T.Meq.T.q.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 72 | 37 | 932 | 311 | -120.10493 | 53.752 | 298.15 | 0.536 | 9.576 | -2.855 |
Mey.n.I.G.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)N(C)C(=O)CNC1=O | 5 | 77 | 39 | 3,815 | 1,359 | -121.27182 | 33.651 | 298.15 | 0.53 | 12.559 | -3.744 |
Q.A.S.A.Mec | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 62 | 32 | 2,986 | 1,114 | -103.28579 | 23.896 | 298.15 | 0.992 | 12.116 | -3.612 |
Y.T.Met.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 43 | 5,449 | 2,791 | -135.57941 | 11.618 | 298.15 | 0.625 | 13.486 | -4.021 |
C.Y.N.W.C | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 46 | 1,230 | 1,100 | -137.73108 | 7.031 | 298.15 | 1.127 | 10.427 | -3.109 |
Q.N.T.N.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 43 | 882 | 453 | -134.25902 | 19.579 | 298.15 | 0.678 | 9.071 | -2.705 |
I.W.P.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 90 | 45 | 2,264 | 1,098 | -136.60139 | 40.244 | 298.15 | 0.492 | 12.182 | -3.632 |
I.Q.Q.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 39 | 446 | 55 | -124.80583 | 43.331 | 298.15 | 0.296 | 9.2 | -2.743 |
w.T.G.V.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 41 | 1,012 | 288 | -125.84617 | 44.234 | 298.15 | 0.738 | 10.64 | -3.172 |
I.G.Q.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 77 | 39 | 480 | 161 | -119.35552 | 42.261 | 298.15 | 0.522 | 9.195 | -2.742 |
W.G.MeG.C.W | CN1CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC1=O | 5 | 76 | 43 | 1,764 | 1,286 | -125.31929 | 6.635 | 298.15 | 0.862 | 10.461 | -3.119 |
W.P.I.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 49 | 3,266 | 1,715 | -145.89853 | 20.68 | 298.15 | 0.564 | 13.341 | -3.978 |
F.F.Q.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 93 | 47 | 4,677 | 1,793 | -142.48563 | 13.201 | 298.15 | 0.673 | 13.701 | -4.085 |
Mes.Meq.I.Mes.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 78 | 38 | 2,728 | 1,238 | -123.99598 | 28.192 | 298.15 | 0.276 | 11.846 | -3.532 |
G.I.Y.Q.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 41 | 1,065 | 594 | -127.77145 | 16.661 | 298.15 | 0.49 | 10.58 | -3.154 |
P.MeF.A.i.T | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 39 | 2,287 | 294 | -120.0913 | 24.402 | 298.15 | 0.239 | 13.158 | -3.923 |
V.V.C.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 38 | 3,960 | 1,417 | -117.11532 | 38.627 | 298.15 | 0.576 | 12.593 | -3.755 |
MeF.I.P.I.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 89 | 42 | 5,834 | 1,171 | -128.77151 | 27.597 | 298.15 | 0.545 | 14.018 | -4.18 |
MeC.A.C.MeC.P | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 5 | 63 | 32 | 1,877 | 645 | -101.36835 | 10.994 | 298.15 | 0.859 | 12.201 | -3.638 |
W.Mes.G.f.C | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1CO | 5 | 76 | 42 | 1,871 | 1,227 | -124.80657 | 14.25 | 298.15 | 1.004 | 10.794 | -3.218 |
S.a.C.I.Mef | 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](Cc2ccccc2)N(C)C1=O | 5 | 74 | 37 | 3,910 | 1,629 | -114.84357 | 6.804 | 298.15 | 0.71 | 13.346 | -3.979 |
T.G.F.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 71 | 36 | 2,828 | 1,744 | -111.67757 | 21.835 | 298.15 | 0.77 | 11.554 | -3.445 |
Y.Q.S.C.C | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 39 | 869 | 739 | -122.33056 | 10.412 | 298.15 | 0.984 | 9.17 | -2.734 |
n.n.f.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 72 | 40 | 161 | 130 | -123.85842 | 49.298 | 298.15 | 0.828 | 5.557 | -1.657 |
F.L.C.T.MeY | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 88 | 45 | 3,700 | 1,357 | -136.98222 | 13.453 | 298.15 | 0.655 | 13.949 | -4.159 |
MeA.L.A.G.y | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 70 | 35 | 2,509 | 700 | -108.44581 | 15.206 | 298.15 | 0.726 | 13.343 | -3.978 |
T.G.I.Q.Y | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 1,402 | 466 | -125.34149 | 22.679 | 298.15 | 0.748 | 11.3 | -3.369 |
MeV.Q.Y.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 93 | 46 | 2,063 | 516 | -143.60508 | 53.242 | 298.15 | 0.282 | 12.262 | -3.656 |
W.S.C.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 48 | 2,324 | 1,695 | -142.04947 | 13.723 | 298.15 | 0.932 | 11.431 | -3.408 |
S.Q.W.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 43 | 935 | 496 | -133.07031 | 24.731 | 298.15 | 0.609 | 9.178 | -2.736 |
Y.P.V.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 94 | 47 | 5,006 | 1,632 | -142.23527 | 12.884 | 298.15 | 0.754 | 15.223 | -4.539 |
T.MeI.A.MeI.W | CC[C@H](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)CC)C(=O)N[C@@H](C)C(=O)N1C | 5 | 92 | 44 | 6,965 | 1,754 | -135.17591 | 7.623 | 298.15 | 0.361 | 14.506 | -4.325 |
L.W.N.T.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 41 | 1,462 | 539 | -125.83885 | 40.099 | 298.15 | 0.771 | 10.945 | -3.263 |
L.I.T.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 38 | 8,221 | 3,531 | -122.04582 | 33.587 | 298.15 | 0.569 | 14.885 | -4.438 |
i.Mew.F.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](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 91 | 47 | 3,298 | 1,522 | -141.46222 | 23.338 | 298.15 | 0.604 | 12.382 | -3.692 |
L.F.N.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 45 | 3,934 | 2,754 | -136.24147 | 8.804 | 298.15 | 1.067 | 12.761 | -3.805 |
Meq.I.C.N.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 38 | 2,312 | 1,547 | -121.62813 | 17.84 | 298.15 | 0.43 | 10.713 | -3.194 |
F.MeL.G.t.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 39 | 4,522 | 1,908 | -121.09841 | 33.832 | 298.15 | 0.462 | 13.592 | -4.053 |
MeI.V.MeA.A.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 81 | 38 | 3,228 | 171 | -117.03885 | 39.025 | 298.15 | 0.447 | 14.145 | -4.217 |
V.Q.F.P.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 38 | 1,917 | 811 | -116.18548 | 24.01 | 298.15 | 0.708 | 10.588 | -3.157 |
T.I.G.A.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](C)NC(=O)CNC1=O | 5 | 64 | 31 | 1,231 | 210 | -100.7819 | 38.186 | 298.15 | 0.373 | 10.89 | -3.247 |
Q.Meq.Mec.S.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 84 | 41 | 3,107 | 595 | -131.95207 | 46.577 | 298.15 | 0.319 | 11.108 | -3.312 |
L.W.MeI.C.Mel | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 98 | 46 | 8,017 | 3,289 | -140.69119 | 16.949 | 298.15 | 0.58 | 13.306 | -3.967 |
Q.P.G.L.W | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 576 | 242 | -127.10109 | 20.02 | 298.15 | 0.818 | 10.302 | -3.071 |
W.Y.MeA.y.G | C[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 86 | 48 | 1,430 | 516 | -140.54181 | 25.413 | 298.15 | 0.656 | 11.146 | -3.323 |
C.P.N.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 64 | 34 | 440 | 332 | -108.69264 | 28.682 | 298.15 | 0.987 | 7.972 | -2.377 |
w.Y.L.L.a | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 93 | 47 | 4,798 | 2,836 | -140.57948 | 48.193 | 298.15 | 0.486 | 12.89 | -3.843 |
N.I.f.Mel.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 89 | 43 | 5,283 | 1,970 | -133.92525 | 38.899 | 298.15 | 0.472 | 13.153 | -3.921 |
C.A.V.Q.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 65 | 33 | 912 | 368 | -106.45501 | 32.009 | 298.15 | 0.441 | 9.589 | -2.859 |
T.G.C.S.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 50 | 27 | 533 | 349 | -88.18435 | 54.48 | 298.15 | 0.915 | 6.455 | -1.925 |
n.L.T.W.F | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 48 | 2,098 | 936 | -143.89857 | 32.716 | 298.15 | 0.598 | 12.138 | -3.619 |
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