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.n.C.Men.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 39 | 849 | 379 | -125.78429 | 24.01 | 298.15 | 0.386 | 8.493 | -2.532 |
V.Mew.Mel.V.A | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 43 | 5,131 | 1,146 | -131.11184 | 34.994 | 298.15 | 0.493 | 14.477 | -4.316 |
S.t.P.F.c | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 37 | 2,334 | 1,433 | -114.73724 | 12.28 | 298.15 | 1.106 | 11.435 | -3.409 |
s.Q.MeV.I.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 88 | 40 | 4,439 | 1,058 | -128.53718 | 35.869 | 298.15 | 0.206 | 12.774 | -3.809 |
L.F.Q.L.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 48 | 4,171 | 1,888 | -144.7536 | 26.516 | 298.15 | 0.303 | 11.936 | -3.559 |
i.n.n.F.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 91 | 49 | 602 | 346 | -146.32868 | 51.92 | 298.15 | 0.324 | 8.13 | -2.424 |
G.T.I.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 34 | 928 | 368 | -110.4401 | 41.052 | 298.15 | 0.493 | 9.964 | -2.971 |
A.G.Y.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 73 | 36 | 3,600 | 1,501 | -111.61046 | 16.118 | 298.15 | 0.637 | 13.856 | -4.131 |
Y.A.G.L.P | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 36 | 1,566 | 306 | -110.60173 | 15.775 | 298.15 | 0.701 | 12.9 | -3.846 |
f.t.n.f.W | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 92 | 51 | 1,632 | 933 | -149.28657 | 26.707 | 298.15 | 0.864 | 10.451 | -3.116 |
F.S.Mev.V.MeS | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 5 | 80 | 39 | 3,906 | 850 | -121.99869 | 22.467 | 298.15 | 0.382 | 14.202 | -4.234 |
MeG.MeG.S.Y.MeG | CN1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N(C)CC1=O | 5 | 62 | 33 | 1,482 | 373 | -103.00574 | 12.457 | 298.15 | 0.418 | 11.932 | -3.557 |
i.Q.T.A.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 35 | 1,017 | 255 | -113.61309 | 38.189 | 298.15 | 0.382 | 10.567 | -3.151 |
A.N.F.N.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 80 | 41 | 4,229 | 1,498 | -126.86116 | 36.256 | 298.15 | 0.859 | 12.315 | -3.672 |
N.Q.I.T.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)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 | 88 | 46 | 1,788 | 784 | -141.83874 | 51.601 | 298.15 | 0.403 | 9.279 | -2.767 |
T.Q.MeY.F.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 51 | 1,160 | 350 | -151.95788 | 38.956 | 298.15 | 0.34 | 10.183 | -3.036 |
MeQ.Mel.I.MeT.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 89 | 41 | 8,304 | 3,205 | -131.7901 | 34.522 | 298.15 | 0.545 | 13.89 | -4.141 |
N.G.Q.Y.Mef | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 5 | 82 | 45 | 355 | 146 | -136.33013 | 22.553 | 298.15 | 0.189 | 8.53 | -2.543 |
Y.P.A.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 38 | 1,755 | 843 | -117.83157 | 17.01 | 298.15 | 0.609 | 11.697 | -3.488 |
F.l.Q.n.N | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 44 | 439 | 103 | -136.5353 | 33.727 | 298.15 | 0.527 | 9.667 | -2.882 |
L.p.MeI.Mel.V | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 93 | 40 | 11,507 | 2,026 | -126.47139 | 10.37 | 298.15 | 0.701 | 15.597 | -4.65 |
V.Mey.l.l.T | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 92 | 43 | 6,937 | 2,528 | -134.68144 | 6.209 | 298.15 | 0.82 | 14.996 | -4.471 |
A.G.Mes.P.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 5 | 59 | 30 | 230 | 46 | -94.68738 | 53.163 | 298.15 | 0.318 | 6.687 | -1.994 |
F.w.F.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 101 | 55 | 2,615 | 1,456 | -157.69082 | 35.607 | 298.15 | 0.468 | 10.304 | -3.072 |
q.F.C.W.Y | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 52 | 1,234 | 946 | -152.5453 | 19.022 | 298.15 | 1.132 | 9.842 | -2.934 |
T.P.F.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 78 | 39 | 2,452 | 1,011 | -120.1706 | 11.471 | 298.15 | 0.87 | 13.353 | -3.981 |
I.A.a.w.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC1=O | 5 | 77 | 39 | 2,042 | 705 | -117.43784 | 31.202 | 298.15 | 0.72 | 11.838 | -3.529 |
T.P.Q.G.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 36 | 47 | 22 | -115.03472 | 93.757 | 298.15 | 0.14 | 2.779 | -0.829 |
V.Q.C.A.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 5 | 76 | 36 | 3,095 | 1,107 | -115.05683 | 50.1 | 298.15 | 0.374 | 11.894 | -3.546 |
N.T.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]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 42 | 2,858 | 1,038 | -131.67551 | 18.631 | 298.15 | 0.642 | 13.516 | -4.03 |
S.l.Y.N.y | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 46 | 2,595 | 1,670 | -141.14247 | 8.169 | 298.15 | 0.926 | 13.014 | -3.88 |
T.Q.Mef.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 42 | 2,243 | 546 | -131.66824 | 21.634 | 298.15 | 0.565 | 12.917 | -3.851 |
C.W.Q.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 43 | 1,426 | 875 | -133.15642 | 9.169 | 298.15 | 0.74 | 11.591 | -3.456 |
F.I.C.MeY.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 88 | 45 | 3,269 | 1,219 | -135.07033 | 23.715 | 298.15 | 0.528 | 11.735 | -3.499 |
P.W.n.w.l | CC(C)C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 95 | 51 | 679 | 409 | -149.73603 | 25.682 | 298.15 | 0.689 | 9.374 | -2.795 |
Mec.Q.A.G.Y | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 69 | 37 | 2,042 | 1,092 | -115.02044 | 24.701 | 298.15 | 1.062 | 11.429 | -3.407 |
P.V.F.F.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 41 | 987 | 246 | -121.41385 | 35.775 | 298.15 | 0.359 | 11.373 | -3.391 |
P.F.L.S.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 84 | 43 | 1,423 | 425 | -128.64334 | 11.259 | 298.15 | 0.487 | 12.365 | -3.687 |
G.A.G.MeV.T | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 5 | 57 | 28 | 1,381 | 146 | -90.37713 | 40.071 | 298.15 | 0.217 | 11.517 | -3.434 |
N.L.W.Y.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 49 | 2,944 | 1,774 | -147.07302 | 0.455 | 298.15 | 0.501 | 12.391 | -3.695 |
C.P.A.F.T | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 69 | 36 | 1,051 | 451 | -110.66952 | 23.213 | 298.15 | 0.559 | 10.507 | -3.133 |
MeW.y.MeA.Y.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 101 | 53 | 4,813 | 1,024 | -156.3696 | 16.706 | 298.15 | 0.373 | 13.925 | -4.152 |
N.f.A.Mei.MeY | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 5 | 90 | 46 | 5,118 | 1,965 | -139.32718 | 13.491 | 298.15 | 0.575 | 14.25 | -4.249 |
I.C.P.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 72 | 36 | 1,172 | 626 | -114.94085 | 29.55 | 298.15 | 0.775 | 9.384 | -2.798 |
Y.MeG.F.V.l | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 43 | 7,553 | 3,109 | -129.66946 | 17.536 | 298.15 | 0.907 | 14.517 | -4.328 |
a.P.C.N.c | C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 60 | 32 | 785 | 568 | -101.46192 | 16.832 | 298.15 | 0.961 | 8.944 | -2.667 |
L.P.MeQ.V.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 37 | 4,981 | 1,298 | -117.13165 | 28.636 | 298.15 | 0.512 | 13.901 | -4.145 |
G.c.q.G.Men | CN1C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H]1CC(N)=O | 5 | 59 | 32 | 424 | 255 | -102.55047 | 21.308 | 298.15 | 0.643 | 7.411 | -2.209 |
N.S.V.C.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 59 | 31 | 1,509 | 838 | -100.11759 | 12.841 | 298.15 | 0.776 | 10.543 | -3.143 |
MeF.F.I.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 85 | 42 | 3,506 | 1,252 | -125.58846 | 32.257 | 298.15 | 0.473 | 13.595 | -4.053 |
G.L.L.a.a | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 65 | 30 | 3,061 | 767 | -95.81232 | 14.408 | 298.15 | 0.657 | 13.725 | -4.092 |
MeL.Meq.S.MeL.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 5 | 97 | 43 | 5,053 | 675 | -138.04066 | 34.674 | 298.15 | 0.332 | 14.504 | -4.324 |
S.F.V.N.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 36 | 509 | 201 | -111.76123 | 40.101 | 298.15 | 0.271 | 8.465 | -2.524 |
I.MeY.W.T.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 105 | 55 | 4,871 | 2,044 | -163.60984 | 33.698 | 298.15 | 0.645 | 13.89 | -4.141 |
N.G.N.Y.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 63 | 36 | 267 | 227 | -111.93174 | 30.875 | 298.15 | 0.816 | 6.446 | -1.922 |
L.P.P.C.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 65 | 32 | 1,074 | 381 | -100.20914 | 16.314 | 298.15 | 0.88 | 10.916 | -3.255 |
W.C.MeA.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 45 | 5,259 | 2,937 | -133.41153 | 12.372 | 298.15 | 0.899 | 14.323 | -4.27 |
Y.f.N.V.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 44 | 866 | 418 | -133.89722 | 52.839 | 298.15 | 0.524 | 9.235 | -2.753 |
S.T.W.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 41 | 1,281 | 719 | -127.47096 | 32.598 | 298.15 | 0.507 | 10.472 | -3.122 |
Q.T.L.Q.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 40 | 980 | 208 | -129.61527 | 35.317 | 298.15 | 0.375 | 10.742 | -3.203 |
V.L.P.t.t | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 36 | 4,313 | 1,421 | -115.60488 | 16.873 | 298.15 | 0.655 | 12.842 | -3.829 |
S.F.W.Y.MeC | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CS | 5 | 90 | 50 | 2,847 | 1,971 | -146.94107 | 9.736 | 298.15 | 1.147 | 12.031 | -3.587 |
G.MeG.L.S.P | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 61 | 30 | 639 | 175 | -95.69881 | 47.955 | 298.15 | 0.537 | 9.731 | -2.901 |
Q.MeF.S.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 41 | 2,837 | 1,434 | -127.67473 | 18.646 | 298.15 | 0.639 | 12.36 | -3.685 |
Men.MeS.Men.Y.Men | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 5 | 86 | 46 | 5,322 | 1,462 | -144.66213 | 11.121 | 298.15 | 0.967 | 14.292 | -4.261 |
V.W.A.S.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 41 | 1,618 | 891 | -125.83809 | 21.484 | 298.15 | 0.574 | 11.522 | -3.435 |
Mel.S.W.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 87 | 43 | 2,913 | 1,480 | -132.08955 | 32.105 | 298.15 | 0.675 | 12.715 | -3.791 |
I.T.MeV.n.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 37 | 3,600 | 1,201 | -119.93893 | 52.297 | 298.15 | 0.607 | 12.505 | -3.728 |
V.W.W.MeS.Met | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 50 | 2,048 | 948 | -149.2106 | 35.29 | 298.15 | 0.381 | 11.863 | -3.537 |
f.W.I.N.I | 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)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 96 | 49 | 4,105 | 2,253 | -146.1596 | 23.349 | 298.15 | 0.387 | 11.992 | -3.575 |
F.F.T.V.s | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 5 | 81 | 42 | 2,597 | 1,201 | -127.38874 | 24.605 | 298.15 | 0.603 | 11.868 | -3.538 |
w.W.Y.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 104 | 55 | 1,928 | 932 | -160.04929 | 28.29 | 298.15 | 0.267 | 12.489 | -3.724 |
Mes.Mes.S.P.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 5 | 64 | 33 | 950 | 379 | -107.88549 | 17.832 | 298.15 | 0.427 | 9.22 | -2.749 |
Y.C.T.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 36 | 688 | 306 | -113.49124 | 31.47 | 298.15 | 0.392 | 8.693 | -2.592 |
W.C.c.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 40 | 203 | 107 | -121.94056 | 49.506 | 298.15 | 0.724 | 6.005 | -1.79 |
I.Q.A.Mef.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 42 | 3,372 | 912 | -130.76125 | 53.59 | 298.15 | 0.287 | 13.058 | -3.893 |
A.I.A.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 61 | 30 | 1,372 | 413 | -96.78908 | 44.246 | 298.15 | 0.426 | 10.326 | -3.079 |
I.A.C.T.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 73 | 34 | 2,620 | 620 | -109.46131 | 38.379 | 298.15 | 0.347 | 12.324 | -3.675 |
C.V.S.A.P | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 62 | 31 | 626 | 182 | -98.94659 | 18.079 | 298.15 | 0.224 | 10.286 | -3.067 |
MeA.C.G.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C1=O | 5 | 60 | 29 | 2,801 | 686 | -92.72327 | 35.51 | 298.15 | 0.645 | 11.898 | -3.547 |
G.P.N.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 68 | 35 | 527 | 194 | -110.9634 | 23.603 | 298.15 | 0.571 | 9.148 | -2.727 |
MeV.F.P.A.A | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 73 | 36 | 1,346 | 48 | -109.6913 | 45.735 | 298.15 | 0.324 | 13.429 | -4.004 |
F.MeG.C.A.P | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 65 | 34 | 1,690 | 430 | -103.4378 | 18.72 | 298.15 | 0.731 | 11.153 | -3.325 |
q.q.V.N.w | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 47 | 1,521 | 543 | -144.27307 | 13.053 | 298.15 | 0.801 | 11.094 | -3.308 |
I.G.p.L.l | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)CNC1=O | 5 | 78 | 35 | 6,632 | 3,820 | -110.63877 | 16.391 | 298.15 | 0.779 | 15.001 | -4.473 |
S.N.S.s.s | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 58 | 32 | 541 | 537 | -105.89313 | 24.987 | 298.15 | 1.325 | 7.197 | -2.146 |
P.W.Y.C.C | O=C1N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 81 | 45 | 1,098 | 936 | -133.39046 | 5.402 | 298.15 | 1.062 | 10.734 | -3.2 |
W.L.I.C.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 92 | 44 | 8,266 | 4,763 | -134.35849 | 14.829 | 298.15 | 0.802 | 14.111 | -4.207 |
G.A.S.C.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 46 | 25 | 591 | 384 | -80.95076 | 28.115 | 298.15 | 0.884 | 7.667 | -2.286 |
N.W.I.P.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 43 | 595 | 221 | -131.16466 | 21.212 | 298.15 | 0.607 | 9.478 | -2.826 |
C.S.F.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 42 | 2,025 | 1,120 | -127.47616 | 17.476 | 298.15 | 0.82 | 11.283 | -3.364 |
F.MeN.C.A.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 37 | 1,316 | 367 | -115.00936 | 30.637 | 298.15 | 0.631 | 10.205 | -3.043 |
G.N.V.L.t | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 70 | 34 | 1,600 | 572 | -109.5443 | 23.869 | 298.15 | 0.464 | 11.278 | -3.363 |
Q.C.Y.Y.w | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 94 | 53 | 204 | 162 | -156.62577 | 40.184 | 298.15 | 0.308 | 6.381 | -1.902 |
Q.W.G.p.L | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 42 | 2,437 | 1,675 | -127.09883 | 14.298 | 298.15 | 0.89 | 11.209 | -3.342 |
q.Mev.l.N.MeA | CC(C)C[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 39 | 5,597 | 1,385 | -124.6396 | 47.868 | 298.15 | 0.395 | 13.406 | -3.997 |
w.I.W.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 2,205 | 1,280 | -138.80605 | 35.187 | 298.15 | 0.754 | 11.147 | -3.324 |
Y.C.C.Mew.S | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 81 | 45 | 2,627 | 2,090 | -135.2968 | 2.897 | 298.15 | 0.861 | 12.102 | -3.608 |
y.p.P.P.W | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 87 | 47 | 1,199 | 872 | -137.54467 | 7.021 | 298.15 | 1.258 | 10.87 | -3.241 |
A.C.MeQ.W.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 87 | 44 | 4,433 | 2,303 | -134.52049 | 42.862 | 298.15 | 0.475 | 12.096 | -3.607 |
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