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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.L.T.Y.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 94 | 48 | 3,421 | 1,457 | -144.64629 | 28.296 | 298.15 | 0.513 | 12.762 | -3.805 |
MeS.MeN.t.t.I | 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](CC(N)=O)N(C)C(=O)[C@H](CO)N(C)C1=O | 5 | 78 | 38 | 2,401 | 457 | -124.00767 | 42.875 | 298.15 | 0.532 | 11.459 | -3.416 |
G.V.L.MeN.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 75 | 35 | 2,970 | 277 | -111.81134 | 20.015 | 298.15 | 0.466 | 12.783 | -3.811 |
G.I.P.G.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 61 | 31 | 920 | 315 | -98.1274 | 19.818 | 298.15 | 0.562 | 9.463 | -2.821 |
Y.T.G.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 44 | 3,376 | 2,151 | -131.97337 | 8.624 | 298.15 | 0.672 | 13.512 | -4.029 |
T.Mew.Mew.y.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 96 | 53 | 2,443 | 1,245 | -154.60487 | 36.919 | 298.15 | 0.58 | 10.465 | -3.12 |
I.F.A.V.Y | 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)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 43 | 4,007 | 1,663 | -129.66657 | 23.248 | 298.15 | 0.727 | 13.588 | -4.051 |
L.MeW.F.S.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 94 | 49 | 5,088 | 2,322 | -147.06131 | 33.665 | 298.15 | 0.719 | 12.89 | -3.843 |
P.L.C.Mey.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 82 | 42 | 1,329 | 423 | -129.85003 | 18.593 | 298.15 | 0.593 | 11.796 | -3.517 |
N.G.P.Q.W | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 42 | 456 | 456 | -127.26185 | 7.36 | 298.15 | 1.088 | 8.83 | -2.633 |
P.V.S.T.Y | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 39 | 886 | 332 | -121.89846 | 85.621 | 298.15 | 0.299 | 7.998 | -2.385 |
T.F.f.A.f | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 84 | 45 | 2,207 | 885 | -131.88223 | 36.586 | 298.15 | 0.679 | 11.786 | -3.514 |
A.G.MeT.A.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 5 | 68 | 36 | 1,013 | 291 | -109.84444 | 40.781 | 298.15 | 0.422 | 11.079 | -3.303 |
S.Q.Q.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 39 | 1,242 | 654 | -126.4385 | 33.778 | 298.15 | 0.399 | 10.04 | -2.993 |
c.Y.W.P.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 92 | 48 | 2,079 | 1,053 | -142.81396 | 18.566 | 298.15 | 0.676 | 11.424 | -3.406 |
V.Y.I.i.P | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 89 | 42 | 4,843 | 1,763 | -129.60545 | 25.1 | 298.15 | 0.523 | 14.287 | -4.26 |
Mei.P.MeY.Q.F | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 97 | 49 | 4,765 | 1,796 | -147.82083 | 24.201 | 298.15 | 0.496 | 13.25 | -3.951 |
I.f.y.Mey.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 108 | 58 | 3,428 | 1,640 | -168.09706 | 55.663 | 298.15 | 0.459 | 11.564 | -3.448 |
n.N.W.MeT.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 86 | 47 | 522 | 192 | -145.17236 | 35.01 | 298.15 | 0.63 | 8.559 | -2.552 |
T.F.c.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 40 | 741 | 369 | -125.41333 | 32.578 | 298.15 | 0.521 | 9.214 | -2.747 |
W.V.T.N.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 45 | 142 | 34 | -138.67698 | 89.258 | 298.15 | 0.161 | 7.31 | -2.18 |
Q.Q.N.Mes.F | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CO | 5 | 82 | 44 | 802 | 444 | -137.42463 | 19.597 | 298.15 | 0.444 | 8.286 | -2.471 |
l.MeG.A.l.MeI | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N1C | 5 | 80 | 35 | 7,777 | 2,207 | -111.64617 | 17.164 | 298.15 | 0.607 | 14.615 | -4.358 |
L.q.V.N.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 77 | 38 | 1,975 | 1,133 | -121.55616 | 33.033 | 298.15 | 0.386 | 11.815 | -3.523 |
N.L.n.F.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 81 | 43 | 1,788 | 978 | -133.35719 | 16.658 | 298.15 | 0.587 | 11.269 | -3.36 |
T.MeT.W.MeY.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 98 | 50 | 5,720 | 2,353 | -151.8785 | 11.96 | 298.15 | 0.499 | 13.699 | -4.084 |
P.F.MeV.A.T | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 77 | 38 | 1,357 | 96 | -116.92703 | 42.922 | 298.15 | 0.32 | 12.926 | -3.854 |
MeA.F.MeA.C.Mew | C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 84 | 44 | 5,797 | 1,835 | -130.243 | 10.345 | 298.15 | 0.657 | 14.072 | -4.195 |
N.W.V.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 83 | 42 | 2,684 | 846 | -128.10835 | 24.96 | 298.15 | 0.621 | 11.719 | -3.494 |
MeF.Meq.Mei.T.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 44 | 5,041 | 1,579 | -137.17371 | 47.745 | 298.15 | 0.516 | 13.236 | -3.946 |
Q.q.Meq.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 39 | 481 | 125 | -125.70662 | 85.445 | 298.15 | 0.325 | 5.765 | -1.719 |
Q.G.S.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 38 | 643 | 230 | -118.09527 | 30.495 | 298.15 | 0.501 | 9.777 | -2.915 |
S.P.C.MeC.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CS | 5 | 61 | 32 | 1,153 | 750 | -102.26984 | 8.557 | 298.15 | 1.086 | 10.708 | -3.193 |
A.C.A.MeF.MeF | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 40 | 2,208 | 194 | -119.33616 | 8.276 | 298.15 | 0.388 | 14.17 | -4.225 |
Mev.A.MeL.V.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 89 | 38 | 7,033 | 454 | -121.15007 | 36.508 | 298.15 | 0.408 | 15.562 | -4.64 |
A.L.V.L.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 75 | 34 | 6,875 | 2,862 | -108.55937 | 14.994 | 298.15 | 0.979 | 14.182 | -4.228 |
A.i.i.I.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 77 | 34 | 5,829 | 1,732 | -108.47791 | 25.249 | 298.15 | 0.446 | 14.87 | -4.434 |
L.Y.S.S.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 39 | 1,563 | 810 | -123.80694 | 17.58 | 298.15 | 0.492 | 10.844 | -3.233 |
n.F.I.MeN.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 84 | 43 | 5,090 | 2,457 | -134.08865 | 11.002 | 298.15 | 0.462 | 13.704 | -4.086 |
w.P.l.MeT.F | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 94 | 48 | 2,138 | 919 | -142.72929 | 21.415 | 298.15 | 0.487 | 12.42 | -3.703 |
N.N.A.P.Q | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 37 | 285 | 169 | -117.45866 | 24.311 | 298.15 | 0.685 | 7.288 | -2.173 |
G.L.C.F.G | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 64 | 33 | 2,343 | 1,546 | -101.27402 | 6.193 | 298.15 | 0.897 | 12.396 | -3.696 |
Met.L.n.F.L | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 89 | 43 | 5,238 | 2,875 | -133.93297 | 70.327 | 298.15 | 0.308 | 12.646 | -3.77 |
G.W.Mei.Mew.W | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 104 | 56 | 4,039 | 1,786 | -160.53598 | 10.312 | 298.15 | 0.621 | 13.534 | -4.035 |
S.S.G.Mey.W | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 77 | 43 | 652 | 415 | -129.70177 | 17.045 | 298.15 | 0.795 | 8.361 | -2.493 |
MeA.A.n.MeG.Mev | CC(C)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N(C)CC(=O)N1C | 5 | 66 | 32 | 2,078 | 167 | -102.3076 | 70.917 | 298.15 | 0.421 | 11.781 | -3.512 |
T.P.C.Mes.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 41 | 1,032 | 555 | -125.64395 | 21.263 | 298.15 | 0.74 | 10.118 | -3.017 |
Y.V.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 37 | 2,602 | 1,054 | -115.67713 | 21.435 | 298.15 | 0.344 | 11.857 | -3.535 |
Mei.I.Mei.Meq.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 104 | 48 | 7,846 | 2,002 | -149.77322 | 29.18 | 298.15 | 0.36 | 13.858 | -4.132 |
W.N.Y.A.S | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 45 | 927 | 618 | -135.30411 | 11.082 | 298.15 | 0.515 | 9.657 | -2.879 |
Mel.V.Mel.V.W | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 100 | 46 | 8,651 | 3,516 | -140.6169 | 48.073 | 298.15 | 0.408 | 14.345 | -4.277 |
P.W.W.L.w | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 105 | 57 | 3,301 | 2,184 | -162.70183 | 5.789 | 298.15 | 0.837 | 12.827 | -3.824 |
Mel.I.I.T.A | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 37 | 9,839 | 3,948 | -118.87895 | 13.952 | 298.15 | 0.78 | 14.947 | -4.456 |
W.T.A.W.P | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 47 | 597 | 284 | -137.80455 | 14.849 | 298.15 | 0.566 | 10.051 | -2.997 |
I.MeV.Meq.MeY.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 106 | 52 | 3,617 | 679 | -159.24209 | 75.537 | 298.15 | 0.1 | 13.807 | -4.117 |
A.Y.L.G.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 81 | 43 | 2,797 | 1,754 | -127.90869 | 26.528 | 298.15 | 0.79 | 11.97 | -3.569 |
P.l.MeY.l.t | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 90 | 43 | 7,865 | 3,912 | -133.6727 | 1.854 | 298.15 | 0.747 | 14.991 | -4.47 |
T.W.Y.Y.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 49 | 703 | 460 | -144.6096 | 34.553 | 298.15 | 0.615 | 9.079 | -2.707 |
MeS.Y.F.C.l | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C1=O | 5 | 85 | 44 | 2,679 | 1,156 | -133.8126 | 4.313 | 298.15 | 0.554 | 13.477 | -4.018 |
S.Y.Y.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 5 | 85 | 48 | 1,256 | 823 | -145.0042 | 11.6 | 298.15 | 0.972 | 10.291 | -3.068 |
Mev.MeY.Q.Mev.MeG | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)CC(=O)N1C | 5 | 89 | 43 | 7,236 | 1,375 | -133.93868 | 17.933 | 298.15 | 0.568 | 14.509 | -4.326 |
P.MeL.F.Y.C | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 88 | 45 | 2,939 | 1,575 | -135.07028 | 31.584 | 298.15 | 0.774 | 11.941 | -3.56 |
C.G.G.V.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 63 | 30 | 3,044 | 1,021 | -95.88706 | 24.075 | 298.15 | 0.641 | 11.729 | -3.497 |
n.T.N.l.V | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 38 | 2,026 | 587 | -122.37964 | 54.392 | 298.15 | 0.403 | 11.137 | -3.32 |
MeA.MeA.A.MeA.Q | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 5 | 66 | 32 | 1,697 | 62 | -102.31011 | 99.575 | 298.15 | 0.016 | 12.075 | -3.6 |
Met.V.G.I.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 36 | 1,590 | 438 | -115.87951 | 86.731 | 298.15 | 0.109 | 11.54 | -3.441 |
G.Q.L.A.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 67 | 33 | 1,179 | 389 | -104.46525 | 24.551 | 298.15 | 0.402 | 10.364 | -3.09 |
P.V.C.Men.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 72 | 36 | 2,344 | 596 | -113.03519 | 19.277 | 298.15 | 0.885 | 12.369 | -3.688 |
L.G.G.I.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 71 | 32 | 3,785 | 1,923 | -102.14124 | 33.798 | 298.15 | 0.672 | 13.009 | -3.879 |
f.L.W.A.S | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 44 | 3,357 | 2,003 | -131.06358 | 14.576 | 298.15 | 0.705 | 12.499 | -3.727 |
G.A.I.Y.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 68 | 35 | 2,325 | 1,068 | -109.33846 | 13.656 | 298.15 | 0.516 | 12.503 | -3.728 |
L.N.G.N.V | 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](CC(N)=O)NC1=O | 5 | 70 | 35 | 1,079 | 437 | -111.9723 | 61.411 | 298.15 | 0.282 | 10.32 | -3.077 |
L.V.MeQ.Mev.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 39 | 7,697 | 1,532 | -124.5611 | 13.853 | 298.15 | 0.806 | 15.3 | -4.562 |
G.A.Meq.Q.P | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 68 | 35 | 956 | 319 | -110.96335 | 55.994 | 298.15 | 0.687 | 7.818 | -2.331 |
f.T.P.C.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 45 | 1,209 | 810 | -133.30494 | 26.912 | 298.15 | 1.158 | 10.045 | -2.995 |
S.A.L.N.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 33 | 463 | 161 | -107.27159 | 38.358 | 298.15 | 0.201 | 9.122 | -2.72 |
Y.Y.A.V.MeW | CC(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)N(C)C1=O | 5 | 95 | 51 | 2,741 | 1,116 | -150.04695 | 40.828 | 298.15 | 0.489 | 11.01 | -3.283 |
T.W.T.A.F | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 44 | 1,507 | 701 | -131.96784 | 50.196 | 298.15 | 0.56 | 10.652 | -3.176 |
W.V.Mey.Y.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 102 | 55 | 3,648 | 2,194 | -162.87379 | 25.399 | 298.15 | 0.712 | 12.166 | -3.627 |
P.Mew.MeL.Mes.MeG | CC(C)C[C@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)CC(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 87 | 43 | 6,808 | 1,534 | -130.99675 | 23.133 | 298.15 | 0.853 | 14.927 | -4.451 |
A.G.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)CNC1=O | 5 | 52 | 27 | 712 | 217 | -87.28943 | 38.942 | 298.15 | 0.318 | 9.333 | -2.783 |
P.Mec.y.Men.s | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H]1CC(N)=O | 5 | 77 | 41 | 2,089 | 1,039 | -127.57491 | 28.024 | 298.15 | 0.648 | 9.936 | -2.963 |
q.C.q.MeG.Mef | CN1CC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C1=O | 5 | 78 | 41 | 1,409 | 462 | -126.94553 | 34.427 | 298.15 | 0.719 | 10.27 | -3.062 |
W.G.P.Mef.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 44 | 412 | 90 | -130.05687 | 53.33 | 298.15 | 0.554 | 8.846 | -2.637 |
I.G.S.Q.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 70 | 34 | 1,457 | 540 | -109.53835 | 49.446 | 298.15 | 0.246 | 10.63 | -3.169 |
C.MeG.P.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CS)NC1=O | 5 | 59 | 31 | 526 | 158 | -98.21641 | 21.803 | 298.15 | 0.441 | 8.637 | -2.575 |
F.W.S.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 43 | 2,474 | 1,670 | -127.89245 | 12.184 | 298.15 | 0.804 | 12.117 | -3.613 |
Q.Met.L.Meq.A | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 83 | 40 | 5,087 | 2,257 | -128.70772 | 47.213 | 298.15 | 0.602 | 12.421 | -3.703 |
Men.A.I.T.w | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 43 | 3,218 | 1,233 | -132.17733 | 36.421 | 298.15 | 0.693 | 12.557 | -3.744 |
V.MeQ.V.MeQ.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 91 | 42 | 7,473 | 2,893 | -134.13497 | 48.135 | 298.15 | 0.493 | 13.546 | -4.039 |
G.i.n.A.n | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 64 | 33 | 1,523 | 586 | -105.63907 | 38.604 | 298.15 | 0.55 | 9.684 | -2.887 |
S.y.N.G.y | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 74 | 42 | 325 | 196 | -128.47151 | 17.308 | 298.15 | 0.617 | 8.307 | -2.477 |
G.MeW.W.MeW.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O | 5 | 99 | 55 | 4,811 | 2,438 | -158.27134 | 11.986 | 298.15 | 0.924 | 13.849 | -4.129 |
C.Meq.Y.MeW.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CCC(N)=O | 5 | 90 | 49 | 3,219 | 1,978 | -147.23517 | 6.859 | 298.15 | 0.814 | 11.916 | -3.553 |
G.Q.Y.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 2,006 | 1,105 | -123.42905 | 26.056 | 298.15 | 0.801 | 10.983 | -3.275 |
Y.Y.I.t.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 99 | 53 | 2,946 | 1,974 | -157.27481 | 11.406 | 298.15 | 0.743 | 13.024 | -3.883 |
I.l.G.c.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@@H](CC(C)C)NC1=O | 5 | 66 | 31 | 3,755 | 1,782 | -99.05672 | 11.366 | 298.15 | 0.808 | 13.907 | -4.146 |
c.A.A.MeY.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC1=O | 5 | 71 | 36 | 3,730 | 1,101 | -111.69266 | 5.602 | 298.15 | 0.794 | 14.126 | -4.212 |
F.T.V.A.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 71 | 36 | 1,424 | 374 | -112.50111 | 81.796 | 298.15 | 0.349 | 9.516 | -2.837 |
G.V.I.T.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 40 | 3,657 | 1,505 | -122.50819 | 30.722 | 298.15 | 0.596 | 12.331 | -3.676 |
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