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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeW.MeW.V.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 106 | 54 | 3,299 | 799 | -160.24256 | 4.44 | 298.15 | 0.513 | 12.668 | -3.777 |
T.G.S.N.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 67 | 37 | 488 | 246 | -116.73803 | 20.422 | 298.15 | 0.341 | 7.051 | -2.102 |
Q.C.q.MeQ.F | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 5 | 85 | 45 | 520 | 186 | -139.77679 | 27.871 | 298.15 | 0.582 | 8.045 | -2.399 |
N.F.N.Y.MeV | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 88 | 47 | 1,785 | 844 | -142.65953 | 34.118 | 298.15 | 0.606 | 10.479 | -3.124 |
A.N.P.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 84 | 43 | 2,104 | 529 | -130.26432 | 13.621 | 298.15 | 0.523 | 13.399 | -3.995 |
Q.S.F.T.V | 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](CCC(N)=O)NC1=O | 5 | 78 | 40 | 1,283 | 393 | -125.332 | 43.25 | 298.15 | 0.67 | 10.382 | -3.096 |
A.MeT.S.N.W | 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]([C@@H](C)O)N(C)C1=O | 5 | 76 | 41 | 1,422 | 586 | -126.7385 | 49.374 | 298.15 | 0.636 | 9.48 | -2.826 |
Mes.i.T.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 5 | 73 | 34 | 2,130 | 835 | -110.27693 | 56.564 | 298.15 | 0.233 | 11.53 | -3.438 |
L.W.G.G.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 37 | 1,782 | 1,098 | -111.09824 | 13.904 | 298.15 | 1.117 | 12.027 | -3.586 |
W.W.F.C.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 5 | 99 | 56 | 2,664 | 2,009 | -158.2645 | 10.381 | 298.15 | 1.139 | 11.073 | -3.301 |
MeS.I.Met.MeC.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 74 | 35 | 4,951 | 1,334 | -113.518 | 22.472 | 298.15 | 0.798 | 13.409 | -3.998 |
Q.I.L.Q.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 89 | 42 | 2,853 | 773 | -135.04164 | 31.531 | 298.15 | 0.477 | 12.689 | -3.783 |
G.S.F.P.P | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N1 | 5 | 66 | 35 | 433 | 279 | -106.41012 | 11.447 | 298.15 | 0.768 | 8.257 | -2.462 |
F.Q.P.V.MeC | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 81 | 41 | 1,322 | 345 | -125.76778 | 41.049 | 298.15 | 0.407 | 10.457 | -3.118 |
MeC.N.MeG.A.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N1C | 5 | 70 | 34 | 3,445 | 690 | -108.71594 | 19.804 | 298.15 | 0.502 | 12.625 | -3.764 |
Q.L.A.MeS.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 5 | 79 | 37 | 6,909 | 2,923 | -119.04132 | 9.59 | 298.15 | 0.863 | 13.862 | -4.133 |
L.Meq.Mef.p.Mes | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 90 | 44 | 3,357 | 1,280 | -136.07573 | 58.56 | 298.15 | 0.352 | 11.836 | -3.529 |
y.V.G.I.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 39 | 2,954 | 1,562 | -121.27555 | 28.34 | 298.15 | 0.457 | 11.683 | -3.483 |
a.G.a.C.Mel | CC(C)C[C@@H]1C(=O)N[C@H](C)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 60 | 29 | 2,372 | 471 | -92.72602 | 51.686 | 298.15 | 0.643 | 11.777 | -3.511 |
W.C.c.Q.L | CC(C)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 | 82 | 43 | 768 | 196 | -131.44059 | 41.818 | 298.15 | 0.794 | 8.759 | -2.611 |
Met.V.C.F.MeG | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 37 | 3,546 | 1,006 | -114.84802 | 14.086 | 298.15 | 0.523 | 14.14 | -4.216 |
V.A.F.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 72 | 35 | 2,028 | 649 | -107.53628 | 57.526 | 298.15 | 0.362 | 11.177 | -3.332 |
I.N.W.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 89 | 44 | 3,350 | 838 | -134.4425 | 31.689 | 298.15 | 0.767 | 11.54 | -3.441 |
t.t.S.Men.A | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 66 | 34 | 1,220 | 326 | -111.34341 | 72.224 | 298.15 | 0.351 | 10.079 | -3.005 |
S.Q.P.S.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 5 | 75 | 37 | 1,516 | 838 | -118.92668 | 63.601 | 298.15 | 0.615 | 9.101 | -2.713 |
F.Y.I.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 48 | 913 | 343 | -145.82834 | 20.616 | 298.15 | 0.454 | 11.688 | -3.485 |
Mef.Q.T.S.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 48 | 1,206 | 456 | -144.79711 | 28.296 | 298.15 | 0.638 | 9.883 | -2.947 |
N.A.MeY.Y.MeY | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 93 | 51 | 3,278 | 996 | -152.87355 | 13.384 | 298.15 | 0.742 | 14.069 | -4.195 |
a.A.S.a.V | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O | 5 | 57 | 28 | 1,487 | 314 | -90.38192 | 18.709 | 298.15 | 0.389 | 11.75 | -3.503 |
V.L.n.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 91 | 47 | 3,618 | 2,100 | -143.40932 | 18.186 | 298.15 | 0.7 | 13.332 | -3.975 |
Mey.T.MeL.p.N | CC(C)C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 88 | 44 | 2,408 | 632 | -137.00477 | 17.909 | 298.15 | 0.36 | 13.113 | -3.91 |
G.A.I.Mey.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 74 | 37 | 3,330 | 1,309 | -115.67588 | 26.913 | 298.15 | 0.404 | 12.705 | -3.788 |
S.C.W.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 45 | 1,367 | 853 | -135.2196 | 24.23 | 298.15 | 0.724 | 10.749 | -3.205 |
MeT.T.S.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 71 | 34 | 2,633 | 596 | -111.17862 | 39.158 | 298.15 | 0.762 | 11.879 | -3.542 |
W.G.W.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 49 | 191 | 190 | -144.5676 | 15.891 | 298.15 | 0.815 | 6.386 | -1.904 |
MeY.L.Men.V.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 90 | 45 | 5,718 | 2,039 | -140.43686 | 35.276 | 298.15 | 0.587 | 12.548 | -3.741 |
G.MeW.A.A.N | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 37 | 352 | 141 | -112.27619 | 85.914 | 298.15 | 0.302 | 7.264 | -2.166 |
Men.F.W.S.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 5 | 83 | 46 | 1,821 | 1,290 | -138.4529 | 17.857 | 298.15 | 1.096 | 10.654 | -3.177 |
G.N.s.F.W | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 5 | 76 | 43 | 989 | 801 | -128.05693 | 19.642 | 298.15 | 0.991 | 7.932 | -2.365 |
W.F.I.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 103 | 53 | 4,310 | 2,319 | -155.46393 | 23.647 | 298.15 | 0.433 | 13.113 | -3.91 |
T.G.y.i.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 1,710 | 595 | -117.83531 | 24.207 | 298.15 | 0.754 | 11.571 | -3.45 |
T.MeT.I.Mec.W | 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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 88 | 44 | 4,644 | 2,610 | -136.15548 | 14.909 | 298.15 | 0.671 | 13.088 | -3.902 |
F.S.N.Y.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 43 | 531 | 367 | -131.62547 | 23.301 | 298.15 | 0.577 | 7.582 | -2.261 |
Mel.MeQ.I.Mei.P | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 97 | 43 | 6,087 | 1,741 | -136.12939 | 77.579 | 298.15 | 0.154 | 14.233 | -4.244 |
Mev.P.W.T.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 90 | 44 | 4,681 | 1,154 | -134.16167 | 31.792 | 298.15 | 0.504 | 13.67 | -4.076 |
W.S.Mew.A.Q | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 49 | 1,480 | 863 | -145.30304 | 27.316 | 298.15 | 0.733 | 9.398 | -2.802 |
P.S.Q.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 1,038 | 552 | -115.76109 | 30.429 | 298.15 | 0.468 | 8.298 | -2.474 |
L.S.F.G.p | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 36 | 2,540 | 1,459 | -110.58886 | 8.371 | 298.15 | 0.79 | 12.335 | -3.678 |
MeL.Mew.Y.Mei.Mes | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 106 | 52 | 6,555 | 1,897 | -157.30811 | 57.755 | 298.15 | 0.551 | 13.227 | -3.944 |
I.L.G.W.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 76 | 38 | 3,168 | 1,895 | -115.27159 | 25.405 | 298.15 | 0.788 | 13.168 | -3.926 |
MeQ.MeY.P.MeY.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 96 | 50 | 4,169 | 1,454 | -152.78483 | 10.908 | 298.15 | 0.441 | 13.93 | -4.153 |
Q.C.F.F.MeG | CN1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O | 5 | 78 | 42 | 1,232 | 672 | -125.83254 | 20.306 | 298.15 | 0.684 | 10.396 | -3.099 |
Y.A.C.Q.P | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 39 | 681 | 353 | -120.34764 | 16.438 | 298.15 | 0.886 | 9.309 | -2.775 |
P.T.Y.A.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)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 39 | 1,202 | 207 | -121.00581 | 15.828 | 298.15 | 0.434 | 12.536 | -3.738 |
s.MeV.W.MeT.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N1C | 5 | 92 | 48 | 3,325 | 1,556 | -145.53755 | 22.502 | 298.15 | 0.513 | 13.305 | -3.967 |
C.G.T.N.C | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 57 | 31 | 1,319 | 1,000 | -100.19716 | 5.571 | 298.15 | 0.878 | 10.052 | -2.997 |
V.Y.f.s.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 42 | 2,199 | 1,439 | -127.47839 | 11.411 | 298.15 | 0.85 | 12.096 | -3.606 |
Mey.w.L.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 99 | 49 | 6,110 | 1,840 | -146.91069 | 29.565 | 298.15 | 0.565 | 14.588 | -4.349 |
Mes.Mei.S.C.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 80 | 37 | 3,220 | 821 | -119.84473 | 52.109 | 298.15 | 0.26 | 12.23 | -3.647 |
Meq.F.Y.W.MeC | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 5 | 99 | 54 | 2,728 | 1,585 | -158.87771 | 9.228 | 298.15 | 0.968 | 12.551 | -3.742 |
P.C.S.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 68 | 33 | 2,057 | 646 | -105.27605 | 31.996 | 298.15 | 0.636 | 12.405 | -3.698 |
Q.MeA.n.f.w | C[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 88 | 48 | 877 | 299 | -143.16542 | 45.068 | 298.15 | 0.446 | 8.82 | -2.63 |
V.L.P.S.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 84 | 42 | 1,412 | 509 | -127.83863 | 43.831 | 298.15 | 0.406 | 11.319 | -3.375 |
F.A.T.L.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 70 | 35 | 2,581 | 919 | -108.43437 | 45.011 | 298.15 | 0.727 | 11.668 | -3.479 |
Y.P.C.l.l | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 84 | 41 | 4,425 | 1,896 | -126.51774 | 14.209 | 298.15 | 0.911 | 12.873 | -3.838 |
I.G.MeQ.C.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC1=O | 5 | 77 | 39 | 1,558 | 577 | -120.44392 | 28.557 | 298.15 | 0.598 | 11.611 | -3.462 |
MeG.P.V.I.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 73 | 34 | 2,121 | 356 | -108.37378 | 30.521 | 298.15 | 0.517 | 12.957 | -3.863 |
T.A.P.W.a | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 38 | 2,306 | 898 | -115.16909 | 11.831 | 298.15 | 0.973 | 12.738 | -3.798 |
T.V.Y.Y.F | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 49 | 1,733 | 965 | -146.36808 | 43.281 | 298.15 | 0.54 | 10.645 | -3.174 |
I.Q.n.L.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 40 | 1,810 | 476 | -127.81121 | 72.092 | 298.15 | 0.222 | 12.489 | -3.724 |
N.f.Meq.T.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 88 | 47 | 1,326 | 582 | -142.65406 | 33.448 | 298.15 | 0.669 | 11.033 | -3.289 |
P.G.C.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 37 | 158 | 109 | -113.10409 | 35.664 | 298.15 | 0.671 | 5.674 | -1.692 |
MeQ.MeV.MeQ.MeT.Y | CC(C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 97 | 48 | 5,593 | 1,628 | -150.82517 | 42.707 | 298.15 | 0.409 | 13.798 | -4.114 |
F.C.F.P.Mes | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CO | 5 | 79 | 42 | 2,397 | 1,201 | -125.55506 | 9.1 | 298.15 | 1.045 | 12.836 | -3.827 |
F.F.Y.W.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 5 | 96 | 54 | 2,051 | 1,423 | -155.41661 | 15.355 | 298.15 | 0.947 | 11.025 | -3.287 |
L.T.S.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 37 | 1,815 | 699 | -119.94075 | 64.074 | 298.15 | 0.283 | 11.571 | -3.45 |
c.T.c.Y.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 5 | 81 | 45 | 1,831 | 1,484 | -135.30542 | 25.756 | 298.15 | 1.189 | 10.238 | -3.052 |
T.F.Q.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 42 | 2,887 | 1,196 | -130.76731 | 63.146 | 298.15 | 0.25 | 12.362 | -3.686 |
s.W.s.MeF.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC1=O | 5 | 79 | 43 | 1,038 | 538 | -128.79522 | 43.261 | 298.15 | 0.431 | 8.851 | -2.639 |
W.V.C.G.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 79 | 43 | 1,450 | 976 | -127.98799 | 24.164 | 298.15 | 1.102 | 10.864 | -3.239 |
N.P.G.W.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 39 | 498 | 496 | -118.49036 | 32.856 | 298.15 | 1.489 | 7.202 | -2.147 |
Q.Y.N.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 50 | 482 | 280 | -151.3054 | 30.351 | 298.15 | 0.871 | 7.471 | -2.227 |
F.C.Q.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 2,288 | 1,435 | -133.27129 | 12.853 | 298.15 | 0.793 | 11.977 | -3.571 |
N.S.S.N.C | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 61 | 34 | 175 | 174 | -110.67947 | 24.951 | 298.15 | 0.541 | 4.57 | -1.363 |
q.Mel.Mes.Q.V | CC(C)C[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 86 | 41 | 2,357 | 534 | -131.87425 | 56.341 | 298.15 | 0.217 | 12.602 | -3.757 |
S.MeS.n.MeS.n | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1CO | 5 | 67 | 36 | 1,101 | 527 | -117.82934 | 36.029 | 298.15 | 0.688 | 8.697 | -2.593 |
C.MeG.Y.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 37 | 823 | 257 | -114.74953 | 15.851 | 298.15 | 0.653 | 10.606 | -3.162 |
T.F.L.A.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 77 | 38 | 1,019 | 136 | -116.93022 | 23.076 | 298.15 | 0.348 | 12.598 | -3.756 |
Meq.T.f.Mei.Meq | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 96 | 47 | 3,347 | 1,208 | -146.74869 | 43.947 | 298.15 | 0.459 | 12.665 | -3.776 |
I.MeG.A.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CN(C)C1=O | 5 | 64 | 31 | 888 | 96 | -98.86879 | 40.511 | 298.15 | 0.448 | 10.574 | -3.153 |
Mec.L.T.S.s | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 34 | 3,608 | 1,590 | -111.25093 | 26.274 | 298.15 | 0.873 | 12.195 | -3.636 |
S.L.W.MeL.c | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 43 | 2,920 | 1,588 | -132.09105 | 22.394 | 298.15 | 0.534 | 12.793 | -3.814 |
L.S.G.P.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 70 | 33 | 2,536 | 1,235 | -105.2001 | 21.092 | 298.15 | 0.669 | 12.61 | -3.76 |
Q.C.L.MeW.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 96 | 47 | 5,039 | 2,305 | -144.02182 | 31.619 | 298.15 | 0.345 | 12.604 | -3.758 |
P.S.I.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 75 | 39 | 641 | 334 | -118.3301 | 11.802 | 298.15 | 0.639 | 10.749 | -3.205 |
t.t.G.Y.MeL | CC(C)C[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 78 | 39 | 1,909 | 405 | -122.91404 | 82.597 | 298.15 | 0.317 | 9.882 | -2.946 |
l.Mew.T.c.W | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 95 | 50 | 4,394 | 2,837 | -148.39184 | 16.318 | 298.15 | 0.828 | 13.429 | -4.004 |
P.N.N.I.C | 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)[C@H](CS)NC1=O | 5 | 72 | 37 | 693 | 229 | -117.37902 | 25.988 | 298.15 | 0.606 | 9.075 | -2.706 |
V.MeV.C.F.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 87 | 44 | 5,844 | 2,209 | -132.91222 | 10.869 | 298.15 | 0.706 | 14.139 | -4.216 |
MeG.y.A.S.MeF | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 75 | 40 | 1,638 | 425 | -121.06233 | 24.083 | 298.15 | 0.672 | 12.357 | -3.684 |
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