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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.Y.N.Mey.Mec | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 84 | 46 | 3,332 | 1,927 | -140.39694 | 8.207 | 298.15 | 0.891 | 13.046 | -3.89 |
P.N.Y.W.Y | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 53 | 1,482 | 1,106 | -155.53189 | 4.496 | 298.15 | 1.083 | 11.974 | -3.57 |
N.T.Mew.Meq.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 95 | 50 | 1,487 | 417 | -154.662 | 65.905 | 298.15 | 0.365 | 10.502 | -3.131 |
MeQ.MeF.Q.L.Men | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 96 | 48 | 2,495 | 869 | -149.1872 | 44.82 | 298.15 | 0.246 | 13.351 | -3.981 |
V.Q.MeG.Q.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 37 | 959 | 228 | -119.21278 | 26.569 | 298.15 | 0.385 | 11.245 | -3.353 |
W.G.Q.a.Y | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 44 | 847 | 559 | -131.24124 | 15.213 | 298.15 | 0.713 | 9.688 | -2.888 |
Y.T.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 41 | 1,511 | 238 | -127.33876 | 25.034 | 298.15 | 0.392 | 12.82 | -3.822 |
L.n.t.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 83 | 40 | 1,971 | 710 | -128.71056 | 65.38 | 298.15 | 0.205 | 12.444 | -3.71 |
S.MeS.MeS.MeG.N | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CO)C1=O | 5 | 63 | 33 | 1,594 | 421 | -108.1596 | 26.546 | 298.15 | 0.547 | 10.941 | -3.262 |
S.Y.I.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 41 | 1,635 | 811 | -129.40271 | 14.852 | 298.15 | 0.672 | 11.131 | -3.319 |
P.MeS.V.V.C | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 71 | 34 | 2,006 | 361 | -108.44702 | 28.786 | 298.15 | 0.696 | 11.858 | -3.536 |
F.W.p.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 48 | 1,928 | 1,334 | -142.89138 | 7.508 | 298.15 | 0.708 | 11.077 | -3.303 |
a.Q.V.T.F | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 39 | 2,136 | 753 | -121.2677 | 39.426 | 298.15 | 0.821 | 11.715 | -3.493 |
S.W.S.G.S | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N1 | 5 | 64 | 36 | 581 | 580 | -111.63161 | 11.351 | 298.15 | 0.996 | 7.661 | -2.284 |
a.MeT.p.a.p | C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 65 | 32 | 1,422 | 205 | -101.02555 | 31.948 | 298.15 | 0.642 | 12.151 | -3.623 |
Mev.Mef.Mef.T.P | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 93 | 46 | 3,724 | 242 | -138.14059 | 47.505 | 298.15 | 0.438 | 14.286 | -4.26 |
A.Y.f.y.MeW | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 99 | 55 | 896 | 471 | -158.60162 | 33.172 | 298.15 | 0.296 | 9.655 | -2.879 |
W.Mel.Q.MeI.MeL | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 107 | 50 | 8,888 | 3,548 | -153.43402 | 5.274 | 298.15 | 0.354 | 14.411 | -4.297 |
MeT.A.I.P.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 34 | 3,110 | 610 | -108.44951 | 20.805 | 298.15 | 0.661 | 12.659 | -3.774 |
F.N.G.Y.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 82 | 46 | 1,181 | 727 | -135.21799 | 40.481 | 298.15 | 0.993 | 8.989 | -2.68 |
P.MeA.I.L.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 78 | 35 | 3,232 | 171 | -110.63261 | 44.81 | 298.15 | 0.429 | 14.135 | -4.214 |
c.N.N.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 74 | 37 | 2,075 | 865 | -118.38754 | 12.914 | 298.15 | 0.574 | 11.732 | -3.498 |
f.A.A.f.a | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 70 | 37 | 1,398 | 463 | -109.75887 | 24.605 | 298.15 | 0.467 | 11.346 | -3.383 |
Mei.I.A.Meq.t | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 5 | 85 | 39 | 2,669 | 312 | -125.37496 | 30.602 | 298.15 | 0.424 | 12.981 | -3.87 |
MeT.Y.Q.W.W | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 103 | 57 | 2,390 | 1,700 | -167.43779 | 8.802 | 298.15 | 0.901 | 12.21 | -3.64 |
L.W.Q.W.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 53 | 1,426 | 562 | -157.23702 | 10.847 | 298.15 | 0.883 | 11.732 | -3.498 |
Y.y.Q.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 98 | 52 | 1,920 | 855 | -155.13506 | 31.98 | 298.15 | 0.694 | 11.757 | -3.505 |
V.T.Q.Q.Mew | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 47 | 901 | 350 | -145.00822 | 61.73 | 298.15 | 0.303 | 10.324 | -3.078 |
MeT.F.Mei.l.Mec | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 92 | 43 | 7,309 | 1,645 | -133.8418 | 37.014 | 298.15 | 0.59 | 14.546 | -4.337 |
T.T.P.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 38 | 1,499 | 642 | -122.10111 | 69.523 | 298.15 | 0.27 | 10.353 | -3.087 |
Mey.MeF.A.V.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 51 | 3,983 | 1,384 | -149.13208 | 45.654 | 298.15 | 0.669 | 13.093 | -3.904 |
L.A.A.V.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 69 | 32 | 1,677 | 147 | -101.13815 | 36.825 | 298.15 | 0.339 | 12.38 | -3.691 |
Y.C.C.P.Mef | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 80 | 43 | 3,235 | 1,812 | -128.81572 | 4.842 | 298.15 | 1.067 | 13.456 | -4.012 |
MeF.V.V.MeF.Mes | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 92 | 45 | 3,597 | 479 | -135.98652 | 29.061 | 298.15 | 0.422 | 14.182 | -4.228 |
Y.V.Y.MeY.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 50 | 2,289 | 1,294 | -149.62372 | 13.09 | 298.15 | 0.723 | 13.147 | -3.92 |
A.S.T.N.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 35 | 297 | 124 | -113.77214 | 68.891 | 298.15 | 0.391 | 6.415 | -1.913 |
Q.C.L.Q.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 37 | 697 | 293 | -118.38886 | 32.705 | 298.15 | 0.382 | 10.046 | -2.995 |
MeC.n.N.Q.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1CS | 5 | 73 | 40 | 148 | 82 | -128.22102 | 67.528 | 298.15 | 0.499 | 4.637 | -1.383 |
S.i.L.W.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 94 | 48 | 4,333 | 2,856 | -144.64147 | 11.746 | 298.15 | 0.727 | 11.443 | -3.412 |
C.w.I.W.T | CC[C@H](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)NC1=O | 5 | 92 | 49 | 2,087 | 1,417 | -145.22275 | 45.891 | 298.15 | 0.52 | 9.832 | -2.931 |
V.Y.W.Q.S | CC(C)[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](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 48 | 1,291 | 502 | -144.80548 | 11.066 | 298.15 | 0.744 | 12.493 | -3.725 |
N.F.V.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 42 | 1,764 | 377 | -130.02996 | 27.948 | 298.15 | 0.5 | 12.981 | -3.87 |
MeQ.i.G.P.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]2CCCN2C(=O)CNC1=O | 5 | 71 | 35 | 2,533 | 1,359 | -110.87679 | 24.486 | 298.15 | 0.762 | 11.396 | -3.398 |
V.P.I.MeL.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 87 | 38 | 6,858 | 1,862 | -120.13648 | 31.085 | 298.15 | 0.506 | 14.769 | -4.403 |
Mey.V.W.N.Y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 54 | 2,903 | 1,707 | -159.70649 | 27.993 | 298.15 | 0.556 | 11.396 | -3.398 |
C.V.a.MeA.Q | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | 5 | 67 | 33 | 1,130 | 224 | -105.5636 | 84.619 | 298.15 | 0.194 | 9.797 | -2.921 |
A.Mew.P.T.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 87 | 43 | 4,760 | 1,006 | -131.00439 | 18.039 | 298.15 | 0.445 | 13.634 | -4.065 |
F.S.Mey.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 46 | 4,570 | 2,358 | -140.06609 | 32.949 | 298.15 | 0.51 | 13.816 | -4.119 |
V.S.MeV.A.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 76 | 37 | 3,751 | 653 | -114.76701 | 23.824 | 298.15 | 0.539 | 13.595 | -4.053 |
p.L.Q.S.S | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 36 | 2,369 | 1,784 | -115.76155 | 17.723 | 298.15 | 0.938 | 10.943 | -3.263 |
G.S.T.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 62 | 31 | 1,783 | 762 | -100.85334 | 8.251 | 298.15 | 0.582 | 11.826 | -3.526 |
Men.MeC.V.Mes.W | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 85 | 44 | 1,252 | 371 | -135.41862 | 72.392 | 298.15 | 0.199 | 10.613 | -3.164 |
S.W.Y.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 94 | 48 | 2,705 | 1,460 | -144.64009 | 38.865 | 298.15 | 0.561 | 12.481 | -3.721 |
Q.Mew.W.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 96 | 52 | 1,834 | 1,004 | -155.7074 | 25.416 | 298.15 | 0.41 | 10.642 | -3.173 |
W.Q.Y.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 50 | 2,432 | 1,602 | -149.23264 | 22.227 | 298.15 | 0.645 | 10.771 | -3.212 |
l.T.P.A.Y | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 39 | 2,158 | 647 | -121.00671 | 27.998 | 298.15 | 0.56 | 12.739 | -3.798 |
w.MeS.S.t.f | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 83 | 45 | 1,339 | 731 | -136.02678 | 28.519 | 298.15 | 0.758 | 10.662 | -3.179 |
w.MeT.s.w.MeT | C[C@@H](O)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 93 | 50 | 2,678 | 1,106 | -150.10762 | 33.373 | 298.15 | 0.425 | 11.243 | -3.352 |
P.V.MeG.V.S | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 67 | 32 | 843 | 69 | -102.03828 | 69.273 | 298.15 | 0.273 | 10.625 | -3.168 |
L.F.I.Mew.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 99 | 50 | 5,663 | 2,180 | -149.32792 | 2.192 | 298.15 | 0.8 | 13.453 | -4.011 |
G.Mel.L.S.T | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 34 | 4,762 | 1,835 | -110.27554 | 22.783 | 298.15 | 0.574 | 11.862 | -3.537 |
n.MeI.G.A.A | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 63 | 31 | 718 | 28 | -99.14525 | 37.608 | 298.15 | 0.289 | 11.828 | -3.527 |
T.MeF.F.F.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 104 | 56 | 6,318 | 2,782 | -160.84251 | 13.76 | 298.15 | 0.727 | 14.469 | -4.314 |
S.Mev.W.N.Meq | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 88 | 46 | 1,090 | 387 | -141.84003 | 72.78 | 298.15 | 0.353 | 10.104 | -3.012 |
W.G.G.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 37 | 1,269 | 772 | -111.09735 | 21.559 | 298.15 | 0.94 | 10.563 | -3.149 |
C.F.Q.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 42 | 791 | 357 | -130.10969 | 23.012 | 298.15 | 0.517 | 10.155 | -3.028 |
V.F.T.Y.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 43 | 1,594 | 633 | -131.46707 | 39.593 | 298.15 | 0.447 | 10.604 | -3.162 |
Y.MeG.Q.V.MeG | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 5 | 74 | 38 | 3,865 | 1,191 | -118.11041 | 13.621 | 298.15 | 0.815 | 13.446 | -4.009 |
P.Mey.Y.MeC.V | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 89 | 46 | 3,688 | 925 | -139.15225 | 23.432 | 298.15 | 0.667 | 13.037 | -3.887 |
V.F.N.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 41 | 1,936 | 377 | -125.69187 | 26.582 | 298.15 | 0.547 | 13.088 | -3.902 |
W.a.G.Mew.s | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O | 5 | 79 | 44 | 1,363 | 791 | -129.30689 | 8.24 | 298.15 | 0.66 | 11.534 | -3.439 |
F.P.MeI.S.MeA | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 80 | 39 | 4,110 | 662 | -120.08354 | 19.86 | 298.15 | 0.521 | 13.366 | -3.985 |
S.I.W.V.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 39 | 2,348 | 1,188 | -119.33861 | 38.714 | 298.15 | 0.534 | 11.097 | -3.309 |
Y.T.T.L.A | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 78 | 39 | 1,574 | 442 | -122.91733 | 42.138 | 298.15 | 0.396 | 11.51 | -3.432 |
T.G.Y.I.G | 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)CNC1=O | 5 | 68 | 35 | 2,605 | 1,500 | -109.33897 | 20.906 | 298.15 | 0.791 | 12.071 | -3.599 |
G.S.A.N.W | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 37 | 719 | 486 | -113.16716 | 22.212 | 298.15 | 0.824 | 7.934 | -2.366 |
G.MeC.C.MeC.P | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]1CS | 5 | 60 | 31 | 1,943 | 1,028 | -98.2 | 9.489 | 298.15 | 0.788 | 11.683 | -3.483 |
Q.N.MeS.MeV.A | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 74 | 37 | 1,418 | 264 | -119.20498 | 71.359 | 298.15 | 0.378 | 10.168 | -3.032 |
Mel.N.P.N.Q | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 81 | 41 | 1,739 | 597 | -130.12982 | 30.316 | 298.15 | 0.524 | 10.674 | -3.182 |
W.Q.C.MeW.F | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 99 | 55 | 1,053 | 628 | -159.3755 | 27.5 | 298.15 | 0.678 | 8.396 | -2.503 |
L.MeN.Y.C.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 84 | 42 | 1,940 | 767 | -130.85827 | 25.16 | 298.15 | 0.678 | 12.432 | -3.707 |
S.A.Y.Q.T | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 39 | 1,091 | 457 | -123.07472 | 15.776 | 298.15 | 0.497 | 9.908 | -2.954 |
N.W.Y.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 49 | 760 | 475 | -148.13891 | 20.94 | 298.15 | 0.646 | 8.827 | -2.632 |
Y.F.A.G.W | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 82 | 46 | 2,713 | 1,723 | -133.29516 | 5.808 | 298.15 | 1.076 | 13.124 | -3.913 |
MeT.Men.W.w.F | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 102 | 56 | 1,857 | 750 | -163.3664 | 21.379 | 298.15 | 0.564 | 12.642 | -3.769 |
T.W.P.F.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 46 | 692 | 321 | -135.381 | 27.013 | 298.15 | 0.875 | 9.092 | -2.711 |
S.p.P.G.t | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 60 | 31 | 559 | 324 | -98.7607 | 16.033 | 298.15 | 0.838 | 8.628 | -2.572 |
MeC.Mec.N.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 5 | 79 | 41 | 3,172 | 1,075 | -127.77236 | 26.593 | 298.15 | 0.512 | 12.63 | -3.766 |
V.G.F.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 72 | 35 | 2,345 | 699 | -107.5327 | 37.914 | 298.15 | 0.494 | 13.039 | -3.888 |
S.N.I.C.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 35 | 1,614 | 812 | -113.68398 | 17.14 | 298.15 | 0.631 | 10.713 | -3.194 |
A.N.MeC.i.w | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 2,589 | 1,302 | -128.18682 | 30.146 | 298.15 | 0.621 | 12.023 | -3.585 |
G.G.A.Mev.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)CNC1=O | 5 | 62 | 29 | 2,663 | 432 | -92.64178 | 26.083 | 298.15 | 0.57 | 13.2 | -3.936 |
V.I.F.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 40 | 3,213 | 812 | -124.26384 | 55.878 | 298.15 | 0.529 | 11.887 | -3.544 |
L.S.P.A.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 78 | 40 | 1,797 | 925 | -121.49836 | 23.094 | 298.15 | 0.644 | 11.536 | -3.439 |
y.w.w.Mec.C | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]1CS | 5 | 94 | 53 | 3,719 | 2,830 | -153.86982 | 6.125 | 298.15 | 1.166 | 13.01 | -3.879 |
V.Mew.Q.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 83 | 42 | 1,959 | 819 | -128.109 | 45.971 | 298.15 | 0.247 | 11.288 | -3.366 |
MeC.N.w.i.w | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 51 | 2,255 | 1,087 | -150.8186 | 10.157 | 298.15 | 0.613 | 12.547 | -3.741 |
G.I.Mev.N.Mev | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 78 | 36 | 3,164 | 395 | -114.97599 | 39.027 | 298.15 | 0.275 | 13.644 | -4.068 |
I.MeN.S.Mey.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](CC(N)=O)N(C)C1=O | 5 | 82 | 42 | 2,870 | 1,259 | -132.56492 | 39.205 | 298.15 | 0.414 | 11.203 | -3.34 |
V.A.T.S.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 58 | 29 | 1,666 | 531 | -94.44216 | 32.142 | 298.15 | 0.776 | 11.077 | -3.303 |
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