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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
N.MeG.Mec.Y.S | CN1CC(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C1=O | 5 | 70 | 38 | 2,229 | 1,102 | -119.08294 | 21.523 | 298.15 | 0.889 | 11.409 | -3.401 |
MeQ.G.Y.MeW.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 94 | 49 | 5,184 | 2,746 | -147.06825 | 18.581 | 298.15 | 0.875 | 13.997 | -4.173 |
W.T.T.P.L | 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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 43 | 2,977 | 1,405 | -131.90237 | 13.13 | 298.15 | 0.666 | 12.929 | -3.855 |
G.Mey.y.A.G | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)CNC1=O | 5 | 69 | 38 | 2,076 | 847 | -114.74152 | 10.323 | 298.15 | 0.671 | 12.602 | -3.757 |
W.n.S.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 42 | 2,783 | 1,624 | -129.90514 | 29.537 | 298.15 | 0.793 | 10.585 | -3.156 |
P.I.A.W.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 87 | 44 | 1,453 | 686 | -133.42627 | 62.921 | 298.15 | 0.255 | 10.501 | -3.131 |
S.MeW.y.y.C | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 91 | 51 | 1,269 | 706 | -151.02095 | 15 | 298.15 | 1.025 | 11.068 | -3.3 |
F.Met.Mew.S.S | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 86 | 46 | 3,309 | 1,683 | -139.18757 | 16.55 | 298.15 | 1.039 | 12.68 | -3.78 |
MeA.S.C.Mei.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 71 | 34 | 3,326 | 1,160 | -110.35523 | 35.791 | 298.15 | 0.504 | 13.155 | -3.922 |
MeC.i.W.i.MeC | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 44 | 6,991 | 4,357 | -134.43645 | 34.998 | 298.15 | 0.698 | 12.834 | -3.827 |
Y.T.W.L.f | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 98 | 52 | 3,385 | 1,913 | -153.20147 | 26.289 | 298.15 | 0.915 | 13.229 | -3.944 |
S.C.S.W.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 5 | 77 | 43 | 1,191 | 1,014 | -128.87108 | 5.858 | 298.15 | 1.182 | 9.6 | -2.862 |
C.L.G.Mev.a | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC1=O | 5 | 66 | 31 | 3,351 | 1,050 | -99.05641 | 13.313 | 298.15 | 0.551 | 13.805 | -4.116 |
I.Mev.A.Q.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 84 | 38 | 4,878 | 740 | -121.31423 | 42.828 | 298.15 | 0.225 | 13.351 | -3.981 |
c.c.P.F.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 70 | 37 | 1,314 | 866 | -113.92014 | 10.306 | 298.15 | 0.829 | 10.487 | -3.127 |
Q.F.V.Y.Y | CC(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 | 95 | 51 | 1,952 | 1,026 | -151.96539 | 24.762 | 298.15 | 0.534 | 10.952 | -3.265 |
MeI.T.I.L.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 98 | 46 | 10,274 | 4,726 | -141.5091 | 23.784 | 298.15 | 0.632 | 15.001 | -4.473 |
C.A.I.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 2,048 | 1,334 | -128.18576 | 33.694 | 298.15 | 0.651 | 10.888 | -3.246 |
a.Mec.Mew.W.Mel | CC(C)C[C@@H]1C(=O)N[C@H](C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 97 | 50 | 4,652 | 1,628 | -147.48517 | 26.223 | 298.15 | 0.575 | 13.763 | -4.103 |
l.G.c.c.MeG | CC(C)C[C@H]1NC(=O)CN(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CNC1=O | 5 | 58 | 29 | 2,047 | 983 | -92.80385 | 21.885 | 298.15 | 0.876 | 11.696 | -3.487 |
Mew.G.P.Y.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 80 | 44 | 1,913 | 1,265 | -130.14563 | 10.221 | 298.15 | 0.983 | 11.382 | -3.394 |
T.T.P.Q.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 66 | 34 | 253 | 77 | -109.43622 | 90.617 | 298.15 | 0.237 | 5.355 | -1.596 |
A.MeT.c.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC1=O | 5 | 59 | 30 | 1,071 | 258 | -97.69255 | 30.31 | 298.15 | 0.405 | 11.65 | -3.473 |
V.Mev.P.Men.f | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 86 | 42 | 2,615 | 445 | -128.85713 | 38.321 | 298.15 | 0.349 | 13.146 | -3.919 |
MeF.C.MeG.W.G | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C1=O | 5 | 75 | 41 | 2,512 | 1,258 | -120.74333 | 12.357 | 298.15 | 0.885 | 12.213 | -3.641 |
G.N.L.q.P | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 71 | 36 | 1,270 | 779 | -114.1308 | 13.137 | 298.15 | 0.557 | 10.264 | -3.06 |
I.Q.C.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 34 | 1,870 | 711 | -109.62226 | 16.507 | 298.15 | 0.772 | 11.796 | -3.517 |
N.Q.W.MeA.a | C[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 42 | 635 | 201 | -128.27506 | 46.808 | 298.15 | 0.438 | 9.52 | -2.838 |
MeI.MeG.MeN.S.w | CC[C@H](C)[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 84 | 43 | 5,773 | 1,179 | -132.16701 | 19.187 | 298.15 | 0.63 | 13.796 | -4.113 |
n.MeQ.L.T.Meq | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 43 | 2,945 | 999 | -138.37233 | 33.84 | 298.15 | 0.364 | 11.696 | -3.487 |
C.MeY.A.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 78 | 39 | 4,783 | 1,268 | -122.09222 | 13.771 | 298.15 | 0.649 | 13.669 | -4.076 |
Mel.L.I.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 40 | 6,918 | 1,874 | -127.64671 | 59.934 | 298.15 | 0.462 | 14.576 | -4.346 |
Mey.I.Mes.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 90 | 44 | 3,475 | 1,456 | -138.00775 | 38.93 | 298.15 | 0.347 | 12.811 | -3.82 |
V.C.G.Q.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 62 | 32 | 650 | 332 | -102.46898 | 30.47 | 298.15 | 0.618 | 8.796 | -2.623 |
Mev.N.V.Q.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 39 | 839 | 36 | -123.6433 | 86.923 | 298.15 | 0.212 | 10.412 | -3.104 |
i.Y.T.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]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 40 | 2,224 | 1,150 | -126.97873 | 35.802 | 298.15 | 0.408 | 10.776 | -3.213 |
n.MeY.n.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 44 | 1,149 | 618 | -138.33764 | 22.781 | 298.15 | 0.751 | 10.697 | -3.189 |
S.S.G.V.Y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 66 | 35 | 1,950 | 999 | -110.23562 | 28.673 | 298.15 | 1.068 | 10.422 | -3.107 |
N.S.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)[C@H](CO)NC1=O | 5 | 67 | 38 | 676 | 595 | -119.16472 | 22.918 | 298.15 | 1.003 | 7.666 | -2.286 |
a.Q.C.a.W | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 39 | 1,313 | 746 | -118.69354 | 15.196 | 298.15 | 0.745 | 10.603 | -3.161 |
N.MeC.N.n.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 38 | 731 | 197 | -121.71876 | 39.872 | 298.15 | 0.402 | 9.314 | -2.777 |
P.G.Mes.P.s | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 5 | 60 | 31 | 644 | 355 | -98.75675 | 26.858 | 298.15 | 0.864 | 7.691 | -2.293 |
MeA.MeY.W.n.Meq | C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=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)N1C | 5 | 95 | 51 | 3,177 | 1,179 | -153.56935 | 43.639 | 298.15 | 0.635 | 12.121 | -3.614 |
N.i.C.N.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 38 | 1,909 | 673 | -121.55352 | 30.006 | 298.15 | 0.384 | 12.405 | -3.698 |
F.p.S.N.W | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 46 | 1,104 | 955 | -136.55203 | 8.902 | 298.15 | 1.055 | 9.719 | -2.898 |
Y.W.Meq.Meq.S | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 96 | 52 | 1,426 | 645 | -157.63145 | 19.779 | 298.15 | 0.753 | 10.107 | -3.013 |
Met.P.MeW.N.S | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 83 | 44 | 1,735 | 655 | -135.22948 | 44.062 | 298.15 | 0.712 | 10.558 | -3.148 |
C.V.Mec.P.F | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 5 | 75 | 38 | 3,526 | 1,671 | -116.18414 | 6.62 | 298.15 | 0.706 | 13.266 | -3.955 |
P.MeV.MeT.MeT.Y | CC(C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 88 | 43 | 4,479 | 483 | -134.55803 | 29.727 | 298.15 | 0.437 | 14.19 | -4.231 |
Y.Mef.MeV.MeV.Q | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 99 | 49 | 3,593 | 432 | -148.83134 | 54.639 | 298.15 | 0.299 | 14.172 | -4.225 |
Meq.I.V.C.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 45 | 4,088 | 2,067 | -137.6862 | 34.247 | 298.15 | 0.61 | 12.329 | -3.676 |
V.Meq.Meq.MeL.y | CC(C)C[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 99 | 48 | 5,966 | 2,236 | -149.94 | 47.602 | 298.15 | 0.411 | 12.884 | -3.841 |
A.Q.C.N.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 40 | 875 | 575 | -124.68694 | 34.745 | 298.15 | 0.818 | 8.404 | -2.506 |
S.MeV.F.G.W | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 81 | 43 | 1,563 | 607 | -127.89608 | 26.216 | 298.15 | 0.466 | 10.907 | -3.252 |
N.C.W.f.MeY | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 93 | 52 | 1,523 | 894 | -152.54473 | 25.428 | 298.15 | 1.066 | 10.417 | -3.106 |
N.N.C.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 38 | 1,486 | 983 | -117.43925 | 11.64 | 298.15 | 0.861 | 10.717 | -3.195 |
F.I.S.Mec.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 5 | 83 | 40 | 4,582 | 2,408 | -124.34373 | 6.755 | 298.15 | 0.678 | 13.671 | -4.076 |
N.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](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 72 | 37 | 1,083 | 639 | -120.10026 | 24.214 | 298.15 | 0.736 | 9.647 | -2.876 |
S.N.P.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 35 | 1,115 | 629 | -112.59391 | 25.51 | 298.15 | 0.624 | 9.169 | -2.734 |
L.W.Mef.a.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 51 | 2,878 | 891 | -148.22231 | 40.263 | 298.15 | 0.351 | 13.573 | -4.047 |
W.C.W.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 1,840 | 1,308 | -143.31459 | 20.472 | 298.15 | 0.868 | 10.422 | -3.107 |
Y.l.l.MeN.S | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 87 | 43 | 4,630 | 2,121 | -134.83803 | 23.097 | 298.15 | 0.745 | 13.172 | -3.927 |
s.MeQ.G.s.s | CN1C(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H]1CCC(N)=O | 5 | 60 | 32 | 525 | 332 | -104.99635 | 26.53 | 298.15 | 0.633 | 6.942 | -2.07 |
C.C.A.T.n | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 60 | 32 | 1,981 | 1,248 | -103.36654 | 6.253 | 298.15 | 0.796 | 10.355 | -3.087 |
W.W.s.L.W | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 56 | 2,476 | 1,657 | -161.44023 | 14.992 | 298.15 | 0.748 | 10.64 | -3.172 |
C.C.W.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 41 | 1,705 | 1,238 | -123.92814 | 17.342 | 298.15 | 0.887 | 10.582 | -3.155 |
Mec.MeW.MeW.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 98 | 52 | 4,126 | 2,139 | -153.98237 | 48.229 | 298.15 | 0.62 | 12.179 | -3.631 |
Mef.MeA.A.MeT.Mef | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 86 | 43 | 3,984 | 288 | -129.64914 | 75.959 | 298.15 | 0.319 | 14.454 | -4.309 |
G.G.S.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 5 | 55 | 28 | 582 | 266 | -91.2698 | 35.192 | 298.15 | 0.546 | 8.27 | -2.466 |
F.F.P.Mei.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 96 | 49 | 2,904 | 844 | -142.63638 | 19.747 | 298.15 | 0.556 | 13.879 | -4.138 |
W.f.V.V.S | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 87 | 45 | 3,589 | 1,960 | -134.23016 | 46.745 | 298.15 | 0.446 | 12.025 | -3.585 |
Y.Q.P.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 43 | 1,377 | 732 | -133.99854 | 8.157 | 298.15 | 0.958 | 10.944 | -3.263 |
MeS.Q.S.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 43 | 1,175 | 726 | -133.96868 | 23.886 | 298.15 | 0.791 | 9.861 | -2.94 |
Q.MeN.L.MeN.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 77 | 39 | 1,573 | 285 | -124.80178 | 52.363 | 298.15 | 0.216 | 10.392 | -3.098 |
A.C.W.I.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 83 | 41 | 6,328 | 3,869 | -124.85601 | 12.227 | 298.15 | 0.871 | 14.261 | -4.252 |
W.F.i.N.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 49 | 2,179 | 1,118 | -146.16517 | 42.563 | 298.15 | 0.357 | 11.873 | -3.54 |
a.A.a.L.A | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC1=O | 5 | 59 | 28 | 1,724 | 172 | -89.48529 | 28.355 | 298.15 | 0.509 | 13.168 | -3.926 |
I.i.Q.W.C | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 45 | 2,963 | 1,328 | -137.68918 | 33.463 | 298.15 | 0.788 | 11.985 | -3.573 |
q.N.MeI.q.L | CC[C@H](C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 89 | 43 | 2,122 | 421 | -137.47471 | 80.053 | 298.15 | 0.229 | 12.102 | -3.608 |
P.T.MeV.I.q | 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]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 83 | 39 | 3,230 | 1,068 | -124.37304 | 35.15 | 298.15 | 0.401 | 12.863 | -3.835 |
V.V.P.N.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 40 | 887 | 197 | -122.52723 | 49.237 | 298.15 | 0.292 | 11.06 | -3.297 |
V.Mei.Y.I.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 94 | 43 | 6,367 | 1,483 | -133.78138 | 29.988 | 298.15 | 0.398 | 13.775 | -4.107 |
N.I.F.A.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 40 | 3,698 | 1,498 | -123.53014 | 51.689 | 298.15 | 0.587 | 12.215 | -3.642 |
C.N.I.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 90 | 45 | 4,318 | 1,584 | -137.68672 | 10.855 | 298.15 | 0.679 | 13.51 | -4.028 |
P.A.V.Q.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 42 | 1,673 | 779 | -127.10094 | 36.036 | 298.15 | 0.697 | 10.906 | -3.252 |
Q.P.G.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 34 | 499 | 176 | -108.53384 | 30.435 | 298.15 | 0.605 | 8.755 | -2.61 |
G.P.L.F.Q | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 39 | 2,017 | 1,109 | -119.35289 | 17.905 | 298.15 | 0.733 | 11.615 | -3.463 |
N.C.i.Mes.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 37 | 2,672 | 1,131 | -119.12013 | 50.005 | 298.15 | 0.46 | 11.568 | -3.449 |
Y.Q.Y.Mey.S | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 94 | 52 | 1,874 | 1,055 | -156.94034 | 8.225 | 298.15 | 0.646 | 11.49 | -3.426 |
V.A.w.S.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 78 | 41 | 1,276 | 643 | -125.84093 | 26.836 | 298.15 | 0.455 | 10.686 | -3.186 |
F.P.W.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 41 | 610 | 321 | -119.65463 | 11.38 | 298.15 | 0.845 | 10.708 | -3.192 |
F.I.Y.MeN.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 49 | 5,187 | 1,539 | -148.99206 | 9.97 | 298.15 | 0.646 | 14.019 | -4.18 |
Mew.N.L.Meq.Q | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 97 | 50 | 1,431 | 265 | -153.77255 | 32.248 | 298.15 | 0.305 | 10.825 | -3.228 |
N.L.G.L.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 70 | 34 | 6,182 | 3,362 | -108.71905 | 9.816 | 298.15 | 0.922 | 13.522 | -4.032 |
L.P.G.Y.V | 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]2CCCN2C1=O | 5 | 77 | 38 | 2,328 | 856 | -116.93514 | 35.283 | 298.15 | 0.436 | 12.388 | -3.693 |
W.w.Mel.S.A | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 48 | 1,158 | 489 | -141.97758 | 70.677 | 298.15 | 0.334 | 10.099 | -3.011 |
G.V.C.F.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 36 | 1,535 | 766 | -110.94295 | 16.354 | 298.15 | 0.715 | 10.754 | -3.206 |
W.I.q.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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 108 | 59 | 2,286 | 908 | -170.20643 | 5.462 | 298.15 | 0.789 | 12.784 | -3.812 |
T.Met.S.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 71 | 34 | 2,103 | 439 | -111.17709 | 24.657 | 298.15 | 0.365 | 13.406 | -3.997 |
P.Y.MeT.Y.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 90 | 48 | 2,242 | 1,072 | -146.46315 | 27.747 | 298.15 | 1.123 | 11.07 | -3.3 |
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