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.MeT.S.MeQ.W | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 86 | 46 | 839 | 335 | -142.73511 | 35.146 | 298.15 | 0.388 | 9.848 | -2.936 |
MeW.Q.MeL.MeQ.A | CC(C)C[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 96 | 48 | 5,610 | 1,242 | -147.26639 | 7.503 | 298.15 | 0.531 | 12.967 | -3.866 |
Men.Mev.W.F.F | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 100 | 53 | 3,795 | 1,068 | -154.71463 | 44.834 | 298.15 | 0.63 | 12.889 | -3.843 |
P.Mev.a.V.T | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 34 | 1,553 | 84 | -108.37378 | 80.961 | 298.15 | 0.382 | 10.978 | -3.273 |
MeI.MeF.A.N.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 91 | 43 | 7,246 | 677 | -133.01629 | 55.703 | 298.15 | 0.468 | 13.752 | -4.1 |
n.F.C.MeQ.W | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 5 | 89 | 49 | 2,392 | 1,681 | -146.40374 | 19.45 | 298.15 | 0.855 | 9.674 | -2.884 |
w.N.T.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 867 | 262 | -147.9773 | 27.667 | 298.15 | 0.453 | 10.757 | -3.207 |
Y.C.Y.Y.Mes | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 5 | 88 | 49 | 1,504 | 1,076 | -147.35278 | 23.372 | 298.15 | 1.205 | 10.485 | -3.126 |
L.Q.L.G.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 86 | 43 | 3,706 | 1,943 | -131.27298 | 19.084 | 298.15 | 0.409 | 13.391 | -3.992 |
Q.L.N.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 76 | 37 | 1,239 | 143 | -118.30852 | 32.688 | 298.15 | 0.435 | 12.405 | -3.699 |
w.V.MeC.G.C | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)N(C)C1=O | 5 | 72 | 38 | 2,929 | 1,434 | -115.43852 | 14.854 | 298.15 | 0.959 | 12.845 | -3.83 |
A.I.I.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 86 | 37 | 8,650 | 3,148 | -117.9766 | 22.045 | 298.15 | 0.702 | 15.13 | -4.511 |
MeA.Q.Meq.MeA.Meq | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 83 | 41 | 3,765 | 1,495 | -131.13039 | 81.319 | 298.15 | 0.136 | 13.146 | -3.92 |
MeC.s.L.MeC.N | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 5 | 72 | 36 | 5,725 | 2,986 | -116.02898 | 13.644 | 298.15 | 0.964 | 13.722 | -4.091 |
V.F.MeG.MeT.I | CC[C@H](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](C(C)C)NC1=O | 5 | 82 | 39 | 3,140 | 541 | -121.10238 | 18.772 | 298.15 | 0.419 | 14.298 | -4.263 |
S.y.Y.A.P | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 42 | 1,538 | 875 | -127.29778 | 21.654 | 298.15 | 1.048 | 10.683 | -3.185 |
I.MeQ.L.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 91 | 41 | 6,041 | 2,311 | -131.70492 | 22.389 | 298.15 | 0.362 | 13.731 | -4.094 |
V.N.G.A.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 58 | 30 | 442 | 148 | -96.87445 | 45.682 | 298.15 | 0.313 | 9.079 | -2.707 |
G.s.w.s.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)CNC1=O | 5 | 70 | 39 | 188 | 187 | -120.40223 | 32.829 | 298.15 | 0.848 | 5.055 | -1.507 |
I.N.MeF.MeF.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 47 | 2,745 | 606 | -141.65648 | 51.319 | 298.15 | 0.476 | 12.841 | -3.828 |
a.a.MeG.W.Meq | C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@@H](C)NC1=O | 5 | 74 | 39 | 879 | 87 | -118.61396 | 81.685 | 298.15 | 0.244 | 9.658 | -2.879 |
G.T.MeS.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 38 | 2,065 | 655 | -119.74313 | 29.845 | 298.15 | 0.416 | 12.235 | -3.648 |
S.I.I.P.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 85 | 38 | 4,305 | 921 | -121.03547 | 20.728 | 298.15 | 0.411 | 14.213 | -4.238 |
Men.L.P.A.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 41 | 3,828 | 1,510 | -126.59649 | 7.001 | 298.15 | 0.766 | 13.475 | -4.018 |
F.I.G.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 76 | 38 | 2,048 | 656 | -117.19605 | 60.076 | 298.15 | 0.392 | 11.053 | -3.296 |
MeW.Y.MeW.MeW.G | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 109 | 61 | 1,215 | 455 | -173.16676 | 30.539 | 298.15 | 0.456 | 11.613 | -3.462 |
A.T.C.G.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 56 | 29 | 671 | 268 | -92.61675 | 30.859 | 298.15 | 0.552 | 8.549 | -2.549 |
A.MeL.Mew.p.F | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 5 | 93 | 47 | 3,720 | 741 | -138.65231 | 17.91 | 298.15 | 0.549 | 14.118 | -4.209 |
N.Meq.N.C.S | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 5 | 70 | 38 | 333 | 179 | -122.61508 | 47.287 | 298.15 | 0.76 | 6.219 | -1.854 |
W.G.n.C.C | NC(=O)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 38 | 1,025 | 1,013 | -115.59547 | 11.041 | 298.15 | 1.511 | 9.442 | -2.815 |
MeT.l.L.l.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 93 | 40 | 12,265 | 5,973 | -128.38628 | 30.142 | 298.15 | 0.748 | 15.823 | -4.718 |
T.L.L.C.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 36 | 2,246 | 754 | -116.6972 | 34.463 | 298.15 | 0.507 | 12.566 | -3.747 |
A.W.P.V.A | CC(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 | 74 | 38 | 1,427 | 348 | -114.26867 | 30.707 | 298.15 | 0.485 | 11.963 | -3.567 |
A.P.I.F.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 38 | 1,183 | 203 | -116.92549 | 24.158 | 298.15 | 0.429 | 12.517 | -3.732 |
Y.I.c.A.V | 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](CS)NC1=O | 5 | 77 | 38 | 4,455 | 2,237 | -118.02579 | 13.241 | 298.15 | 0.678 | 13.233 | -3.945 |
T.Y.Q.n.n | C[C@@H](O)[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](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 44 | 572 | 320 | -138.3412 | 17.979 | 298.15 | 0.656 | 9.167 | -2.733 |
W.N.P.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 44 | 774 | 347 | -133.59591 | 45.696 | 298.15 | 0.839 | 8.734 | -2.604 |
P.I.Mei.I.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 91 | 41 | 3,060 | 670 | -129.79953 | 40.092 | 298.15 | 0.294 | 13.342 | -3.978 |
c.T.Q.S.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 38 | 768 | 375 | -123.35465 | 55.536 | 298.15 | 0.726 | 7.966 | -2.375 |
Mel.l.P.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 93 | 40 | 7,686 | 1,640 | -126.47305 | 22.882 | 298.15 | 0.663 | 14.812 | -4.416 |
N.C.N.Y.T | C[C@@H](O)[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](CC(N)=O)NC1=O | 5 | 74 | 41 | 388 | 205 | -128.75247 | 28.155 | 298.15 | 0.758 | 8.618 | -2.569 |
Q.G.A.Y.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 62 | 34 | 620 | 375 | -105.44022 | 17.863 | 298.15 | 0.548 | 8.818 | -2.629 |
S.I.S.I.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 37 | 1,440 | 444 | -119.9382 | 31.849 | 298.15 | 0.167 | 10.787 | -3.216 |
Y.V.F.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 47 | 2,353 | 1,140 | -142.50156 | 32.278 | 298.15 | 0.293 | 12.165 | -3.627 |
I.I.V.Q.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 91 | 43 | 1,524 | 272 | -133.03354 | 62.615 | 298.15 | 0.262 | 11.299 | -3.369 |
Y.L.A.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 76 | 37 | 4,099 | 2,105 | -114.77565 | 20.117 | 298.15 | 0.883 | 13.786 | -4.11 |
W.L.F.W.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 104 | 56 | 2,295 | 922 | -162.46084 | 8.231 | 298.15 | 0.671 | 12.947 | -3.86 |
G.A.c.Y.Met | C[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 5 | 66 | 35 | 1,883 | 744 | -109.42491 | 9.14 | 298.15 | 0.615 | 12.186 | -3.633 |
W.T.P.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 40 | 809 | 355 | -120.4979 | 25.526 | 298.15 | 0.697 | 9.41 | -2.805 |
P.I.F.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 38 | 1,886 | 249 | -116.02584 | 63.431 | 298.15 | 0.402 | 12.495 | -3.725 |
P.Y.P.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 42 | 2,177 | 1,426 | -129.65758 | 7.814 | 298.15 | 1.002 | 11.982 | -3.573 |
V.I.Y.Q.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)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 | 87 | 43 | 2,803 | 933 | -134.84496 | 14.762 | 298.15 | 0.56 | 13.39 | -3.992 |
I.C.S.MeW.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 41 | 1,597 | 522 | -126.65171 | 18.577 | 298.15 | 0.673 | 11.547 | -3.443 |
Met.Mei.Mei.MeS.F | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 95 | 44 | 8,955 | 2,123 | -137.812 | 8.937 | 298.15 | 0.622 | 15.003 | -4.473 |
F.F.A.F.W | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 52 | 3,117 | 1,655 | -147.27648 | 37.446 | 298.15 | 1.128 | 11.868 | -3.538 |
MeC.L.T.W.t | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 43 | 3,571 | 1,862 | -132.99165 | 28.072 | 298.15 | 0.658 | 11.896 | -3.547 |
Q.W.A.V.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 47 | 2,520 | 1,565 | -140.74016 | 36.575 | 298.15 | 0.557 | 10.41 | -3.104 |
MeA.C.a.MeT.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C1=O | 5 | 70 | 33 | 1,717 | 253 | -106.2966 | 29.302 | 298.15 | 0.421 | 13.124 | -3.913 |
I.MeA.p.Men.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](C)N(C)C1=O | 5 | 77 | 37 | 3,791 | 675 | -116.1136 | 26.313 | 298.15 | 0.71 | 14.153 | -4.22 |
Meq.P.I.MeV.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 91 | 41 | 8,611 | 2,249 | -129.80134 | 26.049 | 298.15 | 0.436 | 14.779 | -4.406 |
MeA.A.MeC.T.S | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C1=O | 5 | 62 | 31 | 2,748 | 712 | -100.85387 | 28.648 | 298.15 | 0.459 | 13.232 | -3.945 |
Mec.Mef.A.W.C | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 44 | 3,911 | 1,975 | -130.32319 | 12.629 | 298.15 | 0.828 | 13.275 | -3.958 |
L.n.l.S.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 76 | 36 | 4,167 | 1,439 | -115.87416 | 9.985 | 298.15 | 0.473 | 12.91 | -3.849 |
T.Y.Y.Mes.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 50 | 4,131 | 2,375 | -151.34025 | 9.771 | 298.15 | 0.792 | 13.817 | -4.12 |
V.W.G.P.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 44 | 1,637 | 955 | -130.06795 | 19.922 | 298.15 | 0.672 | 11.082 | -3.304 |
N.L.C.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 37 | 2,080 | 318 | -119.12439 | 57.171 | 298.15 | 0.573 | 11.962 | -3.566 |
G.I.T.P.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 34 | 1,476 | 386 | -108.36859 | 31.214 | 298.15 | 0.506 | 12.804 | -3.818 |
c.c.c.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 37 | 3,210 | 2,394 | -114.10448 | 10.466 | 298.15 | 0.96 | 12.446 | -3.711 |
Mev.I.a.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O | 5 | 82 | 39 | 5,179 | 1,112 | -121.10488 | 24.104 | 298.15 | 0.793 | 13.914 | -4.149 |
Mev.G.Mev.Y.Q | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)NCC(=O)N1C | 5 | 83 | 41 | 3,936 | 1,100 | -127.61027 | 55.662 | 298.15 | 0.364 | 12.701 | -3.787 |
Q.G.MeQ.y.y | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 5 | 86 | 47 | 1,180 | 707 | -143.57135 | 30.344 | 298.15 | 0.58 | 8.675 | -2.587 |
MeW.MeW.W.C.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 103 | 58 | 2,740 | 1,700 | -167.11399 | 8.855 | 298.15 | 0.78 | 11.793 | -3.516 |
P.N.p.V.N | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 37 | 572 | 205 | -116.29078 | 54.859 | 298.15 | 0.807 | 8.262 | -2.463 |
q.Y.Met.MeV.N | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 88 | 45 | 1,547 | 683 | -141.33891 | 54.551 | 298.15 | 0.285 | 10.814 | -3.224 |
MeV.F.Q.A.G | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 5 | 73 | 37 | 2,705 | 749 | -114.02928 | 32.87 | 298.15 | 0.52 | 12.321 | -3.673 |
MeC.s.Mef.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CS)N(C)C1=O | 5 | 69 | 36 | 2,000 | 583 | -112.57342 | 22.285 | 298.15 | 0.393 | 11.574 | -3.451 |
S.V.V.P.Q | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 36 | 1,380 | 428 | -114.86781 | 29.192 | 298.15 | 0.415 | 11.257 | -3.356 |
C.Mey.Y.W.Y | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 101 | 57 | 2,288 | 1,649 | -165.9229 | 10.263 | 298.15 | 1.013 | 12.048 | -3.592 |
T.I.Y.P.T | 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]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 41 | 1,649 | 528 | -128.24117 | 28.532 | 298.15 | 0.711 | 11.096 | -3.308 |
G.Q.N.V.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 36 | 329 | 105 | -115.30595 | 34.273 | 298.15 | 0.343 | 7.641 | -2.278 |
S.l.L.Mef.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 92 | 44 | 8,190 | 4,182 | -137.09575 | 79.769 | 298.15 | 0.24 | 12.794 | -3.814 |
Mei.t.G.MeW.G | CC[C@@H](C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 5 | 77 | 39 | 3,422 | 1,386 | -119.33713 | 37.593 | 298.15 | 0.519 | 12.309 | -3.67 |
N.Y.Met.Mes.t | C[C@H](O)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 42 | 1,734 | 579 | -133.46947 | 53.271 | 298.15 | 0.516 | 10.397 | -3.1 |
c.Y.C.A.N | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 67 | 37 | 995 | 744 | -115.10332 | 25.583 | 298.15 | 1.052 | 8.989 | -2.68 |
V.C.y.N.s | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 39 | 873 | 463 | -122.256 | 46.687 | 298.15 | 0.632 | 8.205 | -2.446 |
G.S.G.w.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 66 | 37 | 152 | 148 | -113.17182 | 46.493 | 298.15 | 0.426 | 4.259 | -1.27 |
G.L.L.MeS.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 69 | 32 | 3,404 | 868 | -103.0422 | 18.749 | 298.15 | 0.507 | 13.911 | -4.147 |
G.I.T.W.w | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 47 | 662 | 298 | -138.81233 | 28.633 | 298.15 | 0.374 | 10.282 | -3.065 |
P.P.Mev.Men.P | CC(C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 78 | 38 | 3,034 | 305 | -118.27069 | 13.485 | 298.15 | 0.672 | 13.117 | -3.911 |
G.N.Y.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 75 | 40 | 391 | 191 | -124.60797 | 38.494 | 298.15 | 0.484 | 9.145 | -2.727 |
V.T.P.A.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 64 | 31 | 300 | 6 | -98.87405 | 83.769 | 298.15 | 0.172 | 9.84 | -2.934 |
L.T.V.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 38 | 5,994 | 2,400 | -122.21069 | 15.727 | 298.15 | 0.597 | 13.55 | -4.04 |
A.C.F.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 67 | 34 | 2,369 | 1,044 | -104.44382 | 26.695 | 298.15 | 0.769 | 11.815 | -3.523 |
V.T.G.L.Mev | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 75 | 34 | 5,125 | 1,059 | -109.38075 | 26.163 | 298.15 | 0.77 | 14.249 | -4.248 |
L.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(C)C)NC1=O | 5 | 82 | 37 | 5,944 | 2,533 | -118.95425 | 11.167 | 298.15 | 0.709 | 15.102 | -4.503 |
Q.V.w.L.P | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 90 | 45 | 2,041 | 915 | -136.60086 | 46.885 | 298.15 | 0.501 | 11.911 | -3.551 |
W.Y.L.Y.f | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 105 | 57 | 3,799 | 2,593 | -164.93384 | 6.944 | 298.15 | 0.536 | 12.941 | -3.858 |
N.MeG.V.V.P | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 34 | 1,301 | 284 | -107.6352 | 39.915 | 298.15 | 0.347 | 10.874 | -3.242 |
A.W.P.Mec.Mec | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 40 | 2,069 | 866 | -120.75807 | 19.245 | 298.15 | 0.741 | 12.229 | -3.646 |
S.W.P.l.MeW | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 95 | 50 | 3,339 | 2,201 | -147.29597 | 27.606 | 298.15 | 0.861 | 11.985 | -3.573 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.