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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.MeF.W.n.MeS | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 95 | 52 | 1,782 | 696 | -152.44855 | 11.976 | 298.15 | 0.525 | 11.476 | -3.422 |
S.Mew.L.V.Mew | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 100 | 51 | 3,966 | 1,832 | -151.47396 | 32.737 | 298.15 | 0.484 | 13.565 | -4.044 |
W.Mew.T.S.Q | 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](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 93 | 51 | 809 | 365 | -152.53868 | 20.81 | 298.15 | 0.714 | 9.864 | -2.941 |
T.S.MeW.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 78 | 40 | 1,949 | 738 | -123.40983 | 45.273 | 298.15 | 0.438 | 11.237 | -3.35 |
A.S.q.C.Mef | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 38 | 1,471 | 683 | -118.17725 | 25.448 | 298.15 | 0.532 | 10.007 | -2.984 |
L.W.W.Men.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 49 | 2,451 | 1,415 | -144.40318 | 38.206 | 298.15 | 0.693 | 10.78 | -3.214 |
MeN.S.C.i.MeN | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 75 | 38 | 2,031 | 638 | -122.44786 | 12.235 | 298.15 | 0.388 | 11.946 | -3.562 |
Q.Y.S.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 47 | 134 | 73 | -143.56094 | 40.579 | 298.15 | 0.469 | 6.118 | -1.824 |
G.F.A.A.Mel | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 69 | 34 | 2,593 | 622 | -104.36649 | 23.126 | 298.15 | 0.438 | 13.195 | -3.934 |
T.F.MeW.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 47 | 2,516 | 948 | -141.46337 | 16.236 | 298.15 | 0.357 | 12.405 | -3.699 |
F.F.C.N.S | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 42 | 1,339 | 909 | -126.72718 | 20.045 | 298.15 | 1.137 | 9.756 | -2.909 |
T.A.l.l.P | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O | 5 | 76 | 35 | 1,971 | 522 | -111.54434 | 47.509 | 298.15 | 0.494 | 12.569 | -3.747 |
G.Q.Q.G.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 55 | 30 | 57 | 56 | -96.13844 | 71.805 | 298.15 | 0.484 | 2.28 | -0.68 |
MeQ.Q.P.S.MeQ | CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CCC(N)=O | 5 | 82 | 42 | 671 | 204 | -134.18915 | 66.391 | 298.15 | 0.61 | 7.224 | -2.154 |
C.P.Mes.Q.n | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CO | 5 | 70 | 37 | 898 | 603 | -118.27475 | 18.392 | 298.15 | 0.729 | 7.989 | -2.382 |
c.G.V.C.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 62 | 32 | 1,799 | 1,094 | -102.46753 | 27.181 | 298.15 | 1.024 | 10.15 | -3.026 |
Men.S.V.T.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 35 | 1,363 | 556 | -113.68589 | 63.711 | 298.15 | 0.352 | 9.587 | -2.858 |
A.C.A.F.F | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 71 | 38 | 2,169 | 971 | -113.00131 | 20.516 | 298.15 | 0.876 | 12.032 | -3.587 |
Q.F.Q.F.f | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 51 | 217 | 114 | -150.30915 | 36.271 | 298.15 | 0.551 | 7.99 | -2.382 |
a.Mev.P.P.F | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N1C | 5 | 77 | 38 | 1,551 | 177 | -115.01134 | 37.147 | 298.15 | 0.491 | 12.808 | -3.819 |
A.F.F.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 90 | 48 | 3,386 | 1,852 | -138.72132 | 17.452 | 298.15 | 0.711 | 12.965 | -3.865 |
I.Mew.a.F.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 89 | 45 | 3,916 | 681 | -133.33441 | 17.703 | 298.15 | 0.734 | 14.472 | -4.315 |
L.l.MeI.MeQ.C | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1C | 5 | 91 | 41 | 9,163 | 3,216 | -130.88602 | 24.064 | 298.15 | 0.821 | 13.807 | -4.116 |
w.MeV.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 44 | 2,682 | 840 | -135.18259 | 44.429 | 298.15 | 0.364 | 11.579 | -3.452 |
I.T.A.f.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 36 | 3,632 | 900 | -111.602 | 35.928 | 298.15 | 0.607 | 13.121 | -3.912 |
MeS.MeT.Meq.MeS.Men | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 82 | 41 | 1,871 | 179 | -133.66472 | 58.279 | 298.15 | 0.367 | 10.854 | -3.236 |
S.Y.T.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 37 | 1,399 | 614 | -116.57814 | 52.556 | 298.15 | 0.286 | 9.881 | -2.946 |
Y.S.P.A.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 37 | 158 | 42 | -113.66177 | 32.355 | 298.15 | 0.425 | 7.223 | -2.154 |
n.S.N.V.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 71 | 36 | 1,919 | 803 | -116.03811 | 50.201 | 298.15 | 0.645 | 10.956 | -3.267 |
F.MeF.W.Met.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 50 | 6,122 | 2,245 | -145.95257 | 11.31 | 298.15 | 0.659 | 13.86 | -4.132 |
W.I.P.S.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 42 | 1,220 | 449 | -128.73337 | 47.562 | 298.15 | 0.603 | 9.721 | -2.898 |
F.C.W.V.MeQ | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 91 | 48 | 2,649 | 1,307 | -143.07579 | 36.63 | 298.15 | 0.644 | 10.77 | -3.211 |
W.G.Q.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 41 | 486 | 153 | -126.74186 | 21.951 | 298.15 | 0.482 | 8.993 | -2.681 |
Y.V.A.F.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 81 | 42 | 1,565 | 505 | -125.49249 | 13.046 | 298.15 | 0.642 | 12.507 | -3.729 |
G.MeY.N.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 45 | 2,811 | 1,468 | -137.0707 | 29.42 | 298.15 | 0.781 | 12.263 | -3.656 |
w.W.Mef.MeA.Meq | C[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 104 | 56 | 3,775 | 1,941 | -162.45649 | 47.751 | 298.15 | 0.544 | 12.245 | -3.651 |
N.A.Meq.Meq.P | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 78 | 40 | 973 | 318 | -126.95817 | 75.514 | 298.15 | 0.459 | 8.643 | -2.577 |
T.S.G.Y.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 64 | 35 | 688 | 378 | -111.13889 | 25.667 | 298.15 | 0.646 | 7.622 | -2.272 |
I.F.P.A.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 40 | 1,205 | 466 | -122.52481 | 36.07 | 298.15 | 0.51 | 10.793 | -3.218 |
Q.I.F.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 39 | 852 | 348 | -121.26392 | 33.614 | 298.15 | 0.359 | 10.368 | -3.091 |
I.MeY.I.S.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 92 | 43 | 9,148 | 4,149 | -134.67824 | 45.115 | 298.15 | 0.782 | 13.912 | -4.148 |
I.Y.Mel.G.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 41 | 4,679 | 2,017 | -127.60542 | 23.344 | 298.15 | 0.81 | 14.068 | -4.194 |
I.A.S.Meq.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 67 | 33 | 1,951 | 693 | -106.36931 | 27.35 | 298.15 | 0.605 | 11.426 | -3.407 |
I.a.P.N.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O | 5 | 74 | 37 | 1,674 | 626 | -117.29986 | 20.549 | 298.15 | 0.512 | 10.709 | -3.193 |
P.T.C.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 82 | 41 | 2,121 | 988 | -127.41752 | 29.05 | 298.15 | 0.591 | 10.57 | -3.151 |
G.Q.N.F.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 41 | 72 | 53 | -127.03052 | 35.335 | 298.15 | 0.364 | 4.664 | -1.391 |
Mes.Met.C.F.W | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 86 | 46 | 2,350 | 1,274 | -138.37414 | 18.967 | 298.15 | 0.605 | 11.717 | -3.493 |
MeG.Y.MeW.P.Mef | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C1=O | 5 | 95 | 51 | 3,293 | 630 | -148.11367 | 28.499 | 298.15 | 1 | 13.068 | -3.896 |
G.Mei.a.MeV.T | CC[C@@H](C)[C@@H]1C(=O)N[C@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 5 | 72 | 33 | 2,891 | 381 | -106.20834 | 28.721 | 298.15 | 0.511 | 13.518 | -4.031 |
I.L.S.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 38 | 6,061 | 2,368 | -122.04402 | 82.047 | 298.15 | 0.139 | 15.028 | -4.48 |
A.MeF.P.T.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 85 | 45 | 782 | 183 | -133.22734 | 33.089 | 298.15 | 0.525 | 10.71 | -3.193 |
MeV.Men.I.W.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 45 | 5,130 | 2,734 | -138.49798 | 21.775 | 298.15 | 0.771 | 14.007 | -4.176 |
G.i.MeT.I.T | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 76 | 35 | 3,722 | 1,160 | -113.44344 | 18.867 | 298.15 | 0.571 | 13.586 | -4.051 |
N.T.MeI.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 38 | 1,992 | 472 | -123.10535 | 60.516 | 298.15 | 0.366 | 12.274 | -3.659 |
W.G.T.p.A | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 69 | 37 | 1,409 | 670 | -112.00352 | 20.74 | 298.15 | 0.752 | 10.011 | -2.985 |
W.Y.Y.Q.N | NC(=O)CC[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](CC(N)=O)NC1=O | 5 | 97 | 55 | 784 | 536 | -163.03831 | 10.959 | 298.15 | 0.875 | 10.077 | -3.004 |
s.A.Mec.P.MeV | CC(C)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 68 | 33 | 3,173 | 813 | -105.27886 | 45.381 | 298.15 | 0.623 | 12.259 | -3.655 |
p.F.W.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 95 | 52 | 1,285 | 907 | -150.5456 | 12.721 | 298.15 | 0.711 | 9.232 | -2.753 |
N.L.N.L.Mef | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 89 | 44 | 3,372 | 1,035 | -136.36204 | 48.573 | 298.15 | 0.338 | 13.469 | -4.016 |
V.A.Y.t.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 72 | 37 | 2,863 | 1,294 | -116.57686 | 15.212 | 298.15 | 0.666 | 12.36 | -3.685 |
Meq.C.N.Meq.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 84 | 42 | 1,290 | 183 | -134.37933 | 56.304 | 298.15 | 0.391 | 10.944 | -3.263 |
G.Q.C.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC1=O | 5 | 61 | 31 | 453 | 181 | -99.22019 | 36.883 | 298.15 | 0.635 | 8.472 | -2.526 |
N.L.C.Q.p | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 38 | 1,636 | 884 | -120.54745 | 22.709 | 298.15 | 0.851 | 10.163 | -3.03 |
V.V.W.c.c | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 40 | 1,715 | 966 | -121.77413 | 37.224 | 298.15 | 0.708 | 10.806 | -3.222 |
T.G.F.Met.Q | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 75 | 39 | 1,346 | 518 | -122.16514 | 32 | 298.15 | 0.52 | 10.477 | -3.124 |
Y.S.I.G.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 75 | 39 | 1,420 | 902 | -122.16996 | 23.635 | 298.15 | 0.632 | 9.558 | -2.85 |
Meq.F.F.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 90 | 46 | 3,925 | 2,330 | -138.49745 | 31.353 | 298.15 | 0.864 | 12.019 | -3.584 |
q.F.MeS.C.Mel | CC(C)C[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 84 | 42 | 2,335 | 1,006 | -130.84145 | 48.46 | 298.15 | 0.499 | 10.838 | -3.231 |
G.Mew.T.L.A | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](C)NC1=O | 5 | 77 | 39 | 2,383 | 575 | -119.34682 | 47.918 | 298.15 | 0.33 | 11.753 | -3.504 |
i.V.p.Meq.q | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 41 | 2,169 | 802 | -129.9662 | 55.175 | 298.15 | 0.127 | 12.517 | -3.732 |
G.N.T.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 61 | 31 | 1,437 | 641 | -100.03929 | 38.353 | 298.15 | 0.627 | 10.052 | -2.997 |
Meq.N.Mec.Meq.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 84 | 42 | 2,349 | 432 | -134.38442 | 49.805 | 298.15 | 0.731 | 11.211 | -3.342 |
p.MeY.t.Met.p | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 83 | 42 | 3,648 | 718 | -130.38701 | 5.387 | 298.15 | 0.416 | 14.011 | -4.177 |
Y.C.L.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 77 | 38 | 4,034 | 2,496 | -118.02132 | 19.259 | 298.15 | 0.858 | 13.208 | -3.938 |
L.W.MeT.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 46 | 3,650 | 2,036 | -141.67321 | 43.309 | 298.15 | 0.423 | 13.094 | -3.904 |
Y.T.f.P.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 91 | 46 | 3,961 | 1,603 | -139.05988 | 30.632 | 298.15 | 0.633 | 13.188 | -3.932 |
I.C.Mev.Mef.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 86 | 41 | 4,523 | 956 | -127.51396 | 12.287 | 298.15 | 0.523 | 14.382 | -4.288 |
MeL.L.A.L.Men | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 87 | 39 | 10,599 | 3,354 | -124.47372 | 31.548 | 298.15 | 1.023 | 14.887 | -4.439 |
Mel.P.G.MeW.c | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N1C | 5 | 81 | 41 | 4,963 | 1,767 | -123.84467 | 10.525 | 298.15 | 0.815 | 14.261 | -4.252 |
P.G.Meq.MeV.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 82 | 38 | 4,164 | 439 | -120.29946 | 32.861 | 298.15 | 0.52 | 13.578 | -4.048 |
Mei.MeF.F.C.Meq | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 96 | 48 | 5,390 | 2,430 | -144.82313 | 26.659 | 298.15 | 0.619 | 13.426 | -4.003 |
I.MeL.MeI.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 100 | 45 | 9,484 | 1,014 | -140.11361 | 42.425 | 298.15 | 0.394 | 15.62 | -4.657 |
Q.MeI.A.f.MeF | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 92 | 46 | 3,787 | 1,061 | -138.41933 | 41.009 | 298.15 | 0.486 | 13.385 | -3.991 |
y.C.t.A.P | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 37 | 1,497 | 667 | -114.75466 | 54.574 | 298.15 | 0.874 | 8.708 | -2.596 |
Mef.Mef.MeC.Y.Men | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1CC(N)=O | 5 | 98 | 52 | 4,163 | 1,068 | -154.28739 | 33.57 | 298.15 | 0.435 | 12.366 | -3.687 |
T.W.MeV.Y.W | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 102 | 55 | 3,320 | 1,530 | -160.94366 | 43.45 | 298.15 | 0.543 | 11.362 | -3.388 |
S.G.Mec.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 74 | 37 | 3,813 | 1,256 | -114.84212 | 26.583 | 298.15 | 0.485 | 12.892 | -3.844 |
Mey.W.Y.Mey.C | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 104 | 58 | 3,152 | 1,938 | -169.09102 | 32.156 | 298.15 | 0.9 | 11.498 | -3.428 |
Mev.C.f.MeI.a | CC[C@H](C)[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 82 | 39 | 6,869 | 1,402 | -120.28065 | 37.81 | 298.15 | 0.668 | 14.271 | -4.255 |
P.MeN.F.MeN.N | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 82 | 44 | 894 | 238 | -135.51037 | 41.774 | 298.15 | 0.516 | 9.2 | -2.743 |
I.N.L.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 40 | 3,397 | 1,789 | -124.43769 | 0.515 | 298.15 | 0.765 | 13.036 | -3.887 |
L.I.Mec.Q.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 93 | 46 | 3,838 | 1,839 | -140.85592 | 46.162 | 298.15 | 0.548 | 11.776 | -3.511 |
T.T.A.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 64 | 31 | 1,175 | 264 | -100.78168 | 40.282 | 298.15 | 0.238 | 10.833 | -3.23 |
Q.I.Y.A.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 43 | 3,337 | 1,451 | -133.944 | 49.495 | 298.15 | 0.449 | 11.356 | -3.386 |
L.L.Y.A.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)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 40 | 8,014 | 2,938 | -125.18065 | 8.613 | 298.15 | 1.129 | 15.594 | -4.649 |
P.A.Q.MeL.G | CC(C)C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 70 | 34 | 2,289 | 748 | -107.63281 | 38.65 | 298.15 | 0.413 | 11.298 | -3.369 |
L.N.Y.Y.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 95 | 51 | 2,499 | 1,537 | -151.96282 | 21.285 | 298.15 | 0.597 | 11.385 | -3.394 |
N.I.W.N.T | CC[C@H](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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 45 | 1,131 | 361 | -138.66911 | 38.412 | 298.15 | 0.508 | 10.149 | -3.026 |
MeV.Mel.q.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O | 5 | 84 | 38 | 9,801 | 2,856 | -121.30615 | 14.704 | 298.15 | 0.895 | 15.672 | -4.673 |
S.W.L.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 52 | 1,378 | 604 | -154.10678 | 17.318 | 298.15 | 0.522 | 12.052 | -3.593 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.