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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
T.MeT.MeT.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 30 | 1,769 | 236 | -99.23625 | 39.803 | 298.15 | 0.533 | 12.399 | -3.697 |
S.F.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 33 | 2,350 | 758 | -101.92447 | 19.594 | 298.15 | 0.633 | 12.873 | -3.838 |
Men.w.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 74 | 39 | 3,105 | 1,232 | -118.58984 | 20.587 | 298.15 | 0.805 | 12.384 | -3.692 |
l.S.P.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 66 | 30 | 3,131 | 518 | -95.52458 | 10.313 | 298.15 | 0.565 | 13.829 | -4.123 |
A.l.Mel.Mey | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N1C | 4 | 75 | 35 | 5,315 | 581 | -108.27066 | 27.684 | 298.15 | 0.589 | 14.859 | -4.43 |
MeL.F.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 72 | 34 | 5,127 | 1,522 | -104.27228 | 10.462 | 298.15 | 0.661 | 14.895 | -4.441 |
C.Y.Q.Mes | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]1CO | 4 | 63 | 34 | 663 | 346 | -106.24562 | 18.713 | 298.15 | 0.725 | 8.516 | -2.539 |
MeA.V.Mes.S | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 54 | 26 | 1,460 | 141 | -84.76584 | 86.697 | 298.15 | 0.262 | 10.819 | -3.226 |
V.F.Meq.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 2,032 | 689 | -98.01921 | 39.712 | 298.15 | 0.742 | 10.939 | -3.262 |
A.Y.S.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 34 | 659 | 305 | -101.88969 | 34.96 | 298.15 | 0.58 | 8.927 | -2.661 |
MeS.Mef.Y.Q | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 75 | 40 | 2,024 | 566 | -121.05619 | 6.69 | 298.15 | 0.513 | 10.65 | -3.175 |
A.T.Mev.L | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 62 | 28 | 2,604 | 359 | -90.2076 | 32.649 | 298.15 | 0.383 | 13.463 | -4.014 |
MeC.V.L.y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 4,015 | 1,154 | -105.18359 | 8.341 | 298.15 | 0.611 | 14.623 | -4.36 |
L.Met.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 36 | 5,843 | 2,189 | -112.33675 | 10.983 | 298.15 | 0.682 | 15.1 | -4.502 |
MeY.MeQ.MeN.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 80 | 40 | 4,231 | 582 | -124.42943 | 6.662 | 298.15 | 0.61 | 13.566 | -4.045 |
Mew.Mew.Y.G | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 2,267 | 879 | -131.36345 | 12.014 | 298.15 | 0.794 | 12.244 | -3.651 |
V.Q.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 27 | 1,106 | 146 | -86.30449 | 54.698 | 298.15 | 0.543 | 10.708 | -3.193 |
A.V.C.P | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 1,093 | 170 | -78.87982 | 16.476 | 298.15 | 0.754 | 11.606 | -3.46 |
MeC.F.C.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 4 | 56 | 30 | 2,380 | 1,264 | -91.75993 | 2.56 | 298.15 | 0.898 | 13.489 | -4.022 |
F.V.S.MeT | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,926 | 360 | -99.65682 | 54.449 | 298.15 | 0.382 | 11.468 | -3.419 |
C.I.T.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 2,403 | 1,205 | -106.58184 | 9.008 | 298.15 | 0.846 | 12.994 | -3.874 |
C.A.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 2,216 | 1,127 | -99.34903 | 16.193 | 298.15 | 0.787 | 12.65 | -3.771 |
I.G.Mew.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O | 4 | 73 | 38 | 2,883 | 1,082 | -110.98701 | 14.593 | 298.15 | 0.61 | 13.237 | -3.947 |
Y.Q.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 32 | 1,013 | 529 | -99.83087 | 17.4 | 298.15 | 0.566 | 8.931 | -2.663 |
N.MeQ.i.Q | 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](CCC(N)=O)NC1=O | 4 | 70 | 35 | 1,281 | 620 | -111.9614 | 40.952 | 298.15 | 0.402 | 9.671 | -2.883 |
C.Y.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 39 | 2,056 | 1,704 | -117.97748 | 1.603 | 298.15 | 1.204 | 12.249 | -3.652 |
MeG.P.V.MeN | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 57 | 28 | 1,609 | 115 | -88.45702 | 55.982 | 298.15 | 0.731 | 10.61 | -3.163 |
MeQ.MeQ.MeA.Mes | C[C@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 33 | 2,488 | 270 | -106.35725 | 62.94 | 298.15 | 0.224 | 11.501 | -3.429 |
S.N.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 1,084 | 399 | -92.52286 | 27.517 | 298.15 | 0.805 | 9.625 | -2.87 |
W.L.Q.s | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 939 | 607 | -112.99916 | 18.946 | 298.15 | 0.603 | 9.692 | -2.89 |
MeL.F.l.MeS | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 75 | 35 | 6,347 | 1,670 | -108.25598 | 33.693 | 298.15 | 0.723 | 14.106 | -4.206 |
A.V.MeG.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CN(C)C1=O | 4 | 47 | 23 | 1,334 | 162 | -73.55246 | 24.779 | 298.15 | 0.409 | 11.792 | -3.516 |
A.MeS.G.Mes | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)CNC(=O)[C@H](CO)N(C)C1=O | 4 | 45 | 23 | 657 | 63 | -75.26347 | 20.917 | 298.15 | 0.199 | 10.173 | -3.033 |
P.MeI.P.Q | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 67 | 32 | 2,521 | 645 | -100.1202 | 18.991 | 298.15 | 0.817 | 12.422 | -3.704 |
A.Men.W.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 72 | 40 | 3,086 | 1,336 | -118.39575 | 14.536 | 298.15 | 1.275 | 13.039 | -3.888 |
w.Mey.MeF.Mey | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 95 | 52 | 4,362 | 882 | -148.92085 | 28.081 | 298.15 | 0.635 | 13.4 | -3.995 |
I.F.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 2,864 | 1,013 | -94.8499 | 5.994 | 298.15 | 0.85 | 13.945 | -4.158 |
T.I.f.f | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 2,059 | 548 | -110.48335 | 23.405 | 298.15 | 0.44 | 12.931 | -3.855 |
F.Q.t.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 32 | 708 | 272 | -98.92751 | 40.679 | 298.15 | 0.551 | 9.014 | -2.687 |
Q.L.Mel.Mey | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 82 | 39 | 6,096 | 1,671 | -121.10142 | 27.363 | 298.15 | 0.754 | 14.041 | -4.186 |
L.C.N.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 26 | 1,298 | 572 | -83.21136 | 11.147 | 298.15 | 0.849 | 11.568 | -3.449 |
S.S.L.MeA | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C1=O | 4 | 54 | 26 | 1,180 | 239 | -84.76614 | 36.971 | 298.15 | 0.45 | 11.442 | -3.411 |
Mec.F.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 3,052 | 930 | -98.83911 | 22.092 | 298.15 | 0.554 | 13.176 | -3.928 |
I.Q.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](CCC(N)=O)NC1=O | 4 | 67 | 34 | 604 | 175 | -108.79785 | 45.356 | 298.15 | 0.614 | 7.993 | -2.383 |
G.F.Q.C | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 55 | 30 | 521 | 379 | -91.76892 | 39.563 | 298.15 | 0.729 | 5.662 | -1.688 |
P.P.P.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]12 | 4 | 62 | 32 | 54 | 31 | -94.83268 | 14.497 | 298.15 | 0.237 | 6.007 | -1.791 |
Mey.G.I.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 3,414 | 1,201 | -115.06797 | 16.722 | 298.15 | 0.919 | 12.579 | -3.75 |
V.MeC.MeC.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 51 | 25 | 1,352 | 151 | -79.96096 | 49.047 | 298.15 | 0.637 | 11.067 | -3.3 |
L.P.A.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 1,956 | 423 | -97.76452 | 19.668 | 298.15 | 0.636 | 12.467 | -3.717 |
A.MeF.C.l | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 2,696 | 341 | -94.77714 | 12.941 | 298.15 | 0.6 | 14.105 | -4.205 |
Mey.F.A.P | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 36 | 1,358 | 253 | -106.3162 | 7.293 | 298.15 | 0.394 | 13.422 | -4.002 |
F.Meq.a.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N1C | 4 | 69 | 34 | 2,697 | 398 | -104.3521 | 55.46 | 298.15 | 0.401 | 12.283 | -3.662 |
P.P.Meq.Meq | CN1C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 4 | 68 | 34 | 345 | 75 | -106.61622 | 56.175 | 298.15 | 0.224 | 6.26 | -1.867 |
W.L.P.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 34 | 2,183 | 671 | -101.43061 | 25.192 | 298.15 | 0.9 | 11.8 | -3.518 |
Q.G.T.n | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 52 | 28 | 339 | 186 | -90.53381 | 21.166 | 298.15 | 0.193 | 5.915 | -1.764 |
MeY.A.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 71 | 37 | 2,968 | 676 | -111.40448 | 30.782 | 298.15 | 0.406 | 13.234 | -3.946 |
W.C.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 2,455 | 1,428 | -118.3159 | 16.049 | 298.15 | 1.123 | 12.331 | -3.676 |
T.I.V.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 2,310 | 538 | -92.36527 | 41.949 | 298.15 | 0.703 | 12.062 | -3.596 |
I.Q.Y.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 77 | 40 | 1,411 | 576 | -120.15812 | 25.562 | 298.15 | 0.576 | 10.592 | -3.158 |
V.V.MeL.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 78 | 37 | 3,889 | 991 | -111.9413 | 47.983 | 298.15 | 0.493 | 12.855 | -3.833 |
T.A.P.MeT | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 27 | 1,154 | 82 | -86.93247 | 23.075 | 298.15 | 0.446 | 12.472 | -3.718 |
s.T.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 1,739 | 590 | -94.43063 | 19.065 | 298.15 | 0.732 | 11.592 | -3.456 |
F.L.y.MeL | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 40 | 5,939 | 1,591 | -119.99254 | 3.648 | 298.15 | 0.55 | 15.478 | -4.615 |
Mes.MeI.Meq.S | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 67 | 32 | 1,570 | 265 | -103.92563 | 62.606 | 298.15 | 0.286 | 11.62 | -3.464 |
T.Q.Mev.f | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 70 | 35 | 3,146 | 548 | -108.42434 | 15.798 | 298.15 | 0.744 | 13.674 | -4.077 |
S.S.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 29 | 867 | 402 | -94.42928 | 29.885 | 298.15 | 0.426 | 8.193 | -2.443 |
F.S.W.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 75 | 42 | 882 | 620 | -120.4426 | 13.192 | 298.15 | 1.046 | 10.279 | -3.065 |
L.N.Y.MeY | CC(C)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)NC1=O | 4 | 78 | 41 | 4,752 | 2,159 | -124.22924 | 5.147 | 298.15 | 0.818 | 14.948 | -4.457 |
L.V.A.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 27 | 1,451 | 86 | -87.04448 | 42.167 | 298.15 | 0.291 | 13.158 | -3.923 |
q.V.MeF.Mel | CC(C)C[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 78 | 37 | 4,617 | 1,192 | -113.85435 | 26.672 | 298.15 | 0.597 | 13.401 | -3.996 |
N.G.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 699 | 164 | -84.03427 | 40.833 | 298.15 | 0.49 | 9.737 | -2.903 |
y.C.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 2,935 | 1,149 | -110.57413 | 6.664 | 298.15 | 0.695 | 14.169 | -4.225 |
V.MeV.Q.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 59 | 28 | 1,976 | 158 | -89.47026 | 63.118 | 298.15 | 0.588 | 11.706 | -3.49 |
P.Men.i.L | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 32 | 3,701 | 581 | -101.13181 | 36.42 | 298.15 | 0.787 | 13.135 | -3.916 |
G.MeV.Y.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 68 | 36 | 1,670 | 480 | -108.2344 | 21.605 | 298.15 | 0.666 | 12.79 | -3.813 |
I.A.Mec.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 1,984 | 318 | -76.71334 | 31.652 | 298.15 | 0.567 | 12.035 | -3.588 |
Met.C.T.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 61 | 29 | 2,434 | 560 | -94.35073 | 17.784 | 298.15 | 0.412 | 12.692 | -3.784 |
A.MeW.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 2,044 | 519 | -99.35057 | 33.058 | 298.15 | 0.49 | 11.968 | -3.568 |
T.N.P.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 26 | 63 | 28 | -83.0305 | 40.074 | 298.15 | 0.211 | 4.708 | -1.404 |
L.C.Q.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 35 | 3,014 | 2,004 | -108.51435 | 14.436 | 298.15 | 1.04 | 12.263 | -3.656 |
f.Y.p.MeT | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 72 | 38 | 1,761 | 430 | -113.55 | 11.812 | 298.15 | 0.816 | 12.823 | -3.823 |
Q.w.c.A | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 34 | 1,233 | 903 | -102.68092 | 8.616 | 298.15 | 0.946 | 10.225 | -3.049 |
I.l.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 60 | 28 | 3,678 | 1,209 | -90.28274 | 8.513 | 298.15 | 0.734 | 13.744 | -4.098 |
Mey.S.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 64 | 32 | 3,234 | 763 | -99.66639 | 22.484 | 298.15 | 0.388 | 12.368 | -3.688 |
V.F.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 37 | 2,061 | 435 | -109.58608 | 23.817 | 298.15 | 0.652 | 13.261 | -3.954 |
Mel.Q.Q.Q | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 73 | 36 | 1,632 | 609 | -115.13092 | 47.853 | 298.15 | 0.718 | 10.419 | -3.106 |
MeW.T.V.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 1,413 | 395 | -107.40138 | 32.149 | 298.15 | 0.388 | 10.973 | -3.272 |
Q.T.l.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N1C | 4 | 72 | 33 | 3,362 | 1,083 | -106.20356 | 39.943 | 298.15 | 0.38 | 12.897 | -3.845 |
q.MeY.I.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](CCC(N)=O)NC1=O | 4 | 77 | 39 | 1,017 | 402 | -121.26475 | 38.367 | 298.15 | 0.268 | 10.018 | -2.987 |
W.F.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 77 | 41 | 1,834 | 998 | -120.65511 | 19.296 | 298.15 | 0.602 | 10.912 | -3.253 |
Mei.S.W.MeN | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 74 | 38 | 3,276 | 979 | -116.16264 | 20.066 | 298.15 | 0.547 | 12.19 | -3.634 |
L.C.W.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 1,453 | 853 | -103.41306 | 14.379 | 298.15 | 1.099 | 11.663 | -3.477 |
Q.S.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 59 | 31 | 120 | 119 | -99.02666 | 78.463 | 298.15 | 0.537 | 2.281 | -0.68 |
l.N.T.T | 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](CC(N)=O)NC1=O | 4 | 61 | 30 | 2,057 | 515 | -97.60486 | 13.747 | 298.15 | 0.44 | 12.591 | -3.754 |
L.W.P.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 34 | 1,405 | 522 | -101.43236 | 49.063 | 298.15 | 0.571 | 9.869 | -2.943 |
Q.T.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 1,466 | 503 | -109.33762 | 41.138 | 298.15 | 0.406 | 9.879 | -2.945 |
V.N.G.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 33 | 571 | 313 | -99.4321 | 45.832 | 298.15 | 0.783 | 8.539 | -2.546 |
I.MeW.p.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 80 | 41 | 2,494 | 829 | -119.47723 | 21.348 | 298.15 | 0.738 | 13.14 | -3.918 |
N.T.G.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 46 | 25 | 226 | 90 | -80.94722 | 52.12 | 298.15 | 0.598 | 5.483 | -1.635 |
Q.G.P.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 49 | 26 | 89 | 89 | -82.20566 | 20.252 | 298.15 | 0.776 | 5.774 | -1.722 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.