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.V.P.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 27 | 669 | 90 | -86.92794 | 51.16 | 298.15 | 0.46 | 9.182 | -2.738 |
G.F.G.Mel | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 4 | 56 | 28 | 789 | 67 | -85.19 | 31.687 | 298.15 | 0.469 | 11.371 | -3.39 |
G.C.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 60 | 30 | 2,337 | 476 | -91.60568 | 9.382 | 298.15 | 0.584 | 13.881 | -4.139 |
N.P.F.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 40 | 336 | 244 | -116.48483 | 48.227 | 298.15 | 0.788 | 5.467 | -1.63 |
a.I.T.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 29 | 3,100 | 588 | -93.36985 | 19.425 | 298.15 | 0.39 | 13.912 | -4.148 |
a.MeG.C.T | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CN(C)C1=O | 4 | 45 | 23 | 969 | 154 | -74.44926 | 14.193 | 298.15 | 0.444 | 11.681 | -3.483 |
C.W.Mei.y | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 78 | 41 | 3,374 | 1,648 | -121.48284 | 13.239 | 298.15 | 0.763 | 13.392 | -3.993 |
S.Q.G.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 46 | 25 | 382 | 376 | -80.94274 | 18.81 | 298.15 | 0.849 | 6.166 | -1.838 |
Q.V.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 29 | 2,904 | 436 | -92.63962 | 31.966 | 298.15 | 0.297 | 11.361 | -3.387 |
MeT.MeY.I.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)CN(C)C1=O | 4 | 70 | 34 | 3,352 | 362 | -106.00374 | 22.555 | 298.15 | 0.339 | 14.865 | -4.432 |
Mef.I.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 85 | 42 | 4,976 | 1,825 | -123.6578 | 25.179 | 298.15 | 0.691 | 14.011 | -4.177 |
q.P.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 74 | 38 | 2,212 | 1,402 | -114.26087 | 10.952 | 298.15 | 0.715 | 11.154 | -3.326 |
S.s.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,129 | 572 | -104.22974 | 20.779 | 298.15 | 0.835 | 10.283 | -3.066 |
n.Mel.G.Mey | CC(C)C[C@@H]1C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 67 | 34 | 2,671 | 400 | -105.26692 | 29.651 | 298.15 | 0.321 | 11.59 | -3.456 |
Q.V.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 1,246 | 259 | -93.53542 | 81.728 | 298.15 | 0.388 | 8.819 | -2.629 |
Mel.I.A.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O | 4 | 73 | 31 | 7,019 | 775 | -98.80386 | 39.983 | 298.15 | 0.657 | 15.288 | -4.558 |
W.V.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 35 | 1,511 | 625 | -106.50158 | 44.73 | 298.15 | 0.552 | 11.292 | -3.367 |
V.Q.S.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 66 | 31 | 1,115 | 191 | -99.86657 | 84.268 | 298.15 | 0.192 | 10.594 | -3.158 |
F.I.W.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 41 | 2,809 | 1,273 | -120.4937 | 32.847 | 298.15 | 0.695 | 12.831 | -3.826 |
Y.MeS.A.T | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 929 | 225 | -97.40226 | 30.848 | 298.15 | 0.258 | 10.136 | -3.022 |
Y.I.F.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 39 | 4,186 | 1,012 | -116.8269 | 15.049 | 298.15 | 0.395 | 14.52 | -4.329 |
G.S.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 4 | 44 | 22 | 388 | 105 | -71.20004 | 26.979 | 298.15 | 0.493 | 8.619 | -2.57 |
A.I.T.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 29 | 1,034 | 212 | -93.5367 | 27.451 | 298.15 | 0.662 | 11.254 | -3.355 |
S.P.MeF.Mef | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 71 | 37 | 2,179 | 485 | -109.46819 | 9.911 | 298.15 | 0.471 | 13.11 | -3.909 |
G.F.Mew.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 74 | 41 | 1,525 | 613 | -116.37872 | 6.794 | 298.15 | 0.565 | 12.169 | -3.628 |
MeS.A.L.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 34 | 2,849 | 1,090 | -103.33363 | 9.388 | 298.15 | 0.885 | 13.404 | -3.996 |
Y.a.MeT.c | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 59 | 31 | 2,071 | 513 | -96.58461 | 10.053 | 298.15 | 0.69 | 13.563 | -4.044 |
Met.T.F.Y | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 72 | 38 | 3,680 | 1,391 | -115.45723 | 15.536 | 298.15 | 0.848 | 13.296 | -3.964 |
P.Y.N.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 56 | 31 | 303 | 203 | -94.75584 | 25.878 | 298.15 | 0.906 | 7.099 | -2.116 |
T.C.Met.P | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 56 | 28 | 1,762 | 518 | -90.17411 | 20.792 | 298.15 | 0.704 | 11.33 | -3.378 |
MeQ.MeS.MeQ.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 73 | 35 | 5,932 | 1,177 | -112.6893 | 27.879 | 298.15 | 0.736 | 13.967 | -4.164 |
P.Q.q.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 62 | 32 | 634 | 632 | -100.27709 | 7.434 | 298.15 | 0.917 | 8.239 | -2.456 |
V.V.G.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 50 | 24 | 502 | 46 | -77.53865 | 84.752 | 298.15 | 0.262 | 9.017 | -2.688 |
Mel.V.W.G | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 4 | 69 | 34 | 2,645 | 480 | -102.43652 | 18.608 | 298.15 | 0.548 | 13.641 | -4.067 |
Meq.V.i.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 74 | 33 | 5,768 | 2,150 | -105.3067 | 42.634 | 298.15 | 0.406 | 13.095 | -3.904 |
MeQ.MeF.MeQ.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CCC(N)=O | 4 | 77 | 40 | 1,712 | 357 | -123.68235 | 24.539 | 298.15 | 0.393 | 11.879 | -3.542 |
l.W.F.T | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 40 | 3,172 | 1,226 | -118.22772 | 6.771 | 298.15 | 0.624 | 14.058 | -4.191 |
Mev.W.Q.C | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 71 | 37 | 2,396 | 1,240 | -112.18066 | 29.337 | 298.15 | 0.644 | 10.906 | -3.252 |
MeT.A.V.Met | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 60 | 28 | 2,828 | 322 | -91.1007 | 31.331 | 298.15 | 0.352 | 12.574 | -3.749 |
L.Q.MeI.P | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 72 | 33 | 5,662 | 1,412 | -104.29075 | 19.482 | 298.15 | 0.792 | 14.034 | -4.184 |
F.A.MeS.Mey | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 68 | 36 | 1,849 | 291 | -108.22371 | 16.983 | 298.15 | 0.567 | 13.068 | -3.896 |
C.Q.C.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 799 | 586 | -98.18213 | 13.904 | 298.15 | 0.717 | 7.701 | -2.296 |
W.I.MeW.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)N(C)C1=O | 4 | 94 | 51 | 3,681 | 2,346 | -144.53137 | 18.192 | 298.15 | 0.686 | 11.995 | -3.576 |
P.P.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 28 | 159 | 65 | -87.45043 | 51.29 | 298.15 | 0.474 | 6.414 | -1.912 |
P.F.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 31 | 1,341 | 422 | -93.76522 | 26.242 | 298.15 | 0.96 | 11.11 | -3.312 |
MeT.F.n.P | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 65 | 34 | 1,038 | 276 | -104.24747 | 40.539 | 298.15 | 0.513 | 9.253 | -2.759 |
P.W.W.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 86 | 49 | 1,158 | 1,150 | -137.19267 | 9.176 | 298.15 | 1.499 | 9.769 | -2.912 |
V.S.a.n | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 26 | 407 | 81 | -84.03615 | 85.373 | 298.15 | 0.251 | 7.618 | -2.271 |
T.Q.A.C | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 27 | 514 | 197 | -87.2821 | 41.935 | 298.15 | 0.741 | 8.573 | -2.556 |
MeY.S.Y.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 67 | 37 | 1,760 | 808 | -113.19598 | 21.223 | 298.15 | 0.806 | 9.648 | -2.877 |
S.S.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 45 | 23 | 312 | 79 | -75.26596 | 72.665 | 298.15 | 0.484 | 6.623 | -1.975 |
C.y.a.V | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 1,721 | 553 | -92.51896 | 27.595 | 298.15 | 0.379 | 10.448 | -3.115 |
W.Y.Y.Meq | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 4 | 86 | 48 | 3,555 | 2,493 | -140.52968 | 4.075 | 298.15 | 1.134 | 12.34 | -3.679 |
f.T.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 72 | 39 | 2,534 | 1,188 | -115.95924 | 6.712 | 298.15 | 0.562 | 12.184 | -3.633 |
MeS.V.W.MeC | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 2,768 | 875 | -106.57796 | 12.468 | 298.15 | 0.479 | 12.428 | -3.705 |
MeG.MeY.A.P | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 30 | 619 | 63 | -91.43135 | 36.738 | 298.15 | 0.415 | 10.44 | -3.113 |
C.G.A.S | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 39 | 21 | 199 | 81 | -68.11402 | 27.498 | 298.15 | 0.371 | 5.991 | -1.786 |
V.I.W.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 33 | 1,292 | 362 | -99.27267 | 36.614 | 298.15 | 0.561 | 11.524 | -3.436 |
L.Y.T.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 1,791 | 841 | -109.33369 | 16.717 | 298.15 | 0.416 | 10.187 | -3.037 |
T.L.Mev.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 59 | 27 | 2,063 | 202 | -87.03838 | 33.171 | 298.15 | 0.439 | 13.105 | -3.907 |
Mey.L.P.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 80 | 40 | 3,365 | 421 | -118.99225 | 12.202 | 298.15 | 0.797 | 13.535 | -4.035 |
S.A.V.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 425 | 76 | -89.2604 | 69.018 | 298.15 | 0.234 | 9.125 | -2.721 |
p.Mew.Mew.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 82 | 44 | 1,874 | 551 | -128.12604 | 63.171 | 298.15 | 0.677 | 9.726 | -2.9 |
Mey.N.MeA.A | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 61 | 32 | 1,213 | 79 | -98.93304 | 59.431 | 298.15 | 0.196 | 11.535 | -3.439 |
V.Q.G.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 27 | 99 | 27 | -85.29614 | 47.478 | 298.15 | 0.425 | 7.269 | -2.167 |
Y.S.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 1,458 | 1,000 | -109.32977 | 18.077 | 298.15 | 0.514 | 9.692 | -2.89 |
I.P.V.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 73 | 35 | 3,448 | 630 | -107.26123 | 14.711 | 298.15 | 0.554 | 13.429 | -4.004 |
P.W.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 2,300 | 1,155 | -101.51051 | 13.381 | 298.15 | 1.122 | 11.885 | -3.544 |
I.T.A.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 27 | 922 | 71 | -87.94274 | 47.829 | 298.15 | 0.3 | 11.621 | -3.465 |
Mec.Q.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 35 | 2,128 | 1,080 | -109.41388 | 13.571 | 298.15 | 0.722 | 11.482 | -3.423 |
C.G.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 39 | 21 | 193 | 92 | -68.11473 | 28.688 | 298.15 | 0.391 | 5.975 | -1.781 |
Meq.A.MeI.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 71 | 32 | 5,314 | 417 | -102.13438 | 39.157 | 298.15 | 0.385 | 13.426 | -4.003 |
Mel.Men.Mei.Mel | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 83 | 36 | 6,238 | 323 | -114.79574 | 53.799 | 298.15 | 0.419 | 14.77 | -4.404 |
P.L.Q.p | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 31 | 2,120 | 907 | -96.95272 | 13.668 | 298.15 | 0.77 | 10.896 | -3.249 |
t.G.Meq.C | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 4 | 52 | 27 | 538 | 181 | -87.28213 | 78.859 | 298.15 | 0.36 | 6.044 | -1.802 |
G.L.Met.L | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 62 | 28 | 3,719 | 603 | -90.20611 | 18.036 | 298.15 | 0.711 | 14.676 | -4.376 |
MeF.F.N.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 71 | 39 | 949 | 266 | -116.23921 | 35.808 | 298.15 | 0.758 | 9.152 | -2.729 |
G.S.MeL.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 4 | 64 | 33 | 2,141 | 812 | -100.166 | 26.872 | 298.15 | 1.027 | 11.793 | -3.516 |
l.A.V.S | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 56 | 26 | 1,187 | 93 | -83.87558 | 35.291 | 298.15 | 0.381 | 12.234 | -3.648 |
P.n.Mel.S | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 61 | 30 | 1,225 | 172 | -95.69627 | 47.391 | 298.15 | 0.726 | 10.141 | -3.024 |
W.Mel.Q.F | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 83 | 43 | 3,189 | 1,820 | -126.98884 | 31.003 | 298.15 | 0.753 | 12.225 | -3.645 |
MeY.A.Mes.P | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C1=O | 4 | 62 | 32 | 1,483 | 230 | -98.65515 | 24.853 | 298.15 | 0.453 | 11.844 | -3.531 |
S.p.y.MeN | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 4 | 63 | 34 | 1,674 | 961 | -105.15114 | 15.165 | 298.15 | 0.841 | 10.126 | -3.019 |
Y.Mel.V.N | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 73 | 36 | 4,375 | 1,427 | -111.60101 | 22.861 | 298.15 | 0.654 | 13.619 | -4.06 |
s.L.P.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 27 | 868 | 318 | -86.9208 | 26.136 | 298.15 | 0.871 | 9.716 | -2.897 |
T.MeY.Mey.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 73 | 39 | 2,333 | 653 | -119.5321 | 30.155 | 298.15 | 0.537 | 11.507 | -3.431 |
V.S.P.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 1,290 | 416 | -82.94377 | 14.692 | 298.15 | 0.895 | 10.939 | -3.261 |
W.N.G.S | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 56 | 32 | 138 | 138 | -97.16221 | 78.113 | 298.15 | 0.576 | 2.42 | -0.722 |
q.Mei.S.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 33 | 794 | 168 | -106.36306 | 59.559 | 298.15 | 0.407 | 8.941 | -2.666 |
Meq.S.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 52 | 27 | 1,622 | 713 | -87.27453 | 21.488 | 298.15 | 0.525 | 9.179 | -2.737 |
N.Q.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 31 | 535 | 285 | -99.02732 | 39.666 | 298.15 | 0.885 | 6.985 | -2.083 |
W.G.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 34 | 190 | 190 | -101.59356 | 38.569 | 298.15 | 0.546 | 3.722 | -1.11 |
S.t.V.MeN | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 58 | 29 | 1,565 | 288 | -94.43342 | 58.899 | 298.15 | 0.465 | 10.808 | -3.223 |
S.Mec.l.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 4,208 | 1,210 | -93.44351 | 9.553 | 298.15 | 0.656 | 14.038 | -4.185 |
W.q.S.W | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 76 | 43 | 840 | 834 | -126.12918 | 21.568 | 298.15 | 1.53 | 8.174 | -2.437 |
MeI.A.C.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 57 | 27 | 1,426 | 139 | -85.21241 | 20.779 | 298.15 | 0.521 | 12.383 | -3.692 |
Y.N.Y.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 36 | 619 | 331 | -108.39797 | 27.295 | 298.15 | 0.726 | 7.767 | -2.316 |
L.V.Q.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 31 | 3,917 | 433 | -98.97418 | 45.022 | 298.15 | 0.414 | 12.137 | -3.619 |
P.y.Q.s | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 4 | 63 | 34 | 1,548 | 1,188 | -105.15795 | 6.024 | 298.15 | 1.129 | 10.742 | -3.203 |
S.G.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 45 | 24 | 407 | 208 | -77.69701 | 25.592 | 298.15 | 0.723 | 7.313 | -2.18 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.