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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
i.W.C.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 2,494 | 1,396 | -104.67426 | 7.807 | 298.15 | 0.828 | 12.206 | -3.639 |
MeS.L.T.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 31 | 1,634 | 494 | -100.76809 | 44.348 | 298.15 | 0.525 | 10.842 | -3.233 |
W.W.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 41 | 991 | 716 | -119.71523 | 20.142 | 298.15 | 1.102 | 9.059 | -2.701 |
MeA.N.L.MeY | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 70 | 35 | 3,183 | 403 | -108.43551 | 30.388 | 298.15 | 0.455 | 13.357 | -3.982 |
T.c.S.c | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 4 | 47 | 25 | 1,068 | 648 | -81.76369 | 12.206 | 298.15 | 1.054 | 9.896 | -2.95 |
V.V.N.MeN | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 31 | 944 | 106 | -99.13309 | 88.725 | 298.15 | 0.203 | 9.809 | -2.925 |
V.y.i.i | 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@H](C)CC)NC1=O | 4 | 75 | 35 | 2,895 | 722 | -108.27666 | 32.44 | 298.15 | 0.368 | 13.431 | -4.004 |
I.P.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 31 | 2,087 | 557 | -97.96005 | 34.949 | 298.15 | 0.527 | 11.579 | -3.452 |
MeA.G.t.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](C)N(C)C1=O | 4 | 50 | 24 | 937 | 24 | -77.54083 | 75.637 | 298.15 | 0.323 | 10.922 | -3.256 |
T.MeA.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 30 | 1,762 | 372 | -96.70193 | 65.941 | 298.15 | 0.243 | 10.49 | -3.128 |
Q.MeA.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 63 | 30 | 3,105 | 562 | -95.87817 | 18.499 | 298.15 | 0.454 | 13.361 | -3.983 |
A.MeY.l.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(C)C)C(=O)N1C | 4 | 75 | 35 | 5,671 | 622 | -108.27204 | 30.089 | 298.15 | 0.556 | 14.867 | -4.432 |
C.i.I.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 66 | 31 | 1,954 | 802 | -99.05165 | 42.214 | 298.15 | 0.402 | 10.437 | -3.112 |
S.a.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 30 | 1,602 | 346 | -92.42801 | 13.908 | 298.15 | 0.498 | 12.405 | -3.699 |
C.C.L.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C1=O | 4 | 55 | 27 | 2,576 | 1,014 | -87.19035 | 4.111 | 298.15 | 0.673 | 13.528 | -4.033 |
MeI.q.Meq.Q | CC[C@H](C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 76 | 37 | 2,810 | 999 | -118.29524 | 32.577 | 298.15 | 0.532 | 11.734 | -3.498 |
V.A.MeW.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 4 | 63 | 32 | 1,443 | 179 | -96.10528 | 32.258 | 298.15 | 0.247 | 12.653 | -3.772 |
G.i.S.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 44 | 22 | 332 | 64 | -71.20125 | 43.085 | 298.15 | 0.504 | 7.728 | -2.304 |
MeS.Men.MeS.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 59 | 30 | 1,658 | 270 | -98.48901 | 32.4 | 298.15 | 0.323 | 11.585 | -3.454 |
P.N.F.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 146 | 91 | -99.17165 | 29.8 | 298.15 | 0.611 | 5.829 | -1.738 |
Q.Mec.Q.w | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CS | 4 | 72 | 39 | 891 | 638 | -118.67898 | 23.17 | 298.15 | 0.974 | 8.351 | -2.49 |
G.P.N.W | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 33 | 142 | 139 | -98.42483 | 25.083 | 298.15 | 0.814 | 5.476 | -1.633 |
Y.T.Q.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 37 | 1,143 | 686 | -115.83435 | 31.412 | 298.15 | 1.424 | 9.257 | -2.76 |
F.I.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 40 | 2,420 | 1,180 | -116.31738 | 22.541 | 298.15 | 0.89 | 11.568 | -3.449 |
Y.S.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 33 | 870 | 394 | -103.89778 | 9.722 | 298.15 | 0.576 | 9.317 | -2.778 |
I.T.F.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 3,805 | 1,324 | -102.00518 | 17.228 | 298.15 | 0.518 | 13.389 | -3.992 |
p.F.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O | 4 | 67 | 34 | 1,964 | 913 | -103.34845 | 14.15 | 298.15 | 0.88 | 12.341 | -3.679 |
W.V.MeI.MeL | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 84 | 39 | 5,553 | 997 | -118.26758 | 12.832 | 298.15 | 0.584 | 15.143 | -4.515 |
Y.A.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 1,298 | 394 | -96.50262 | 13.056 | 298.15 | 0.438 | 11.906 | -3.55 |
V.I.N.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 30 | 2,386 | 625 | -96.69772 | 43.353 | 298.15 | 0.484 | 11.773 | -3.51 |
Meq.W.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 86 | 44 | 4,005 | 1,588 | -130.1544 | 31.374 | 298.15 | 0.623 | 12.881 | -3.84 |
V.L.V.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 30 | 2,999 | 469 | -95.64784 | 49.654 | 298.15 | 0.319 | 13.436 | -4.006 |
W.t.MeN.W | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 79 | 44 | 1,913 | 1,162 | -129.2939 | 23.587 | 298.15 | 0.986 | 10.538 | -3.142 |
S.Mev.q.G | CC(C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 4 | 54 | 27 | 1,240 | 284 | -87.19477 | 42.398 | 298.15 | 0.658 | 10.222 | -3.048 |
Meq.L.F.A | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 34 | 4,067 | 1,159 | -104.3561 | 24.283 | 298.15 | 0.438 | 12.44 | -3.709 |
L.I.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 32 | 3,859 | 1,043 | -102.13782 | 42.936 | 298.15 | 0.481 | 12.356 | -3.684 |
S.Y.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 33 | 1,277 | 447 | -101.82488 | 26.295 | 298.15 | 0.613 | 9.803 | -2.923 |
y.A.W.N | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 1,231 | 790 | -115.23268 | 10.823 | 298.15 | 0.97 | 10.863 | -3.239 |
L.I.Mes.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CO)N(C)C1=O | 4 | 59 | 27 | 2,758 | 728 | -87.03117 | 18.589 | 298.15 | 0.523 | 12.823 | -3.823 |
s.Q.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O | 4 | 58 | 31 | 793 | 364 | -95.75544 | 31.093 | 298.15 | 1.114 | 9.613 | -2.866 |
I.s.W.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC1=O | 4 | 75 | 40 | 3,138 | 1,864 | -119.1337 | 9.172 | 298.15 | 0.758 | 12.791 | -3.814 |
MeC.MeQ.MeC.A | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 58 | 29 | 1,756 | 129 | -92.79372 | 59.956 | 298.15 | 0.511 | 11.02 | -3.286 |
Meq.F.q.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 4 | 68 | 36 | 2,071 | 1,236 | -111.74933 | 27.989 | 298.15 | 1.292 | 10.419 | -3.106 |
Mef.A.G.F | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 60 | 32 | 607 | 122 | -93.74859 | 21.462 | 298.15 | 0.278 | 10.991 | -3.277 |
Mel.I.Q.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 75 | 34 | 2,978 | 548 | -109.37209 | 53.378 | 298.15 | 0.363 | 12.637 | -3.768 |
T.MeC.MeG.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 49 | 25 | 1,557 | 417 | -80.86175 | 32.334 | 298.15 | 0.684 | 11.083 | -3.305 |
MeA.N.MeA.N | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 54 | 28 | 750 | 32 | -89.63265 | 49.373 | 298.15 | 0.404 | 10.643 | -3.173 |
G.N.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 31 | 907 | 259 | -94.85452 | 31.656 | 298.15 | 0.782 | 10.647 | -3.174 |
Y.W.N.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 76 | 42 | 1,860 | 894 | -125.63229 | 19.093 | 298.15 | 0.561 | 10.412 | -3.104 |
P.Y.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 34 | 1,099 | 265 | -103.0844 | 17.565 | 298.15 | 0.862 | 12.074 | -3.6 |
G.P.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 42 | 22 | 123 | 47 | -69.37623 | 35.127 | 298.15 | 0.738 | 6.734 | -2.008 |
MeI.W.Y.Mes | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 81 | 42 | 3,430 | 1,472 | -125.45998 | 38.062 | 298.15 | 0.666 | 11.999 | -3.578 |
MeF.S.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 55 | 29 | 583 | 160 | -90.15315 | 48.788 | 298.15 | 0.274 | 8.085 | -2.411 |
Q.MeC.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 32 | 1,441 | 310 | -102.21831 | 31.301 | 298.15 | 0.356 | 11.82 | -3.524 |
C.N.C.w | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 34 | 936 | 916 | -102.75651 | 10.112 | 298.15 | 1.468 | 9.472 | -2.824 |
Q.Y.P.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 35 | 449 | 312 | -106.41753 | 15.739 | 298.15 | 0.915 | 8.118 | -2.42 |
N.V.q.A | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 57 | 29 | 1,137 | 411 | -92.80062 | 50.815 | 298.15 | 0.424 | 8.811 | -2.627 |
Mef.A.C.G | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 51 | 27 | 873 | 174 | -82.10399 | 27.888 | 298.15 | 0.404 | 9.633 | -2.872 |
MeI.MeI.MeN.F | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 81 | 38 | 4,684 | 404 | -117.01692 | 58.063 | 298.15 | 0.313 | 13.643 | -4.068 |
I.F.S.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 3,074 | 920 | -102.82133 | 32.619 | 298.15 | 0.574 | 12.494 | -3.725 |
s.W.i.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 2,596 | 1,659 | -122.8023 | 11.951 | 298.15 | 1.084 | 12.216 | -3.642 |
Y.G.MeW.Y | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 43 | 1,674 | 991 | -124.53057 | 35.175 | 298.15 | 1.156 | 9.509 | -2.835 |
C.F.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 30 | 852 | 407 | -93.40113 | 14.282 | 298.15 | 0.693 | 9.749 | -2.907 |
G.MeS.S.MeS | CN1C(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]1CO | 4 | 46 | 24 | 788 | 262 | -79.32234 | 52.145 | 298.15 | 0.818 | 8.4 | -2.504 |
S.I.Y.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 1,328 | 328 | -96.50466 | 17.169 | 298.15 | 0.557 | 11.506 | -3.431 |
MeT.l.P.Q | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 32 | 2,482 | 674 | -102.03081 | 27.968 | 298.15 | 0.689 | 11.526 | -3.437 |
Mel.Y.Q.Meq | CC(C)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](CCC(N)=O)C(=O)N1C | 4 | 80 | 40 | 3,024 | 1,191 | -124.42665 | 28.331 | 298.15 | 0.437 | 11.616 | -3.463 |
W.I.T.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 84 | 44 | 4,228 | 2,128 | -129.13331 | 17.298 | 298.15 | 0.587 | 13.18 | -3.93 |
MeY.Mes.MeY.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 76 | 40 | 2,562 | 434 | -122.69631 | 24.637 | 298.15 | 0.352 | 12.64 | -3.769 |
I.Y.F.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 38 | 2,770 | 591 | -113.66187 | 17.568 | 298.15 | 0.642 | 13.891 | -4.142 |
Men.C.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 36 | 2,140 | 1,188 | -109.9094 | 15.202 | 298.15 | 0.792 | 10.758 | -3.208 |
I.S.Mef.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 73 | 36 | 4,893 | 1,801 | -111.58272 | 10.185 | 298.15 | 0.577 | 14.029 | -4.183 |
C.Q.Mew.P | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 37 | 2,099 | 1,382 | -111.16926 | 10.268 | 298.15 | 1.208 | 10.755 | -3.206 |
Y.I.V.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 80 | 41 | 2,732 | 1,126 | -121.40415 | 18.168 | 298.15 | 0.575 | 13.003 | -3.877 |
C.P.S.W | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 60 | 33 | 319 | 314 | -99.2422 | 29.312 | 298.15 | 1.167 | 6.35 | -1.893 |
T.P.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 2,308 | 542 | -93.26624 | 22.568 | 298.15 | 0.866 | 12.969 | -3.867 |
S.T.MeW.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 73 | 40 | 1,730 | 753 | -120.03241 | 54.446 | 298.15 | 0.93 | 9.947 | -2.966 |
G.F.N.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 55 | 31 | 149 | 116 | -95.0176 | 70.438 | 298.15 | 0.438 | 3.542 | -1.056 |
I.S.Q.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 37 | 1,043 | 672 | -112.99497 | 18.21 | 298.15 | 0.657 | 9.948 | -2.966 |
I.MeT.MeG.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 57 | 27 | 2,761 | 497 | -87.11492 | 24.592 | 298.15 | 0.839 | 12.822 | -3.823 |
Meq.A.N.p | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 1,025 | 309 | -94.95281 | 16.991 | 298.15 | 0.82 | 10.636 | -3.171 |
P.W.Y.s | O=C1N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 70 | 39 | 966 | 732 | -114.96013 | 28.182 | 298.15 | 1.11 | 7.613 | -2.27 |
P.Y.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 35 | 3,279 | 978 | -108.15914 | 10.147 | 298.15 | 0.54 | 13.616 | -4.06 |
C.n.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 57 | 28 | 1,927 | 392 | -89.54529 | 30.815 | 298.15 | 0.544 | 11.81 | -3.521 |
MeY.A.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 64 | 32 | 2,502 | 580 | -99.66869 | 21.042 | 298.15 | 0.494 | 13.249 | -3.95 |
V.S.c.Mew | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 2,318 | 834 | -103.41204 | 9.503 | 298.15 | 0.628 | 12.728 | -3.795 |
G.W.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 62 | 35 | 382 | 382 | -105.92733 | 11.691 | 298.15 | 0.864 | 7.159 | -2.135 |
P.W.s.s | O=C1N[C@H](CO)C(=O)N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 60 | 33 | 838 | 829 | -100.05192 | 7.622 | 298.15 | 1.017 | 8.523 | -2.541 |
MeT.MeT.N.Q | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 65 | 33 | 457 | 70 | -107.26596 | 98.239 | 298.15 | 0.042 | 8.615 | -2.569 |
MeF.Y.Mew.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 93 | 48 | 7,922 | 1,299 | -139.45184 | 17.836 | 298.15 | 0.664 | 15.256 | -4.549 |
Met.Met.G.P | C[C@H](O)[C@@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 55 | 27 | 1,181 | 108 | -86.92936 | 22.361 | 298.15 | 0.586 | 12.056 | -3.594 |
N.y.Met.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 74 | 37 | 2,248 | 423 | -115.66553 | 55.386 | 298.15 | 0.373 | 12.818 | -3.822 |
MeV.C.V.t | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 60 | 28 | 2,193 | 343 | -90.28459 | 18.076 | 298.15 | 0.365 | 13.266 | -3.955 |
W.Y.F.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 89 | 51 | 1,454 | 987 | -143.09029 | 20.816 | 298.15 | 1.302 | 10.237 | -3.052 |
A.C.t.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 29 | 1,160 | 353 | -89.34158 | 14.23 | 298.15 | 0.523 | 11.254 | -3.355 |
MeN.l.MeI.Mev | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N1C | 4 | 77 | 34 | 5,236 | 264 | -108.46697 | 41.239 | 298.15 | 0.47 | 15.33 | -4.571 |
MeV.Q.MeI.G | CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 65 | 30 | 2,627 | 119 | -95.79912 | 83.964 | 298.15 | 0.239 | 11.636 | -3.469 |
Mec.S.C.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]1CS | 4 | 57 | 31 | 2,337 | 1,562 | -96.65445 | 3.88 | 298.15 | 0.812 | 12.734 | -3.797 |
G.C.G.Mew | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 52 | 29 | 484 | 288 | -86.67632 | 8.837 | 298.15 | 0.69 | 9.316 | -2.778 |
a.Y.a.L | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 4 | 60 | 30 | 1,643 | 141 | -92.44699 | 20.332 | 298.15 | 0.465 | 13.794 | -4.113 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.