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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.Mef.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 64 | 32 | 2,300 | 480 | -98.84035 | 24.64 | 298.15 | 0.895 | 11.733 | -3.498 |
Q.C.N.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 31 | 238 | 238 | -99.37633 | 18.875 | 298.15 | 0.773 | 5.904 | -1.76 |
G.F.W.MeG | CN1CC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 61 | 34 | 515 | 284 | -98.32324 | 59.217 | 298.15 | 0.687 | 6.902 | -2.058 |
T.G.f.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 30 | 849 | 129 | -92.42729 | 26.95 | 298.15 | 0.356 | 11.22 | -3.345 |
Mel.C.Q.S | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 30 | 2,666 | 1,321 | -96.77744 | 9.212 | 298.15 | 0.675 | 12.238 | -3.649 |
C.MeI.V.n | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 63 | 30 | 3,069 | 503 | -95.88186 | 23.355 | 298.15 | 0.567 | 13.223 | -3.943 |
L.P.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 2,274 | 479 | -95.53112 | 26.732 | 298.15 | 0.584 | 12.638 | -3.768 |
L.N.F.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 74 | 39 | 2,206 | 1,319 | -116.98805 | 16.808 | 298.15 | 0.696 | 10.811 | -3.223 |
Mef.MeY.p.Mes | CN1C(=O)[C@@H](CO)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 75 | 39 | 2,465 | 452 | -116.70555 | 27.69 | 298.15 | 0.408 | 11.564 | -3.448 |
MeA.F.Q.S | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 32 | 937 | 340 | -98.91972 | 56.59 | 298.15 | 0.307 | 7.901 | -2.356 |
G.Y.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 66 | 32 | 1,852 | 469 | -98.77085 | 21.928 | 298.15 | 0.458 | 12.678 | -3.78 |
Y.Y.s.P | O=C1N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 67 | 37 | 1,123 | 644 | -111.2931 | 7.993 | 298.15 | 0.984 | 10.503 | -3.131 |
Mef.P.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 3,576 | 988 | -115.81664 | 11.83 | 298.15 | 0.598 | 13.556 | -4.042 |
G.I.C.P | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 937 | 294 | -78.87522 | 18.188 | 298.15 | 0.926 | 10.856 | -3.237 |
q.Meq.MeA.Meq | C[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 70 | 35 | 803 | 182 | -111.95815 | 69.772 | 298.15 | 0.135 | 9.681 | -2.886 |
I.A.V.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 65 | 31 | 1,556 | 144 | -94.69763 | 40.791 | 298.15 | 0.355 | 13.166 | -3.925 |
i.Q.V.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 31 | 2,056 | 420 | -98.97651 | 74.63 | 298.15 | 0.246 | 11.073 | -3.301 |
Men.G.N.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 52 | 28 | 201 | 81 | -88.62432 | 37.563 | 298.15 | 0.733 | 6.585 | -1.963 |
S.A.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 27 | 1,633 | 285 | -87.03725 | 22.514 | 298.15 | 0.441 | 12.387 | -3.693 |
f.F.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N1 | 4 | 58 | 32 | 264 | 137 | -94.64433 | 32.885 | 298.15 | 0.469 | 6.536 | -1.949 |
I.I.V.t | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 30 | 2,700 | 435 | -96.54453 | 45.414 | 298.15 | 0.492 | 12.557 | -3.744 |
MeV.I.G.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 56 | 26 | 1,615 | 82 | -83.86871 | 57.763 | 298.15 | 0.382 | 11.896 | -3.547 |
W.I.A.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC1=O | 4 | 63 | 32 | 1,497 | 342 | -96.10826 | 18.035 | 298.15 | 0.532 | 12.95 | -3.861 |
W.p.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 34 | 851 | 848 | -101.58853 | 8.078 | 298.15 | 1.352 | 9.531 | -2.842 |
S.MeC.N.N | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CS | 4 | 53 | 29 | 454 | 274 | -93.76962 | 36.153 | 298.15 | 0.805 | 6.903 | -2.058 |
MeN.S.T.V | 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 | 1,032 | 136 | -94.43392 | 66.79 | 298.15 | 0.428 | 10.042 | -2.994 |
L.l.Meq.V | CC(C)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 | 3,077 | 848 | -105.30236 | 54.712 | 298.15 | 0.44 | 13.089 | -3.903 |
Men.S.V.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC1=O | 4 | 51 | 26 | 732 | 106 | -84.02964 | 43.964 | 298.15 | 0.557 | 10.046 | -2.995 |
MeG.MeF.G.C | CN1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CS)C1=O | 4 | 51 | 27 | 720 | 132 | -82.1018 | 20.132 | 298.15 | 0.692 | 11.247 | -3.353 |
MeW.MeW.Y.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 89 | 50 | 2,832 | 1,365 | -144.19063 | 21.586 | 298.15 | 1.142 | 11.627 | -3.467 |
N.Q.Mei.P | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 33 | 2,161 | 782 | -104.45286 | 18.083 | 298.15 | 0.671 | 11.599 | -3.458 |
S.W.MeN.S | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 4 | 63 | 35 | 1,099 | 684 | -107.55652 | 17.769 | 298.15 | 1.223 | 9.713 | -2.896 |
N.L.Mec.P | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 4 | 61 | 30 | 3,207 | 1,168 | -94.86969 | 15.543 | 298.15 | 0.896 | 12.551 | -3.742 |
MeV.I.S.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](CO)NC1=O | 4 | 69 | 33 | 2,324 | 481 | -101.92441 | 31.319 | 298.15 | 0.299 | 12.566 | -3.747 |
W.P.Q.Mey | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 43 | 1,829 | 1,096 | -126.89044 | 11.447 | 298.15 | 1.008 | 11.245 | -3.353 |
A.G.Q.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 51 | 27 | 206 | 98 | -86.46734 | 56.62 | 298.15 | 0.542 | 5.129 | -1.529 |
Y.A.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,927 | 568 | -107.32754 | 22.688 | 298.15 | 0.747 | 12.395 | -3.696 |
C.Y.N.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 33 | 516 | 317 | -101.17832 | 30.605 | 298.15 | 0.867 | 6.637 | -1.979 |
MeF.Q.G.S | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 58 | 31 | 1,261 | 523 | -95.74978 | 16.777 | 298.15 | 0.75 | 9.62 | -2.868 |
T.F.T.q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 65 | 34 | 2,078 | 831 | -106.15799 | 34.539 | 298.15 | 0.809 | 10.565 | -3.15 |
Y.Mew.Mei.MeN | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 87 | 45 | 6,859 | 1,510 | -134.22464 | 23.189 | 298.15 | 0.755 | 15.32 | -4.568 |
t.F.y.t | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 69 | 37 | 1,441 | 423 | -112.29629 | 21.617 | 298.15 | 0.504 | 11.487 | -3.425 |
G.S.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 53 | 30 | 378 | 282 | -93.49509 | 38.848 | 298.15 | 0.833 | 6.048 | -1.803 |
i.L.Q.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 31 | 1,734 | 737 | -99.86899 | 45.688 | 298.15 | 0.323 | 10.99 | -3.277 |
a.MeW.n.w | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 75 | 42 | 1,909 | 1,136 | -122.06139 | 13.829 | 298.15 | 1.03 | 11.746 | -3.502 |
W.I.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 78 | 37 | 3,581 | 1,419 | -111.94148 | 28.174 | 298.15 | 0.507 | 13.646 | -4.069 |
MeS.F.i.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 72 | 34 | 3,502 | 950 | -105.09294 | 21.726 | 298.15 | 0.496 | 12.65 | -3.772 |
MeS.Mef.Mev.C | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 67 | 33 | 3,749 | 570 | -101.99992 | 13.495 | 298.15 | 0.61 | 13.538 | -4.036 |
V.I.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 53 | 25 | 958 | 88 | -80.70357 | 60.98 | 298.15 | 0.445 | 10.572 | -3.152 |
Mec.Mec.V.F | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 1,886 | 434 | -98.01915 | 46.133 | 298.15 | 0.579 | 11.399 | -3.399 |
Y.F.MeG.G | CN1CC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C1=O | 4 | 58 | 32 | 665 | 221 | -94.65515 | 15.172 | 298.15 | 0.577 | 10.441 | -3.113 |
W.I.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 76 | 37 | 3,531 | 1,750 | -110.92824 | 22.159 | 298.15 | 0.683 | 12.751 | -3.802 |
C.I.L.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 31 | 9,516 | 3,059 | -98.88513 | 9.694 | 298.15 | 0.847 | 15.761 | -4.699 |
C.W.A.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 1,066 | 730 | -93.91138 | 6.787 | 298.15 | 0.953 | 10.72 | -3.196 |
C.Mel.P.Meq | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 67 | 32 | 1,791 | 366 | -101.20766 | 20.101 | 298.15 | 0.19 | 11.332 | -3.379 |
C.P.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 604 | 205 | -88.54492 | 41.062 | 298.15 | 0.693 | 8.456 | -2.521 |
N.MeA.C.MeA | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 51 | 26 | 715 | 52 | -83.21757 | 79.657 | 298.15 | 0.25 | 9.699 | -2.892 |
I.V.q.t | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 31 | 1,600 | 312 | -99.87337 | 68.112 | 298.15 | 0.311 | 10.695 | -3.189 |
F.Q.G.y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 65 | 36 | 1,162 | 701 | -107.48576 | 15.356 | 298.15 | 1.219 | 10.561 | -3.149 |
I.Mey.Mey.s | CC[C@H](C)[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 | 78 | 40 | 2,219 | 564 | -121.79981 | 21.3 | 298.15 | 0.558 | 11.761 | -3.506 |
MeA.L.N.W | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 70 | 36 | 3,047 | 756 | -108.93424 | 25.41 | 298.15 | 0.604 | 13.001 | -3.876 |
Mec.F.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 75 | 35 | 7,425 | 1,345 | -107.43988 | 12.182 | 298.15 | 0.61 | 15.429 | -4.6 |
MeC.Men.F.w | CN1C(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 4 | 75 | 41 | 1,396 | 377 | -120.73009 | 27.612 | 298.15 | 0.991 | 11.62 | -3.464 |
W.G.Q.F | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 38 | 750 | 596 | -111.15385 | 26.928 | 298.15 | 1.371 | 8.578 | -2.557 |
C.G.V.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 45 | 23 | 750 | 234 | -73.62978 | 7.737 | 298.15 | 0.567 | 10.547 | -3.144 |
N.W.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 37 | 1,460 | 737 | -111.09233 | 12.565 | 298.15 | 0.714 | 10.877 | -3.243 |
MeY.Q.Y.G | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 69 | 38 | 1,620 | 632 | -114.73256 | 21.156 | 298.15 | 0.461 | 9.201 | -2.743 |
Q.S.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 1,620 | 635 | -99.86633 | 33.887 | 298.15 | 0.475 | 11.165 | -3.329 |
C.n.Y.Y | NC(=O)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 38 | 1,699 | 1,175 | -114.81128 | 2.287 | 298.15 | 1.133 | 12.681 | -3.781 |
W.S.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 56 | 31 | 438 | 297 | -94.73191 | 25.789 | 298.15 | 0.804 | 7.57 | -2.257 |
W.Mew.n.C | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 43 | 2,314 | 1,739 | -125.30579 | 6.388 | 298.15 | 1.27 | 11.904 | -3.549 |
a.N.L.Men | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 60 | 30 | 2,130 | 237 | -95.96743 | 35.067 | 298.15 | 0.485 | 11.475 | -3.421 |
Q.Met.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](CCC(N)=O)NC1=O | 4 | 72 | 33 | 2,385 | 677 | -106.20576 | 36.904 | 298.15 | 0.349 | 12.538 | -3.738 |
MeY.MeI.Y.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 83 | 41 | 5,682 | 1,385 | -124.06298 | 24.303 | 298.15 | 0.473 | 14.217 | -4.239 |
S.MeF.MeW.C | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 72 | 39 | 2,368 | 743 | -115.13309 | 41.772 | 298.15 | 0.87 | 10.389 | -3.097 |
F.A.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 38 | 1,462 | 569 | -110.99278 | 27.887 | 298.15 | 0.6 | 12.193 | -3.635 |
T.N.T.Y | C[C@@H](O)[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 | 63 | 34 | 972 | 398 | -107.0682 | 31.04 | 298.15 | 0.695 | 9.747 | -2.906 |
Y.I.Q.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](CCC(N)=O)NC1=O | 4 | 73 | 36 | 2,632 | 771 | -111.60332 | 34.686 | 298.15 | 0.384 | 11.711 | -3.492 |
C.F.N.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 1,273 | 847 | -106.65458 | 21.684 | 298.15 | 1.452 | 10.658 | -3.178 |
L.V.N.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 27 | 1,395 | 326 | -86.30169 | 26.988 | 298.15 | 0.577 | 12.262 | -3.656 |
A.P.f.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 34 | 508 | 120 | -99.07226 | 21.347 | 298.15 | 0.748 | 10.506 | -3.132 |
w.V.G.MeT | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 4 | 64 | 33 | 2,000 | 488 | -100.16962 | 27.214 | 298.15 | 0.736 | 12.937 | -3.857 |
Y.Mew.Mec.S | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 40 | 3,148 | 1,671 | -119.20861 | 12.768 | 298.15 | 0.959 | 13.042 | -3.888 |
V.MeI.F.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 74 | 34 | 2,844 | 288 | -104.19724 | 57.139 | 298.15 | 0.2 | 13.407 | -3.997 |
C.A.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 4 | 54 | 26 | 2,758 | 647 | -83.94633 | 11.962 | 298.15 | 0.362 | 12.754 | -3.803 |
A.I.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 58 | 26 | 1,631 | 110 | -82.97463 | 43.856 | 298.15 | 0.425 | 12.572 | -3.748 |
MeT.F.C.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 65 | 34 | 1,847 | 698 | -105.33602 | 19.833 | 298.15 | 0.525 | 10.6 | -3.16 |
P.T.A.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 48 | 24 | 336 | 38 | -76.5325 | 46.889 | 298.15 | 0.544 | 9.871 | -2.943 |
C.MeF.P.MeF | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 4 | 71 | 37 | 2,172 | 259 | -108.65531 | 23.165 | 298.15 | 0.859 | 12.536 | -3.738 |
L.A.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 55 | 25 | 1,548 | 188 | -79.80745 | 25.446 | 298.15 | 0.507 | 12.707 | -3.789 |
MeA.W.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C1=O | 4 | 77 | 41 | 3,036 | 1,339 | -118.73473 | 17.937 | 298.15 | 0.615 | 13.198 | -3.935 |
y.S.q.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 2,898 | 1,609 | -109.33548 | 11.671 | 298.15 | 0.784 | 12.135 | -3.618 |
Meq.MeF.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 2,422 | 935 | -127.88442 | 22.961 | 298.15 | 0.482 | 11.355 | -3.386 |
I.Q.G.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 29 | 866 | 447 | -92.79458 | 20.599 | 298.15 | 0.529 | 9.276 | -2.766 |
V.Q.P.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 629 | 224 | -98.12987 | 68.365 | 298.15 | 0.62 | 7.2 | -2.147 |
t.N.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 68 | 36 | 2,084 | 1,033 | -109.83482 | 42.744 | 298.15 | 0.91 | 10.785 | -3.215 |
Mec.Met.A.P | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 27 | 1,510 | 141 | -86.11208 | 16.528 | 298.15 | 0.706 | 12.482 | -3.722 |
T.I.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 64 | 32 | 1,614 | 499 | -99.67322 | 27.685 | 298.15 | 0.492 | 12.12 | -3.614 |
a.MeT.s.Mec | C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 52 | 26 | 1,827 | 247 | -84.84467 | 23.547 | 298.15 | 0.517 | 12.169 | -3.628 |
S.Met.C.Q | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 56 | 29 | 1,434 | 831 | -94.50846 | 16.401 | 298.15 | 0.752 | 10.478 | -3.124 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.