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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
n.P.Y.G | NC(=O)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 31 | 292 | 198 | -94.75619 | 21.929 | 298.15 | 0.459 | 5.919 | -1.765 |
G.MeN.S.MeG | CN1CC(=O)NCC(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C1=O | 4 | 45 | 24 | 388 | 82 | -77.69359 | 21.785 | 298.15 | 0.234 | 8.179 | -2.439 |
P.W.W.Meq | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 4 | 82 | 45 | 3,239 | 2,396 | -130.55328 | 9.252 | 298.15 | 1.436 | 11.725 | -3.496 |
Mec.Q.y.A | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 62 | 33 | 2,807 | 1,154 | -102.1824 | 19.523 | 298.15 | 0.878 | 11.567 | -3.449 |
MeV.T.G.s | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N1C | 4 | 51 | 25 | 369 | 24 | -81.6015 | 86.118 | 298.15 | 0.244 | 9.039 | -2.695 |
N.N.S.W | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 36 | 474 | 472 | -109.98995 | 32.949 | 298.15 | 1.315 | 6.613 | -1.972 |
p.MeF.A.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 4 | 69 | 33 | 2,460 | 96 | -100.01477 | 45.977 | 298.15 | 0.407 | 13.846 | -4.128 |
W.a.F.P | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 37 | 514 | 241 | -106.81931 | 27.903 | 298.15 | 0.944 | 9.257 | -2.76 |
G.I.G.f | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 53 | 27 | 410 | 81 | -82.02346 | 24.558 | 298.15 | 0.453 | 10.049 | -2.996 |
L.T.N.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 30 | 1,720 | 308 | -96.70413 | 48.174 | 298.15 | 0.475 | 12.241 | -3.65 |
T.y.Q.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 35 | 1,787 | 740 | -109.41639 | 22.111 | 298.15 | 0.646 | 10.097 | -3.011 |
Q.P.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 31 | 525 | 115 | -96.95332 | 10.465 | 298.15 | 0.629 | 10.958 | -3.267 |
A.C.T.G | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 42 | 22 | 506 | 106 | -71.28321 | 20.315 | 298.15 | 0.52 | 9.274 | -2.765 |
Q.P.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 35 | 860 | 272 | -106.5217 | 52.512 | 298.15 | 0.587 | 8.87 | -2.645 |
f.S.C.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 4 | 62 | 34 | 820 | 472 | -101.05792 | 10.653 | 298.15 | 0.872 | 10.127 | -3.019 |
G.W.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 33 | 541 | 368 | -100.33055 | 26.245 | 298.15 | 0.873 | 7.767 | -2.316 |
F.S.MeT.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 65 | 33 | 1,328 | 222 | -103.7219 | 49.073 | 298.15 | 0.332 | 11.706 | -3.49 |
C.Men.Y.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 66 | 35 | 3,331 | 1,063 | -109.40963 | 8.532 | 298.15 | 0.778 | 13.887 | -4.14 |
S.P.A.MeW | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 62 | 33 | 814 | 299 | -99.16024 | 20.906 | 298.15 | 0.677 | 9.741 | -2.904 |
G.I.f.P | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 713 | 116 | -90.52087 | 15.454 | 298.15 | 0.514 | 11.172 | -3.331 |
MeI.Y.a.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 64 | 32 | 2,726 | 456 | -98.85297 | 9.548 | 298.15 | 0.577 | 13.924 | -4.152 |
V.s.t.MeW | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)NC1=O | 4 | 68 | 35 | 1,384 | 276 | -107.39888 | 65.958 | 298.15 | 0.451 | 9.509 | -2.835 |
T.Mes.V.Q | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 1,316 | 379 | -97.59963 | 54.813 | 298.15 | 0.365 | 10.185 | -3.037 |
S.Men.n.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 53 | 29 | 571 | 306 | -94.58426 | 27.577 | 298.15 | 0.925 | 7.843 | -2.338 |
MeN.S.f.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 4 | 72 | 40 | 1,353 | 661 | -118.38376 | 15.754 | 298.15 | 1.046 | 10.736 | -3.201 |
p.a.W.F | C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 37 | 806 | 403 | -106.81842 | 46.793 | 298.15 | 1.072 | 8.662 | -2.582 |
c.C.W.p | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CS)C(=O)N[C@H]1CS | 4 | 60 | 33 | 990 | 984 | -98.41999 | 5.8 | 298.15 | 1.213 | 9.722 | -2.899 |
L.Y.V.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 33 | 3,284 | 964 | -102.01964 | 6.52 | 298.15 | 0.786 | 13.9 | -4.144 |
Y.Y.G.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN1 | 4 | 56 | 32 | 331 | 194 | -95.56703 | 18.304 | 298.15 | 0.774 | 8.151 | -2.43 |
C.P.MeL.MeT | CC(C)C[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 64 | 30 | 3,711 | 659 | -95.60861 | 14.68 | 298.15 | 0.59 | 14.133 | -4.214 |
i.A.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O | 4 | 64 | 28 | 2,984 | 359 | -89.31577 | 37.889 | 298.15 | 0.422 | 13.164 | -3.925 |
F.Mew.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 45 | 3,989 | 1,908 | -130.8549 | 7.024 | 298.15 | 0.75 | 14.181 | -4.228 |
Meq.MeC.V.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 72 | 33 | 3,649 | 795 | -105.3742 | 41.451 | 298.15 | 0.338 | 11.91 | -3.551 |
P.I.Mel.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 71 | 31 | 4,265 | 532 | -97.79664 | 20.331 | 298.15 | 0.529 | 14.081 | -4.198 |
F.Q.MeY.MeL | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 83 | 42 | 4,922 | 1,931 | -126.483 | 14.333 | 298.15 | 0.67 | 13.704 | -4.086 |
L.Mef.V.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 75 | 36 | 4,246 | 1,225 | -110.69031 | 26.295 | 298.15 | 0.456 | 13.668 | -4.075 |
MeI.W.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 81 | 38 | 3,915 | 1,082 | -115.10488 | 34.661 | 298.15 | 0.339 | 13.599 | -4.054 |
w.w.F.w | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 92 | 53 | 1,209 | 987 | -146.75736 | 10.754 | 298.15 | 1.206 | 9.849 | -2.937 |
G.W.V.q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 64 | 34 | 1,593 | 995 | -102.59841 | 17.098 | 298.15 | 0.813 | 10.598 | -3.16 |
L.V.MeW.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 83 | 42 | 4,685 | 1,750 | -124.57268 | 36.065 | 298.15 | 0.591 | 12.233 | -3.647 |
T.N.S.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 46 | 25 | 333 | 192 | -81.76054 | 36.028 | 298.15 | 0.782 | 6.83 | -2.036 |
G.P.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 51 | 25 | 324 | 32 | -79.70013 | 67.404 | 298.15 | 0.365 | 8.478 | -2.528 |
L.F.L.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 31 | 2,351 | 594 | -94.69555 | 10.867 | 298.15 | 0.589 | 13.759 | -4.102 |
S.P.N.Mei | CC[C@@H](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 | 1,279 | 232 | -95.68767 | 26.898 | 298.15 | 0.441 | 10.632 | -3.17 |
q.MeA.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 66 | 31 | 5,177 | 1,288 | -99.86842 | 47.828 | 298.15 | 0.393 | 13.184 | -3.931 |
p.p.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 51 | 25 | 136 | 39 | -77.78591 | 76.074 | 298.15 | 0.232 | 5.686 | -1.695 |
Q.I.F.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 1,089 | 316 | -98.02335 | 38.776 | 298.15 | 0.706 | 9.626 | -2.87 |
V.L.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 35 | 3,841 | 941 | -108.27723 | 32.271 | 298.15 | 0.529 | 13.963 | -4.163 |
Q.i.Q.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 30 | 2,242 | 1,283 | -95.96524 | 31.28 | 298.15 | 1.098 | 10.356 | -3.088 |
G.MeI.MeI.Y | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 72 | 34 | 3,831 | 525 | -105.09877 | 11.504 | 298.15 | 0.458 | 14.654 | -4.369 |
L.W.N.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 3,379 | 1,684 | -127.8993 | 17.983 | 298.15 | 0.477 | 11.946 | -3.562 |
n.T.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 1,409 | 308 | -95.69256 | 19.841 | 298.15 | 0.6 | 10.96 | -3.268 |
C.F.S.N | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 31 | 533 | 401 | -95.83066 | 46.778 | 298.15 | 0.91 | 5.935 | -1.769 |
L.L.A.y | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 69 | 33 | 3,139 | 629 | -101.94365 | 8.087 | 298.15 | 0.617 | 14.529 | -4.332 |
Mey.I.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 2,928 | 771 | -99.66673 | 11.388 | 298.15 | 0.4 | 13.358 | -3.983 |
F.S.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 1,062 | 458 | -109.12227 | 14.64 | 298.15 | 0.697 | 10.284 | -3.066 |
G.Mef.Mef.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 4 | 72 | 36 | 2,813 | 277 | -106.41246 | 25.472 | 298.15 | 0.706 | 13.629 | -4.063 |
A.L.S.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 26 | 1,596 | 218 | -84.77072 | 18.529 | 298.15 | 0.491 | 11.614 | -3.463 |
W.MeI.N.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 43 | 4,092 | 2,039 | -127.89506 | 15.459 | 298.15 | 0.893 | 13.17 | -3.927 |
MeC.Q.Mel.N | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 33 | 2,071 | 441 | -105.54636 | 40.744 | 298.15 | 0.416 | 11.136 | -3.32 |
s.n.P.Meq | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H]1CCC(N)=O | 4 | 59 | 31 | 252 | 134 | -99.01569 | 28.774 | 298.15 | 0.45 | 6.167 | -1.839 |
Mec.W.G.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 4 | 59 | 33 | 1,407 | 899 | -99.50856 | 17.514 | 298.15 | 1.024 | 10.392 | -3.099 |
W.Met.W.G | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 72 | 40 | 2,305 | 1,285 | -116.46495 | 9.615 | 298.15 | 1.084 | 12.648 | -3.771 |
F.P.P.Y | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 69 | 37 | 606 | 309 | -108.47416 | 14.626 | 298.15 | 0.874 | 9.501 | -2.833 |
Met.F.T.N | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 65 | 34 | 977 | 329 | -106.15666 | 21.019 | 298.15 | 0.298 | 10.852 | -3.235 |
S.V.I.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 66 | 31 | 1,803 | 455 | -99.86542 | 42.141 | 298.15 | 0.416 | 10.337 | -3.082 |
V.Meq.A.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 67 | 34 | 3,494 | 1,256 | -105.26748 | 22.299 | 298.15 | 0.608 | 12.019 | -3.583 |
A.Y.C.a | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 28 | 752 | 237 | -86.18779 | 12.648 | 298.15 | 0.369 | 10.852 | -3.235 |
t.N.V.T | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 29 | 1,440 | 373 | -94.43715 | 43.571 | 298.15 | 0.529 | 11.303 | -3.37 |
MeN.Met.Met.F | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 71 | 36 | 4,172 | 1,034 | -112.48366 | 30.481 | 298.15 | 0.578 | 13.002 | -3.877 |
Y.T.Y.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 41 | 1,899 | 927 | -125.13465 | 36.727 | 298.15 | 0.526 | 9.492 | -2.83 |
G.MeY.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 4 | 64 | 32 | 1,581 | 243 | -97.76552 | 20.055 | 298.15 | 0.734 | 11.962 | -3.567 |
P.Mei.l.Mef | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 78 | 36 | 4,606 | 859 | -109.50984 | 29.365 | 298.15 | 0.523 | 13.91 | -4.147 |
MeS.C.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C1=O | 4 | 54 | 26 | 2,430 | 725 | -83.94692 | 17.483 | 298.15 | 0.568 | 12.541 | -3.739 |
Y.Met.Mey.P | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 76 | 40 | 3,598 | 1,038 | -120.78963 | 7.553 | 298.15 | 0.724 | 14.172 | -4.225 |
MeL.MeL.P.Mef | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 81 | 37 | 5,448 | 321 | -112.68402 | 19.273 | 298.15 | 0.578 | 15.736 | -4.692 |
N.q.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 33 | 4,068 | 1,602 | -105.46786 | 52.773 | 298.15 | 0.578 | 11.272 | -3.361 |
S.P.Mef.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,375 | 144 | -97.75074 | 19.327 | 298.15 | 0.513 | 12.043 | -3.591 |
Q.G.Men.G | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 48 | 26 | 161 | 79 | -83.29308 | 59.471 | 298.15 | 0.318 | 4.282 | -1.277 |
V.Meq.G.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 57 | 28 | 1,509 | 298 | -88.4565 | 47.309 | 298.15 | 0.815 | 10.53 | -3.14 |
Y.I.A.MeT | 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](C)NC1=O | 4 | 67 | 33 | 2,622 | 589 | -102.83812 | 30.117 | 298.15 | 0.376 | 12.901 | -3.846 |
y.f.y.W | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 86 | 49 | 1,899 | 1,067 | -139.42545 | 4.641 | 298.15 | 1.12 | 13.051 | -3.891 |
MeF.P.y.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 74 | 38 | 1,813 | 235 | -112.64879 | 20.294 | 298.15 | 0.501 | 12.799 | -3.816 |
T.N.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 28 | 1,460 | 376 | -90.36714 | 37.354 | 298.15 | 0.533 | 11.871 | -3.539 |
L.S.t.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 28 | 1,297 | 404 | -90.09594 | 11.645 | 298.15 | 0.576 | 11.135 | -3.32 |
l.W.W.G | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 40 | 1,897 | 1,256 | -115.56696 | 6.007 | 298.15 | 0.883 | 12.909 | -3.849 |
G.C.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 42 | 22 | 99 | 38 | -69.37519 | 31.088 | 298.15 | 0.496 | 6.165 | -1.838 |
G.A.s.A | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](CO)NC1=O | 4 | 38 | 20 | 73 | 10 | -64.87346 | 86.503 | 298.15 | 0.256 | 5.511 | -1.643 |
L.MeT.A.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 70 | 35 | 3,369 | 659 | -106.50451 | 15.449 | 298.15 | 0.62 | 14.044 | -4.187 |
MeV.Y.G.N | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 61 | 32 | 654 | 131 | -98.93481 | 57.596 | 298.15 | 0.253 | 9.647 | -2.876 |
V.Q.Mey.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 37 | 2,894 | 991 | -114.77048 | 30.15 | 298.15 | 0.347 | 12.999 | -3.876 |
Mei.W.C.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 76 | 37 | 7,016 | 3,304 | -112.01487 | 19.528 | 298.15 | 1.006 | 14.603 | -4.354 |
Y.P.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 41 | 2,289 | 1,114 | -120.39264 | 32.571 | 298.15 | 1.095 | 10.658 | -3.178 |
I.C.Y.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 1,469 | 520 | -92.51573 | 13.585 | 298.15 | 0.787 | 11.98 | -3.572 |
w.w.G.w | O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N1 | 4 | 79 | 46 | 720 | 711 | -128.69924 | 15.309 | 298.15 | 1.537 | 8.881 | -2.648 |
MeS.MeS.T.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 30 | 3,209 | 483 | -98.32435 | 37.233 | 298.15 | 0.34 | 12.168 | -3.628 |
N.w.MeG.t | C[C@H](O)[C@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 34 | 1,581 | 671 | -103.499 | 10.927 | 298.15 | 0.89 | 11.747 | -3.502 |
Mec.Met.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 61 | 29 | 2,628 | 648 | -94.34455 | 35.043 | 298.15 | 0.553 | 11.58 | -3.453 |
MeC.G.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)CNC1=O | 4 | 44 | 22 | 550 | 79 | -70.3812 | 30.836 | 298.15 | 0.519 | 10.471 | -3.122 |
l.I.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](CC(C)C)NC1=O | 4 | 76 | 32 | 5,963 | 1,777 | -101.97882 | 55.624 | 298.15 | 0.385 | 15.114 | -4.506 |
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