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.G.A.C | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 42 | 23 | 270 | 133 | -73.71157 | 18.864 | 298.15 | 0.611 | 7.545 | -2.25 |
W.MeG.Q.G | CN1CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 58 | 32 | 821 | 529 | -96.26427 | 18.673 | 298.15 | 1.139 | 9.332 | -2.782 |
A.Mey.Q.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 62 | 33 | 1,737 | 564 | -102.18198 | 36.446 | 298.15 | 0.448 | 9.013 | -2.687 |
Met.s.G.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CO)C(=O)NCC(=O)N1C | 4 | 52 | 26 | 1,090 | 111 | -85.66385 | 74.382 | 298.15 | 0.317 | 9.781 | -2.916 |
F.L.P.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 2,329 | 851 | -96.93381 | 17.363 | 298.15 | 1.126 | 11.613 | -3.462 |
a.A.W.S | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 55 | 30 | 572 | 239 | -90.67048 | 27.566 | 298.15 | 0.733 | 9.381 | -2.797 |
f.MeS.F.C | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CO | 4 | 65 | 35 | 1,531 | 690 | -104.22185 | 17.779 | 298.15 | 0.7 | 10.714 | -3.195 |
MeC.Meq.Y.a | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 65 | 34 | 3,521 | 1,087 | -105.34541 | 25.398 | 298.15 | 0.815 | 12.276 | -3.66 |
F.A.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 36 | 3,169 | 507 | -106.41561 | 14.27 | 298.15 | 0.373 | 14.472 | -4.315 |
Y.V.T.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 33 | 1,827 | 469 | -101.83198 | 21.571 | 298.15 | 0.746 | 12.302 | -3.668 |
V.P.Met.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 2,159 | 461 | -108.66223 | 17.567 | 298.15 | 0.402 | 12.49 | -3.724 |
i.V.L.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 75 | 35 | 3,856 | 1,023 | -108.27821 | 25.552 | 298.15 | 0.587 | 13.499 | -4.025 |
Y.Mei.N.G | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 64 | 33 | 2,296 | 712 | -102.09656 | 14.876 | 298.15 | 0.468 | 13.03 | -3.885 |
C.N.T.c | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 50 | 27 | 2,012 | 1,341 | -87.35674 | 4.972 | 298.15 | 1.137 | 11.957 | -3.565 |
N.T.Mei.MeN | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 67 | 33 | 2,710 | 372 | -106.35796 | 31.987 | 298.15 | 0.328 | 11.93 | -3.557 |
Q.Mei.Q.Met | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 73 | 35 | 1,520 | 330 | -112.70199 | 67.546 | 298.15 | 0.253 | 11.169 | -3.33 |
W.A.W.c | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 1,564 | 1,203 | -112.4826 | 6.645 | 298.15 | 1.194 | 11.572 | -3.45 |
a.C.Y.P | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 30 | 599 | 248 | -91.50926 | 12.181 | 298.15 | 0.812 | 10.101 | -3.011 |
S.N.W.C | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 34 | 438 | 434 | -103.57753 | 24.48 | 298.15 | 1.339 | 7.284 | -2.172 |
F.Q.Q.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 76 | 38 | 2,803 | 1,105 | -117.18545 | 30.235 | 298.15 | 0.614 | 11.553 | -3.444 |
Mew.MeY.Mew.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 102 | 57 | 5,117 | 2,054 | -160.32992 | 19.714 | 298.15 | 0.996 | 14.208 | -4.236 |
V.W.MeT.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 41 | 2,692 | 1,100 | -122.30362 | 15.752 | 298.15 | 0.488 | 12.68 | -3.78 |
I.P.Mel.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 82 | 39 | 5,240 | 822 | -117.26469 | 11.38 | 298.15 | 0.573 | 14.559 | -4.341 |
F.G.T.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 794 | 283 | -97.81446 | 31.665 | 298.15 | 0.75 | 9.733 | -2.902 |
Q.Mew.F.c | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 75 | 41 | 3,598 | 2,295 | -120.73592 | 7.89 | 298.15 | 0.931 | 11.723 | -3.495 |
A.I.MeV.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 67 | 29 | 2,735 | 99 | -92.47329 | 49.011 | 298.15 | 0.507 | 13.486 | -4.021 |
S.W.Y.MeN | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 4 | 73 | 41 | 1,657 | 914 | -122.4613 | 12.425 | 298.15 | 1.191 | 11.693 | -3.486 |
MeF.MeN.Mef.Men | CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1CC(N)=O | 4 | 80 | 42 | 2,521 | 50 | -125.73724 | 28.671 | 298.15 | 0.425 | 13.976 | -4.167 |
Y.T.V.Q | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 1,879 | 747 | -109.33588 | 26.65 | 298.15 | 0.895 | 11.359 | -3.387 |
C.C.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 32 | 3,778 | 2,014 | -98.9278 | 1.8 | 298.15 | 0.881 | 14.8 | -4.413 |
w.W.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 71 | 39 | 971 | 583 | -112.40148 | 9.102 | 298.15 | 0.648 | 11.298 | -3.368 |
C.G.S.f | O=C1CNC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)N1 | 4 | 49 | 27 | 293 | 175 | -83.00391 | 19.636 | 298.15 | 0.767 | 7.183 | -2.142 |
MeC.Q.MeQ.y | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 72 | 38 | 5,554 | 3,185 | -118.17417 | 14.5 | 298.15 | 1.024 | 13.008 | -3.878 |
W.MeY.W.C | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 83 | 47 | 4,295 | 2,855 | -134.61078 | 3.437 | 298.15 | 1.213 | 14.318 | -4.269 |
G.C.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 45 | 24 | 367 | 169 | -76.88124 | 54.01 | 298.15 | 0.559 | 5.28 | -1.574 |
V.P.G.Met | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 1,316 | 136 | -82.86032 | 16.437 | 298.15 | 0.683 | 12.63 | -3.766 |
MeG.P.S.F | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C1=O | 4 | 55 | 29 | 281 | 81 | -88.24958 | 45.133 | 298.15 | 0.712 | 7.527 | -2.244 |
P.L.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 2,899 | 1,152 | -110.9329 | 45.597 | 298.15 | 0.638 | 11.861 | -3.536 |
Q.Y.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 36 | 2,648 | 1,288 | -110.59422 | 26.5 | 298.15 | 0.93 | 11.119 | -3.315 |
S.Y.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 764 | 226 | -100.57175 | 34.679 | 298.15 | 0.407 | 10.221 | -3.047 |
N.W.a.S | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 33 | 757 | 489 | -100.33001 | 25.003 | 298.15 | 0.909 | 7.984 | -2.381 |
MeT.A.C.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 26 | 1,017 | 175 | -84.85125 | 58.598 | 298.15 | 0.373 | 9.96 | -2.969 |
Q.G.t.C | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 710 | 381 | -84.11288 | 46.308 | 298.15 | 0.773 | 6.304 | -1.879 |
P.P.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 30 | 71 | 26 | -89.50756 | 51.355 | 298.15 | 0.579 | 6.826 | -2.035 |
MeG.f.N.Q | CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C1=O | 4 | 61 | 33 | 233 | 75 | -101.35442 | 40.802 | 298.15 | 0.652 | 7.526 | -2.244 |
MeT.Mew.L.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 87 | 45 | 7,525 | 3,666 | -132.29873 | 12.386 | 298.15 | 0.925 | 15.201 | -4.532 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 37 | 4,311 | 2,194 | -114.76728 | 19.021 | 298.15 | 0.684 | 12.864 | -3.835 |
C.P.Mel.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 4 | 69 | 31 | 4,167 | 678 | -97.88542 | 34.251 | 298.15 | 0.772 | 13.494 | -4.023 |
P.Mes.A.s | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 4 | 49 | 25 | 460 | 110 | -80.59015 | 46.957 | 298.15 | 0.378 | 7.136 | -2.127 |
G.V.Y.Y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 969 | 276 | -105.07277 | 19.798 | 298.15 | 0.734 | 11.055 | -3.296 |
V.MeT.C.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 61 | 30 | 1,474 | 374 | -96.78283 | 69.306 | 298.15 | 0.308 | 8.82 | -2.63 |
Y.S.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 1,508 | 472 | -96.50318 | 19.065 | 298.15 | 0.533 | 11.937 | -3.559 |
Mes.N.I.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 61 | 30 | 1,961 | 414 | -97.59619 | 31.286 | 298.15 | 0.45 | 11.145 | -3.323 |
Mel.N.C.Mev | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 4 | 66 | 31 | 1,464 | 211 | -99.04799 | 42.66 | 298.15 | 0.211 | 11.463 | -3.418 |
V.A.p.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 1,297 | 442 | -98.26562 | 10.051 | 298.15 | 0.414 | 11.996 | -3.577 |
G.A.N.T | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 45 | 24 | 237 | 51 | -77.69872 | 44.671 | 298.15 | 0.498 | 7.635 | -2.276 |
P.MeQ.C.S | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 4 | 56 | 29 | 1,191 | 623 | -92.60447 | 7.034 | 298.15 | 1.001 | 10.811 | -3.223 |
N.a.a.A | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 44 | 23 | 252 | 33 | -73.63899 | 92.383 | 298.15 | 0.045 | 6.92 | -2.063 |
L.C.A.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 30 | 1,714 | 345 | -91.60691 | 33.444 | 298.15 | 0.874 | 11.982 | -3.573 |
I.G.Y.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 69 | 33 | 3,018 | 478 | -101.93708 | 28.616 | 298.15 | 0.414 | 13.629 | -4.063 |
MeT.f.MeT.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 70 | 34 | 3,797 | 647 | -105.99213 | 43.662 | 298.15 | 0.595 | 14.092 | -4.202 |
Q.C.Met.n | C[C@H](O)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 59 | 31 | 1,725 | 879 | -100.10727 | 31.192 | 298.15 | 0.793 | 9.336 | -2.784 |
Q.V.N.F | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 67 | 35 | 1,547 | 678 | -107.68542 | 37.391 | 298.15 | 0.638 | 9.601 | -2.863 |
n.i.Y.Q | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 2,322 | 1,531 | -114.92822 | 14.796 | 298.15 | 0.763 | 11.731 | -3.498 |
Mel.C.N.q | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 64 | 32 | 1,016 | 320 | -102.37993 | 21.922 | 298.15 | 0.266 | 10.217 | -3.046 |
G.A.G.Q | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 41 | 22 | 109 | 45 | -70.46776 | 42.201 | 298.15 | 0.767 | 6.468 | -1.928 |
P.f.C.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 56 | 30 | 1,011 | 657 | -90.67567 | 14.322 | 298.15 | 1.391 | 9.897 | -2.951 |
F.P.F.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 65 | 35 | 605 | 324 | -103.13708 | 42.893 | 298.15 | 0.957 | 7.642 | -2.278 |
A.A.V.Mew | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 63 | 32 | 2,483 | 356 | -96.10497 | 15.207 | 298.15 | 0.363 | 13.068 | -3.896 |
P.Y.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 40 | 1,885 | 1,342 | -120.05873 | 6.674 | 298.15 | 1.171 | 11.485 | -3.424 |
A.MeN.Y.Meq | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 68 | 36 | 4,388 | 1,393 | -111.75885 | 11.271 | 298.15 | 0.74 | 13.365 | -3.985 |
Q.V.T.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 30 | 2,358 | 539 | -96.70366 | 14.74 | 298.15 | 0.568 | 12.593 | -3.755 |
Met.Y.W.MeY | 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)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 86 | 47 | 3,882 | 1,483 | -138.10183 | 21.7 | 298.15 | 1.052 | 14.031 | -4.183 |
Mef.q.V.N | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 70 | 36 | 1,384 | 542 | -110.85159 | 58.707 | 298.15 | 0.516 | 10.518 | -3.136 |
l.G.Y.G | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 54 | 28 | 773 | 287 | -86.10123 | 11.247 | 298.15 | 0.433 | 11.416 | -3.404 |
c.Q.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 4 | 58 | 29 | 1,135 | 373 | -91.7113 | 38.616 | 298.15 | 0.832 | 8.809 | -2.626 |
MeA.L.n.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 59 | 28 | 2,413 | 197 | -89.46789 | 35.953 | 298.15 | 0.407 | 13.136 | -3.917 |
Q.W.MeA.S | C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 65 | 35 | 1,074 | 619 | -106.66236 | 34.657 | 298.15 | 0.629 | 8.578 | -2.558 |
W.I.w.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 3,678 | 2,083 | -125.96228 | 7.685 | 298.15 | 0.756 | 13.252 | -3.951 |
Mel.MeS.A.P | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 60 | 28 | 2,191 | 218 | -89.19439 | 17.763 | 298.15 | 0.529 | 13.27 | -3.956 |
MeW.t.t.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 77 | 38 | 4,622 | 1,125 | -116.90145 | 32.007 | 298.15 | 0.67 | 14.038 | -4.185 |
L.MeF.A.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 59 | 29 | 1,432 | 118 | -88.36181 | 25.744 | 298.15 | 0.438 | 13.229 | -3.944 |
P.F.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 717 | 145 | -95.8425 | 33.722 | 298.15 | 0.659 | 10.104 | -3.013 |
MeA.P.Y.P | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 62 | 32 | 389 | 61 | -96.76033 | 19.813 | 298.15 | 0.506 | 10.418 | -3.106 |
V.N.F.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 698 | 150 | -100.1848 | 32.872 | 298.15 | 0.38 | 8.99 | -2.68 |
Y.MeW.MeW.N | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 89 | 50 | 2,082 | 990 | -144.1893 | 39.116 | 298.15 | 0.936 | 10.74 | -3.202 |
L.A.A.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 53 | 26 | 1,457 | 207 | -83.13518 | 17.398 | 298.15 | 0.666 | 12.529 | -3.736 |
S.L.F.N | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 1,915 | 889 | -102.08445 | 13.48 | 298.15 | 0.637 | 11.852 | -3.534 |
MeY.I.V.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 35 | 3,693 | 545 | -107.26533 | 15.127 | 298.15 | 0.857 | 14.304 | -4.265 |
A.G.Y.f | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 58 | 32 | 224 | 72 | -94.66272 | 23.981 | 298.15 | 0.432 | 9.371 | -2.794 |
Mec.Q.W.Mec | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 4 | 69 | 37 | 2,978 | 1,790 | -112.2594 | 9.195 | 298.15 | 0.875 | 12.037 | -3.589 |
Y.t.W.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 41 | 3,767 | 1,611 | -122.30724 | 10.393 | 298.15 | 0.871 | 13.883 | -4.139 |
F.P.MeL.P | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 70 | 34 | 1,974 | 214 | -102.18233 | 19.501 | 298.15 | 0.693 | 13.077 | -3.899 |
P.Q.MeN.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 30 | 146 | 23 | -94.96 | 81.966 | 298.15 | 0.18 | 5.365 | -1.6 |
Mes.MeW.MeL.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 87 | 45 | 7,300 | 2,734 | -132.29115 | 7.812 | 298.15 | 0.786 | 14.514 | -4.327 |
T.V.L.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 30 | 1,778 | 397 | -96.70433 | 34.705 | 298.15 | 0.305 | 12.167 | -3.628 |
I.F.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 2,453 | 688 | -100.91813 | 14.107 | 298.15 | 0.856 | 12.894 | -3.844 |
P.N.A.MeS | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C1=O | 4 | 52 | 27 | 351 | 55 | -86.19557 | 34.484 | 298.15 | 0.464 | 8.036 | -2.396 |
I.i.P.A | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 28 | 1,927 | 272 | -88.30061 | 34.061 | 298.15 | 0.443 | 11.975 | -3.57 |
Q.P.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 540 | 152 | -103.35569 | 71.523 | 298.15 | 0.434 | 7.748 | -2.31 |
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