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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.Q.A.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 38 | 611 | 81 | -121.47805 | 69.433 | 298.15 | 0.082 | 11.687 | -3.484 |
T.y.y.Mev.G | CC(C)[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 82 | 43 | 3,266 | 1,282 | -131.47511 | 5.195 | 298.15 | 0.556 | 13.578 | -4.048 |
P.W.F.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 5 | 79 | 43 | 340 | 252 | -124.98006 | 15.354 | 298.15 | 0.947 | 8.273 | -2.467 |
S.F.P.V.G | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 68 | 35 | 577 | 182 | -107.41898 | 42.03 | 298.15 | 0.428 | 8.894 | -2.652 |
F.L.L.S.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 83 | 40 | 3,029 | 937 | -125.16919 | 65.392 | 298.15 | 0.334 | 12.495 | -3.725 |
MeV.A.MeL.A.W | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 85 | 41 | 4,086 | 435 | -124.7826 | 31.406 | 298.15 | 0.24 | 13.048 | -3.89 |
S.y.T.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 38 | 1,390 | 941 | -120.72112 | 25.685 | 298.15 | 0.867 | 9.732 | -2.902 |
L.f.F.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 44 | 3,975 | 2,407 | -132.82171 | 46.931 | 298.15 | 0.435 | 11.783 | -3.513 |
F.W.P.Q.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 97 | 50 | 1,858 | 701 | -148.32 | 50.256 | 298.15 | 0.52 | 10.71 | -3.193 |
Mes.s.S.s.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 61 | 32 | 1,243 | 697 | -106.63164 | 15.342 | 298.15 | 0.6 | 10.102 | -3.012 |
P.L.T.F.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 41 | 768 | 269 | -126.592 | 44.38 | 298.15 | 0.296 | 10.25 | -3.056 |
N.Mey.Q.y.t | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 49 | 1,530 | 814 | -150.81121 | 42.803 | 298.15 | 0.838 | 10.121 | -3.018 |
S.S.V.Q.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 62 | 32 | 458 | 224 | -104.10601 | 38.647 | 298.15 | 0.553 | 8.106 | -2.417 |
Mey.Met.Q.Q.f | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 95 | 50 | 2,648 | 1,252 | -153.05966 | 31.32 | 298.15 | 0.493 | 11.911 | -3.551 |
Mel.Y.Mel.A.A | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 85 | 40 | 8,858 | 2,614 | -124.28136 | 5.221 | 298.15 | 0.682 | 16.278 | -4.853 |
W.W.Y.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 102 | 55 | 3,763 | 2,554 | -159.03377 | 15.177 | 298.15 | 1.08 | 12.454 | -3.713 |
P.V.Q.P.C | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 36 | 2,866 | 1,402 | -113.03807 | 6.709 | 298.15 | 0.79 | 12.147 | -3.622 |
N.S.T.Y.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 41 | 248 | 111 | -129.57429 | 35.082 | 298.15 | 0.472 | 7.22 | -2.153 |
Q.Q.W.Mes.l | CC(C)C[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 47 | 917 | 426 | -145.00526 | 30.826 | 298.15 | 0.557 | 10.75 | -3.205 |
Y.n.W.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 48 | 1,403 | 820 | -145.7106 | 28.624 | 298.15 | 0.555 | 8.92 | -2.66 |
c.N.N.MeY.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 73 | 40 | 740 | 321 | -124.68778 | 18.486 | 298.15 | 0.425 | 10.284 | -3.066 |
G.G.MeI.MeW.G | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)NCC(=O)NCC(=O)N1C | 5 | 70 | 36 | 1,396 | 370 | -108.93373 | 26.103 | 298.15 | 0.396 | 12.326 | -3.675 |
y.F.Q.Y.G | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 48 | 1,151 | 742 | -142.46244 | 11.277 | 298.15 | 0.929 | 11.312 | -3.373 |
A.S.T.Y.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 36 | 1,002 | 489 | -114.30686 | 25.015 | 298.15 | 0.581 | 9.463 | -2.821 |
P.q.G.I.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 76 | 36 | 2,074 | 586 | -113.96524 | 47.146 | 298.15 | 0.507 | 10.666 | -3.18 |
L.I.S.Y.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](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 87 | 43 | 3,347 | 2,126 | -134.8387 | 40.011 | 298.15 | 0.472 | 12.246 | -3.651 |
W.V.I.MeN.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 93 | 47 | 2,200 | 574 | -144.1063 | 63.767 | 298.15 | 0.313 | 10.967 | -3.27 |
L.S.P.MeA.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 67 | 32 | 1,997 | 348 | -102.034 | 14.839 | 298.15 | 0.429 | 12.395 | -3.696 |
A.MeT.V.V.MeT | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 35 | 2,877 | 408 | -113.44903 | 67.431 | 298.15 | 0.216 | 12.909 | -3.849 |
Mef.C.V.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 89 | 44 | 4,571 | 2,040 | -132.00268 | 27.996 | 298.15 | 0.538 | 13.411 | -3.998 |
Mel.L.S.W.Mel | CC(C)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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 98 | 46 | 5,585 | 2,430 | -141.50767 | 54.213 | 298.15 | 0.245 | 14.187 | -4.23 |
A.W.I.F.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 45 | 3,491 | 1,444 | -133.33245 | 26.595 | 298.15 | 0.384 | 12.269 | -3.658 |
C.L.S.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 80 | 39 | 3,632 | 2,063 | -121.17562 | 9.393 | 298.15 | 0.61 | 12.587 | -3.753 |
T.f.f.T.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 88 | 47 | 3,293 | 1,749 | -139.11389 | 15.216 | 298.15 | 0.686 | 12.58 | -3.751 |
G.S.C.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 37 | 660 | 578 | -115.91449 | 17.359 | 298.15 | 1.073 | 8.452 | -2.52 |
A.W.V.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 40 | 1,676 | 487 | -120.60624 | 48.798 | 298.15 | 0.448 | 11.702 | -3.489 |
MeG.W.F.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CO)NC1=O | 5 | 84 | 44 | 2,975 | 1,808 | -131.06247 | 32.749 | 298.15 | 0.597 | 11.592 | -3.456 |
Mef.MeI.N.C.Mec | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 84 | 42 | 4,494 | 1,892 | -130.01583 | 33.609 | 298.15 | 0.885 | 12.687 | -3.783 |
T.S.T.L.N | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 36 | 675 | 204 | -117.67618 | 42.982 | 298.15 | 0.281 | 10.423 | -3.108 |
V.V.W.Mes.MeT | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 43 | 2,136 | 722 | -132.90694 | 58.986 | 298.15 | 0.241 | 12.282 | -3.662 |
MeG.A.Q.A.N | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 61 | 32 | 886 | 361 | -102.47288 | 48.635 | 298.15 | 0.325 | 8.75 | -2.609 |
I.L.A.C.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 73 | 34 | 3,651 | 1,410 | -109.45866 | 18.651 | 298.15 | 0.771 | 12.136 | -3.618 |
N.F.P.A.G | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 65 | 35 | 424 | 151 | -106.68656 | 42.411 | 298.15 | 0.645 | 7.423 | -2.213 |
I.P.W.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 92 | 44 | 7,689 | 3,601 | -133.26932 | 35.175 | 298.15 | 0.614 | 14.134 | -4.214 |
Q.I.A.W.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 97 | 51 | 2,516 | 1,039 | -150.73902 | 45.528 | 298.15 | 0.453 | 11.809 | -3.521 |
Mey.C.Q.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 81 | 41 | 3,139 | 1,721 | -127.6881 | 35.626 | 298.15 | 0.635 | 11.347 | -3.383 |
MeA.L.A.G.V | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 65 | 30 | 2,172 | 226 | -95.81539 | 20.652 | 298.15 | 0.319 | 13.321 | -3.972 |
Q.MeV.V.W.G | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 42 | 3,089 | 1,302 | -128.10566 | 44.074 | 298.15 | 0.423 | 12.344 | -3.681 |
A.I.Y.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 45 | 4,852 | 2,856 | -136.90949 | 15.936 | 298.15 | 0.793 | 14.071 | -4.195 |
p.P.A.n.MeY | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 76 | 40 | 1,554 | 488 | -122.42504 | 19.374 | 298.15 | 0.823 | 11.259 | -3.357 |
MeF.P.P.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC1=O | 5 | 80 | 39 | 3,752 | 1,036 | -118.18068 | 25.492 | 298.15 | 0.734 | 13.553 | -4.041 |
MeT.Mes.G.MeW.C | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CO)C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 76 | 40 | 1,744 | 502 | -123.4862 | 23.403 | 298.15 | 0.255 | 10.854 | -3.236 |
T.Mei.Y.Mey.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 92 | 47 | 5,326 | 1,831 | -144.22642 | 5.969 | 298.15 | 0.411 | 15.031 | -4.482 |
MeL.c.S.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 36 | 3,723 | 1,212 | -115.79227 | 18.061 | 298.15 | 0.543 | 13.975 | -4.167 |
I.P.I.W.t | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 44 | 4,403 | 2,190 | -134.17024 | 33.601 | 298.15 | 0.537 | 12.593 | -3.754 |
p.Mef.Mef.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 95 | 46 | 3,808 | 372 | -137.25055 | 36.628 | 298.15 | 0.288 | 13.662 | -4.073 |
W.C.F.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 44 | 4,358 | 2,823 | -130.24386 | 7.434 | 298.15 | 0.815 | 13.27 | -3.956 |
I.C.P.Met.q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 78 | 38 | 2,036 | 972 | -121.2755 | 16.264 | 298.15 | 0.477 | 11.341 | -3.381 |
G.Mew.MeA.Mew.F | C[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 94 | 51 | 3,730 | 1,561 | -146.46002 | 13.064 | 298.15 | 0.568 | 13.628 | -4.063 |
L.V.I.N.T | 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@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 38 | 3,431 | 864 | -122.21024 | 59.631 | 298.15 | 0.352 | 14.044 | -4.187 |
V.T.MeY.S.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 38 | 1,166 | 227 | -119.74686 | 42.363 | 298.15 | 0.426 | 11.328 | -3.377 |
S.W.T.A.N | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 40 | 812 | 464 | -123.57167 | 34.946 | 298.15 | 0.856 | 9.321 | -2.779 |
S.L.C.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 36 | 3,004 | 1,902 | -115.94999 | 23.634 | 298.15 | 0.686 | 12.439 | -3.709 |
A.V.W.G.N | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 38 | 1,156 | 542 | -115.43932 | 34.295 | 298.15 | 0.722 | 10.931 | -3.259 |
S.C.W.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 40 | 1,733 | 1,304 | -122.6645 | 12.865 | 298.15 | 0.875 | 11.373 | -3.391 |
W.Men.G.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 1,108 | 470 | -129.00588 | 43.566 | 298.15 | 0.285 | 10.802 | -3.221 |
L.W.T.G.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 39 | 1,337 | 850 | -120.24 | 30.105 | 298.15 | 0.44 | 10.403 | -3.102 |
S.L.F.MeI.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 86 | 42 | 4,653 | 1,745 | -130.7596 | 36.859 | 298.15 | 0.594 | 13.534 | -4.035 |
F.N.L.C.P | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 78 | 40 | 870 | 415 | -122.60038 | 33.884 | 298.15 | 0.493 | 9.425 | -2.81 |
V.w.G.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 40 | 1,441 | 696 | -122.514 | 55.707 | 298.15 | 0.257 | 11.718 | -3.494 |
P.Y.V.N.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 40 | 548 | 183 | -124.33243 | 35.418 | 298.15 | 0.414 | 9.078 | -2.707 |
A.C.V.Q.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 64 | 32 | 899 | 298 | -102.39064 | 32.051 | 298.15 | 0.415 | 11.118 | -3.315 |
L.MeS.Q.i.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 43 | 3,688 | 1,698 | -133.92853 | 28.149 | 298.15 | 0.832 | 12.573 | -3.748 |
MeG.P.l.MeG.C | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CS)NC(=O)CN(C)C1=O | 5 | 64 | 31 | 3,843 | 929 | -98.05039 | 21.628 | 298.15 | 0.717 | 12.615 | -3.761 |
P.A.L.A.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 64 | 31 | 1,304 | 330 | -98.0506 | 48.92 | 298.15 | 0.47 | 10.114 | -3.015 |
A.I.F.S.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 37 | 605 | 49 | -115.666 | 65.421 | 298.15 | 0.302 | 11.059 | -3.297 |
A.Q.S.N.MeA | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 65 | 34 | 774 | 224 | -109.70464 | 49.451 | 298.15 | 0.527 | 9.713 | -2.896 |
I.I.C.a.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 79 | 38 | 5,459 | 2,071 | -117.11358 | 27.633 | 298.15 | 0.692 | 13.893 | -4.142 |
A.N.W.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 42 | 3,285 | 1,184 | -128.10996 | 20.641 | 298.15 | 0.557 | 11.944 | -3.561 |
Q.T.A.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 67 | 33 | 510 | 104 | -106.37832 | 49.09 | 298.15 | 0.373 | 10.355 | -3.087 |
C.Q.V.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 38 | 3,192 | 1,182 | -121.38986 | 43.789 | 298.15 | 0.514 | 11.991 | -3.575 |
W.S.A.a.a | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | 5 | 65 | 35 | 905 | 396 | -106.67805 | 43.307 | 298.15 | 0.762 | 9.713 | -2.896 |
w.N.w.C.q | NC(=O)CC[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 51 | 495 | 489 | -150.98745 | 37.057 | 298.15 | 1.369 | 6.562 | -1.956 |
Y.L.A.Y.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 82 | 43 | 2,407 | 1,389 | -131.47496 | 14.601 | 298.15 | 0.493 | 12.293 | -3.665 |
P.Meq.Men.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 47 | 839 | 294 | -143.99526 | 36.755 | 298.15 | 0.62 | 10.38 | -3.095 |
MeT.S.G.C.C | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 57 | 30 | 1,063 | 635 | -97.76477 | 26.436 | 298.15 | 0.821 | 8.593 | -2.562 |
P.S.V.A.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC1=O | 5 | 58 | 29 | 599 | 155 | -92.53596 | 64.183 | 298.15 | 0.39 | 8.659 | -2.582 |
S.L.W.MeW.Mec | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 50 | 3,574 | 2,068 | -148.38871 | 14.859 | 298.15 | 0.699 | 13.13 | -3.915 |
A.Y.N.q.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 42 | 364 | 163 | -131.10814 | 22.014 | 298.15 | 0.548 | 8.397 | -2.504 |
f.W.N.f.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 102 | 58 | 1,511 | 929 | -164.68753 | 11.209 | 298.15 | 1.274 | 11.371 | -3.39 |
F.N.I.A.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 77 | 39 | 1,595 | 711 | -121.26521 | 38.211 | 298.15 | 0.322 | 10.798 | -3.22 |
Mel.Y.W.C.MeN | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 95 | 50 | 5,547 | 2,254 | -150.32641 | 16.26 | 298.15 | 1.068 | 13.801 | -4.115 |
MeA.Mec.N.F.S | C[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 72 | 38 | 1,490 | 296 | -118.17839 | 20.805 | 298.15 | 0.547 | 10.902 | -3.25 |
I.W.l.S.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 43 | 3,730 | 1,294 | -132.0097 | 65.764 | 298.15 | 0.196 | 13.325 | -3.973 |
C.Mec.f.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 5 | 84 | 43 | 3,896 | 2,431 | -128.91524 | 10.528 | 298.15 | 0.606 | 12.814 | -3.821 |
Q.p.G.T.W | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 41 | 712 | 427 | -124.83611 | 14.814 | 298.15 | 0.889 | 8.956 | -2.67 |
W.C.N.MeA.V | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 41 | 1,979 | 934 | -125.02064 | 57.317 | 298.15 | 0.574 | 9.972 | -2.973 |
S.A.t.G.A | C[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 52 | 27 | 481 | 141 | -88.11037 | 69.784 | 298.15 | 0.332 | 7.945 | -2.369 |
P.Q.S.c.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 35 | 896 | 872 | -110.76718 | 11.102 | 298.15 | 1.044 | 7.865 | -2.345 |
F.MeY.MeG.L.G | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 80 | 41 | 2,642 | 408 | -123.33489 | 20.859 | 298.15 | 0.598 | 14.668 | -4.373 |
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