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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
P.G.V.s | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 4 | 48 | 24 | 315 | 47 | -76.53045 | 35.611 | 298.15 | 0.457 | 7.714 | -2.3 |
Mel.MeT.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 72 | 32 | 6,108 | 850 | -103.76979 | 31.772 | 298.15 | 0.631 | 14.539 | -4.335 |
L.G.S.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 48 | 24 | 1,559 | 506 | -77.61231 | 8.434 | 298.15 | 0.708 | 11.417 | -3.404 |
C.F.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N1 | 4 | 49 | 27 | 519 | 363 | -82.18307 | 7.53 | 298.15 | 0.886 | 9.485 | -2.828 |
I.V.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 31 | 2,721 | 532 | -98.96901 | 53.585 | 298.15 | 0.512 | 12.687 | -3.783 |
I.S.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 28 | 2,327 | 824 | -90.28062 | 19.145 | 298.15 | 0.675 | 12.66 | -3.775 |
L.T.C.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,828 | 690 | -96.78248 | 26.644 | 298.15 | 0.488 | 10.106 | -3.013 |
S.W.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 4,055 | 2,470 | -106.57717 | 6.005 | 298.15 | 0.893 | 13.955 | -4.161 |
I.N.Q.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 30 | 1,628 | 518 | -95.9627 | 20.197 | 298.15 | 0.524 | 10.782 | -3.215 |
Y.P.S.W | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 70 | 39 | 1,102 | 878 | -114.95935 | 11.257 | 298.15 | 1.47 | 10.643 | -3.173 |
V.N.MeY.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 78 | 42 | 2,559 | 1,113 | -124.73177 | 18.024 | 298.15 | 0.549 | 12.063 | -3.596 |
MeS.MeW.Q.P | CN1C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 72 | 38 | 2,460 | 930 | -115.15758 | 12.764 | 298.15 | 1.109 | 12.17 | -3.628 |
Q.P.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 31 | 843 | 321 | -96.95814 | 35.402 | 298.15 | 0.431 | 7.872 | -2.347 |
S.A.L.P | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 501 | 103 | -82.86253 | 38.804 | 298.15 | 0.578 | 10.128 | -3.02 |
I.C.S.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,025 | 578 | -88.01292 | 13.955 | 298.15 | 0.642 | 11.687 | -3.485 |
G.T.Y.Q | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 32 | 262 | 131 | -99.83703 | 25.101 | 298.15 | 0.329 | 7.405 | -2.208 |
I.I.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 62 | 28 | 1,795 | 152 | -88.29498 | 36.118 | 298.15 | 0.559 | 12.535 | -3.737 |
Y.l.a.MeG | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@@H](C)NC1=O | 4 | 60 | 30 | 1,905 | 322 | -92.43563 | 16.357 | 298.15 | 0.387 | 13.437 | -4.006 |
Met.I.G.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)CNC1=O | 4 | 50 | 24 | 1,179 | 125 | -77.53435 | 35.357 | 298.15 | 0.531 | 11.219 | -3.345 |
V.C.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 53 | 25 | 1,363 | 114 | -79.88915 | 15.065 | 298.15 | 0.47 | 12.984 | -3.871 |
T.P.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 3,121 | 1,170 | -105.49691 | 10.793 | 298.15 | 0.774 | 13.155 | -3.922 |
F.y.MeS.C | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]1CO | 4 | 66 | 36 | 1,984 | 940 | -108.29767 | 13.742 | 298.15 | 0.928 | 11.956 | -3.565 |
P.F.F.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 75 | 41 | 969 | 400 | -118.03763 | 7.328 | 298.15 | 0.652 | 10.933 | -3.26 |
MeS.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)[C@@H](CO)C(=O)N1C | 4 | 59 | 30 | 1,234 | 394 | -97.67659 | 35.339 | 298.15 | 0.459 | 9.114 | -2.717 |
T.I.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 2,397 | 746 | -93.45121 | 15.613 | 298.15 | 0.657 | 12.942 | -3.859 |
MeW.F.l.S | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 77 | 40 | 3,787 | 1,318 | -118.22372 | 13.924 | 298.15 | 0.937 | 13.599 | -4.055 |
l.MeL.MeG.S | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 62 | 28 | 4,650 | 518 | -90.20244 | 11.056 | 298.15 | 0.515 | 14.511 | -4.326 |
Mew.Q.t.Men | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 75 | 40 | 1,449 | 429 | -122.66403 | 31.122 | 298.15 | 0.572 | 10.704 | -3.191 |
G.V.Q.Y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 1,722 | 685 | -98.93389 | 25.438 | 298.15 | 0.971 | 11.353 | -3.385 |
V.I.W.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 41 | 2,472 | 843 | -121.40634 | 41.894 | 298.15 | 0.743 | 11.942 | -3.561 |
C.C.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 3,603 | 1,468 | -89.46231 | 5.016 | 298.15 | 0.841 | 14.269 | -4.254 |
Q.L.T.N | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 1,842 | 849 | -103.19869 | 26.836 | 298.15 | 0.582 | 10.611 | -3.164 |
A.L.Q.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 53 | 26 | 882 | 236 | -83.13559 | 18.369 | 298.15 | 0.296 | 10.751 | -3.205 |
W.I.I.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 84 | 39 | 4,863 | 1,639 | -118.26965 | 36.455 | 298.15 | 0.354 | 13.884 | -4.14 |
Mew.w.Q.Mew | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 95 | 53 | 2,150 | 1,296 | -151.02839 | 22.42 | 298.15 | 0.971 | 10.585 | -3.156 |
S.L.Q.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 27 | 898 | 361 | -87.19985 | 34.907 | 298.15 | 0.417 | 7.853 | -2.341 |
V.N.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 34 | 2,094 | 523 | -104.35614 | 34.27 | 298.15 | 0.524 | 12.321 | -3.674 |
Met.MeL.N.V | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 69 | 32 | 4,439 | 415 | -103.03535 | 37.21 | 298.15 | 0.479 | 13.798 | -4.114 |
MeF.G.Y.y | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]1Cc1ccccc1 | 4 | 72 | 40 | 1,423 | 388 | -116.79041 | 7.236 | 298.15 | 0.88 | 12.74 | -3.799 |
MeF.Men.G.C | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 58 | 31 | 1,638 | 497 | -94.92796 | 13.25 | 298.15 | 0.828 | 12.417 | -3.702 |
S.L.i.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 68 | 30 | 3,225 | 1,064 | -96.5398 | 35.441 | 298.15 | 0.543 | 13.216 | -3.94 |
V.P.C.Met | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 2,082 | 377 | -89.27488 | 26.563 | 298.15 | 0.696 | 11.903 | -3.549 |
L.F.l.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N1C | 4 | 80 | 36 | 4,953 | 909 | -110.52854 | 35.475 | 298.15 | 0.555 | 14.67 | -4.374 |
W.P.Y.P | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12 | 4 | 73 | 40 | 868 | 645 | -116.22237 | 11.767 | 298.15 | 1.309 | 10.016 | -2.986 |
N.MeA.c.V | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,080 | 186 | -86.38277 | 83.291 | 298.15 | 0.307 | 9.546 | -2.846 |
MeC.T.p.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 56 | 28 | 2,064 | 487 | -90.17615 | 16.245 | 298.15 | 0.556 | 11.869 | -3.539 |
MeN.F.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 80 | 42 | 2,518 | 800 | -123.82308 | 48.86 | 298.15 | 0.601 | 11.203 | -3.34 |
V.G.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 33 | 1,968 | 742 | -99.27225 | 20.377 | 298.15 | 0.594 | 12.665 | -3.776 |
MeF.L.V.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 34 | 3,121 | 537 | -105.09481 | 21.785 | 298.15 | 0.458 | 13.933 | -4.154 |
W.P.P.n | NC(=O)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 36 | 270 | 264 | -106.91203 | 21.418 | 298.15 | 0.887 | 6.033 | -1.799 |
f.Y.f.f | O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 81 | 45 | 1,417 | 531 | -127.60521 | 12.803 | 298.15 | 0.737 | 12.056 | -3.594 |
Q.N.Mey.q | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 72 | 39 | 2,174 | 1,363 | -121.4257 | 15.179 | 298.15 | 0.819 | 10.049 | -2.996 |
T.A.a.V | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 24 | 562 | 24 | -77.54745 | 83.767 | 298.15 | 0.218 | 10.579 | -3.154 |
I.A.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 65 | 30 | 3,039 | 626 | -95.80291 | 46.474 | 298.15 | 0.452 | 11.359 | -3.387 |
G.N.N.C | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 46 | 26 | 84 | 82 | -83.37485 | 31.701 | 298.15 | 0.548 | 4.119 | -1.228 |
N.T.N.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 37 | 652 | 423 | -113.16107 | 47.439 | 298.15 | 1.132 | 7.456 | -2.223 |
P.S.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 1,025 | 233 | -90.09218 | 26.799 | 298.15 | 0.508 | 10.457 | -3.118 |
V.Mev.C.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 66 | 32 | 3,937 | 609 | -97.94133 | 24.28 | 298.15 | 0.537 | 13.431 | -4.005 |
A.F.P.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 31 | 346 | 107 | -93.85216 | 33.924 | 298.15 | 0.524 | 7.462 | -2.225 |
Mef.I.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 39 | 4,602 | 1,202 | -116.82703 | 12.967 | 298.15 | 0.474 | 14.215 | -4.238 |
MeG.P.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 33 | 943 | 306 | -99.16212 | 15.774 | 298.15 | 0.949 | 11.216 | -3.344 |
Y.MeL.N.V | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 73 | 36 | 4,329 | 1,397 | -111.60043 | 15.375 | 298.15 | 0.724 | 13.786 | -4.11 |
A.Y.MeG.L | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 2,267 | 485 | -92.43799 | 18.383 | 298.15 | 0.431 | 13.665 | -4.074 |
Mev.I.Q.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 76 | 37 | 3,143 | 953 | -114.76842 | 48.379 | 298.15 | 0.43 | 12.194 | -3.636 |
Y.T.n.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 70 | 39 | 2,026 | 966 | -118.79916 | 7.165 | 298.15 | 1.068 | 12.681 | -3.781 |
W.N.F.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 45 | 1,493 | 1,149 | -130.11813 | 13.112 | 298.15 | 1.088 | 10.435 | -3.111 |
Q.S.MeG.I | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 1,063 | 371 | -90.36475 | 24.246 | 298.15 | 0.323 | 10.038 | -2.993 |
MeV.L.T.MeT | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 31 | 3,344 | 398 | -100.60225 | 25.447 | 298.15 | 0.374 | 13.771 | -4.106 |
T.Q.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,073 | 465 | -97.60086 | 31.882 | 298.15 | 0.547 | 9.951 | -2.967 |
S.T.L.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 2,168 | 670 | -103.73504 | 17.888 | 298.15 | 0.646 | 12.28 | -3.661 |
q.MeY.MeY.P | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 79 | 42 | 3,248 | 1,062 | -126.38465 | 14.045 | 298.15 | 0.771 | 11.992 | -3.575 |
N.V.G.Q | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 54 | 28 | 519 | 194 | -89.63216 | 65.382 | 298.15 | 0.493 | 6.863 | -2.046 |
V.W.G.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 34 | 859 | 473 | -102.60181 | 51.02 | 298.15 | 0.757 | 8.239 | -2.456 |
A.P.S.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 26 | 220 | 98 | -83.02359 | 48.189 | 298.15 | 0.554 | 5.49 | -1.637 |
C.MeA.MeC.Q | C[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 55 | 28 | 2,017 | 509 | -89.62898 | 21.588 | 298.15 | 0.775 | 11.956 | -3.565 |
I.G.T.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 61 | 31 | 2,144 | 771 | -96.50284 | 11.11 | 298.15 | 0.512 | 12.126 | -3.615 |
MeN.MeS.Mec.Meq | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 65 | 33 | 3,646 | 1,474 | -106.4331 | 15.618 | 298.15 | 0.881 | 13.116 | -3.911 |
MeT.a.MeW.f | C[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 74 | 39 | 3,080 | 437 | -115.05994 | 12.293 | 298.15 | 0.525 | 14.148 | -4.218 |
MeC.F.Y.Mef | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 78 | 42 | 4,374 | 1,555 | -122.28784 | 11.605 | 298.15 | 0.859 | 14.435 | -4.304 |
F.A.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 47 | 25 | 194 | 40 | -75.69553 | 51.819 | 298.15 | 0.154 | 7.563 | -2.255 |
C.MeL.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 3,608 | 1,134 | -93.44684 | 16.942 | 298.15 | 0.591 | 13.318 | -3.971 |
P.L.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 62 | 28 | 2,673 | 450 | -88.29833 | 35.813 | 298.15 | 0.604 | 12.825 | -3.824 |
Y.W.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 77 | 40 | 1,722 | 537 | -118.24017 | 18.369 | 298.15 | 0.605 | 12.21 | -3.64 |
C.C.N.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 32 | 769 | 660 | -99.08875 | 10.065 | 298.15 | 1.067 | 9.507 | -2.835 |
I.F.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 852 | 285 | -96.48601 | 32.422 | 298.15 | 0.647 | 9.784 | -2.917 |
N.V.MeQ.W | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 74 | 39 | 2,249 | 1,291 | -118.59345 | 44.723 | 298.15 | 0.615 | 9.97 | -2.972 |
F.W.Men.p | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 75 | 41 | 1,393 | 624 | -119.65021 | 20.862 | 298.15 | 1.293 | 11.005 | -3.281 |
F.I.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 79 | 39 | 3,551 | 884 | -116.82665 | 15.369 | 298.15 | 0.614 | 14.093 | -4.202 |
P.G.Mew.F | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 68 | 37 | 404 | 161 | -106.81865 | 36.041 | 298.15 | 0.996 | 8.924 | -2.661 |
F.MeW.W.S | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 1,523 | 908 | -131.3532 | 22.776 | 298.15 | 1.118 | 10.245 | -3.054 |
V.A.MeA.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC1=O | 4 | 53 | 26 | 1,378 | 40 | -83.13796 | 39.452 | 298.15 | 0.347 | 11.358 | -3.386 |
MeC.V.P.W | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 2,569 | 862 | -104.67528 | 12.631 | 298.15 | 0.655 | 12.61 | -3.76 |
s.P.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 4 | 55 | 27 | 673 | 241 | -86.9271 | 24.561 | 298.15 | 0.691 | 9.235 | -2.753 |
T.p.Meq.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 62 | 32 | 607 | 182 | -102.18916 | 16.806 | 298.15 | 0.56 | 9.552 | -2.848 |
Mec.A.Mec.T | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 52 | 26 | 2,357 | 341 | -84.03103 | 16.717 | 298.15 | 0.547 | 13.122 | -3.912 |
MeY.Men.L.W | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 44 | 5,188 | 2,351 | -131.06319 | 6.797 | 298.15 | 0.876 | 15.278 | -4.555 |
s.N.MeY.P | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 63 | 34 | 651 | 247 | -105.15089 | 27.704 | 298.15 | 0.489 | 7.747 | -2.31 |
Mel.Q.Mev.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 77 | 34 | 5,425 | 698 | -108.47476 | 32.659 | 298.15 | 0.387 | 13.761 | -4.103 |
C.N.C.MeC | CN1C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CS | 4 | 50 | 27 | 995 | 574 | -86.53566 | 11.273 | 298.15 | 0.967 | 9.762 | -2.911 |
Q.I.Mef.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 70 | 35 | 3,283 | 1,261 | -107.60213 | 26.458 | 298.15 | 0.588 | 11.729 | -3.497 |
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