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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
W.P.G.Y | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 66 | 37 | 490 | 368 | -107.72725 | 36.538 | 298.15 | 1.049 | 6.895 | -2.056 |
W.MeQ.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 38 | 3,340 | 1,278 | -114.25977 | 12.45 | 298.15 | 0.9 | 13.461 | -4.013 |
MeT.V.A.w | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 2,156 | 413 | -103.33612 | 15.164 | 298.15 | 0.439 | 13.596 | -4.054 |
l.Meq.l.Meq | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 78 | 36 | 7,465 | 1,782 | -114.96217 | 79.685 | 298.15 | 0.272 | 12.18 | -3.632 |
N.L.A.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 54 | 27 | 1,280 | 386 | -87.1973 | 19.014 | 298.15 | 0.592 | 11.595 | -3.457 |
Q.V.V.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 30 | 1,351 | 136 | -95.80872 | 92.689 | 298.15 | 0.17 | 10.074 | -3.004 |
C.N.P.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 33 | 272 | 168 | -101.17826 | 32.333 | 298.15 | 0.738 | 6.093 | -1.817 |
Q.W.s.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 36 | 899 | 892 | -108.82025 | 9.719 | 298.15 | 1.298 | 8.981 | -2.678 |
MeV.Mei.MeN.MeL | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 80 | 35 | 8,342 | 454 | -111.62354 | 30.833 | 298.15 | 0.427 | 16.212 | -4.834 |
V.T.Y.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 72 | 38 | 1,826 | 545 | -115.47285 | 11.17 | 298.15 | 0.623 | 12.579 | -3.75 |
T.w.MeC.c | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 34 | 3,133 | 1,808 | -103.49455 | 3.872 | 298.15 | 0.857 | 13.694 | -4.083 |
p.MeC.I.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 66 | 30 | 2,765 | 166 | -94.71778 | 32.563 | 298.15 | 0.396 | 12.595 | -3.755 |
Q.A.MeL.Q | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 66 | 32 | 1,470 | 467 | -102.29973 | 44.439 | 298.15 | 0.322 | 11.011 | -3.283 |
q.S.W.q | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 69 | 38 | 534 | 532 | -116.32636 | 16.096 | 298.15 | 1.043 | 7.127 | -2.125 |
T.N.G.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 26 | 238 | 120 | -83.02507 | 40.921 | 298.15 | 0.775 | 6.555 | -1.954 |
w.I.S.N | CC[C@H](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 | 68 | 36 | 2,070 | 1,206 | -109.8283 | 7.648 | 298.15 | 0.761 | 12.021 | -3.584 |
A.Mei.MeI.Meq | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 74 | 33 | 4,766 | 233 | -105.29971 | 43.817 | 298.15 | 0.389 | 13.966 | -4.164 |
N.Y.MeF.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 40 | 2,739 | 608 | -121.05413 | 26.232 | 298.15 | 0.619 | 12.335 | -3.678 |
Meq.Q.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 2,028 | 966 | -121.26746 | 23.981 | 298.15 | 0.451 | 11.519 | -3.434 |
T.MeG.S.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 4 | 55 | 29 | 893 | 200 | -90.15875 | 34.351 | 298.15 | 0.564 | 9.754 | -2.908 |
Y.I.MeW.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 78 | 41 | 4,515 | 2,341 | -121.47911 | 5.059 | 298.15 | 0.729 | 14.212 | -4.237 |
V.a.MeS.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](C)NC1=O | 4 | 56 | 26 | 1,063 | 71 | -83.87148 | 82.188 | 298.15 | 0.253 | 11.265 | -3.359 |
Meq.F.Q.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 4 | 68 | 36 | 1,921 | 1,255 | -110.93097 | 12.016 | 298.15 | 0.996 | 10.302 | -3.071 |
I.Mev.W.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 76 | 37 | 3,144 | 616 | -110.93388 | 11.432 | 298.15 | 0.431 | 13.946 | -4.158 |
A.G.W.t | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 55 | 30 | 671 | 256 | -90.67292 | 17.671 | 298.15 | 0.752 | 10.328 | -3.079 |
MeF.P.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 1,482 | 281 | -98.64718 | 30.476 | 298.15 | 0.878 | 10.81 | -3.223 |
q.Mes.Q.Q | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CO | 4 | 65 | 34 | 433 | 213 | -109.69583 | 47.018 | 298.15 | 0.859 | 6.561 | -1.956 |
W.P.Mes.W | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CO | 4 | 76 | 42 | 995 | 629 | -121.79039 | 26.532 | 298.15 | 1.178 | 8.767 | -2.614 |
F.s.MeC.t | C[C@H](O)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 31 | 2,173 | 775 | -96.56935 | 13.499 | 298.15 | 0.7 | 12.065 | -3.597 |
N.Q.T.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 32 | 1,158 | 358 | -103.199 | 42.494 | 298.15 | 0.216 | 10.59 | -3.157 |
Mec.Mef.Mef.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1CS | 4 | 84 | 45 | 1,533 | 337 | -129.12201 | 87.035 | 298.15 | 0.259 | 9.136 | -2.724 |
Mec.C.MeA.Mec | C[C@H]1C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 52 | 26 | 2,401 | 375 | -83.21064 | 26.884 | 298.15 | 0.704 | 12.654 | -3.773 |
Mec.G.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](CS)N(C)C1=O | 4 | 46 | 24 | 1,799 | 803 | -77.69012 | 17.595 | 298.15 | 1.099 | 11.502 | -3.429 |
L.Met.V.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 72 | 34 | 4,557 | 1,052 | -105.09495 | 20.237 | 298.15 | 0.502 | 14.113 | -4.208 |
T.C.Q.V | CC(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 | 58 | 29 | 1,399 | 416 | -93.61656 | 42.607 | 298.15 | 0.362 | 8.646 | -2.578 |
q.q.N.MeN | 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]1CC(N)=O | 4 | 65 | 35 | 800 | 444 | -112.12617 | 12.106 | 298.15 | 0.725 | 8.805 | -2.625 |
Y.C.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 1,371 | 405 | -92.51873 | 12.173 | 298.15 | 0.483 | 11.941 | -3.56 |
C.S.A.c | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 43 | 23 | 484 | 240 | -74.52878 | 8.761 | 298.15 | 0.614 | 9.08 | -2.707 |
I.C.G.q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 1,560 | 874 | -86.37842 | 11.235 | 298.15 | 0.597 | 10.475 | -3.123 |
L.MeW.MeQ.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 90 | 47 | 4,190 | 1,473 | -137.89663 | 31.891 | 298.15 | 0.719 | 13.083 | -3.901 |
Q.N.C.p | NC(=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 56 | 30 | 335 | 331 | -95.03796 | 16.349 | 298.15 | 0.567 | 5.5 | -1.64 |
I.Mey.P.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 80 | 40 | 4,644 | 665 | -118.98221 | 10.05 | 298.15 | 0.475 | 14.853 | -4.428 |
S.Mes.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,010 | 906 | -88.00677 | 16.869 | 298.15 | 0.624 | 11.675 | -3.481 |
Y.Q.Q.a | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 951 | 628 | -108.60048 | 13.971 | 298.15 | 0.915 | 9.733 | -2.902 |
Q.MeL.MeL.Q | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 78 | 36 | 2,585 | 869 | -114.96139 | 79.972 | 298.15 | 0.173 | 13.164 | -3.925 |
MeN.V.Mel.Mef | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 78 | 37 | 4,661 | 446 | -113.85705 | 38.911 | 298.15 | 0.503 | 14.492 | -4.321 |
F.F.W.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 84 | 47 | 1,461 | 694 | -131.26885 | 11.147 | 298.15 | 1.122 | 12.246 | -3.651 |
C.V.Mew.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 65 | 34 | 4,294 | 2,300 | -102.59279 | 5.502 | 298.15 | 0.651 | 13.787 | -4.111 |
w.Mey.P.p | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 76 | 41 | 901 | 482 | -119.38198 | 18.089 | 298.15 | 0.989 | 10.56 | -3.149 |
C.Y.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 34 | 718 | 361 | -106.24955 | 50.17 | 298.15 | 0.493 | 6.58 | -1.962 |
p.L.V.P | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 1,665 | 246 | -90.45725 | 14.998 | 298.15 | 0.519 | 12.564 | -3.746 |
G.MeL.G.MeW | CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 4 | 63 | 32 | 1,729 | 222 | -96.09893 | 10.423 | 298.15 | 0.389 | 14.083 | -4.199 |
i.q.i.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 3,305 | 1,586 | -101.12666 | 26.426 | 298.15 | 0.763 | 12.574 | -3.749 |
G.A.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 47 | 23 | 677 | 94 | -74.36997 | 28.974 | 298.15 | 0.476 | 10.009 | -2.984 |
W.G.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 39 | 755 | 457 | -112.40252 | 18.569 | 298.15 | 0.834 | 10.507 | -3.133 |
S.Y.F.Y | 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]1CO | 4 | 73 | 41 | 1,157 | 696 | -120.85474 | 7.115 | 298.15 | 0.92 | 11.089 | -3.306 |
G.Mel.MeA.MeA | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N1C | 4 | 55 | 25 | 1,534 | 20 | -79.80529 | 63.795 | 298.15 | 0.148 | 13.306 | -3.967 |
I.L.MeW.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 84 | 39 | 6,931 | 2,255 | -118.26967 | 24.39 | 298.15 | 0.625 | 15.103 | -4.503 |
I.MeL.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 76 | 37 | 5,513 | 2,857 | -112.01521 | 10.461 | 298.15 | 0.817 | 13.837 | -4.125 |
Mef.Mew.Mew.w | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 101 | 56 | 3,559 | 1,191 | -156.25001 | 9.999 | 298.15 | 0.621 | 13.049 | -3.89 |
p.P.p.p | O=C1[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN12 | 4 | 56 | 28 | 10 | 10 | -85.26924 | 49.731 | 298.15 | 0.4 | 2.73 | -0.814 |
G.n.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O | 4 | 63 | 32 | 1,698 | 328 | -98.01947 | 37.635 | 298.15 | 0.448 | 10.866 | -3.24 |
G.L.T.Q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 28 | 1,200 | 425 | -90.36976 | 25.857 | 298.15 | 0.551 | 10.845 | -3.233 |
MeN.Mey.MeC.s | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 66 | 35 | 2,512 | 473 | -109.406 | 47.676 | 298.15 | 0.822 | 11.959 | -3.565 |
Q.S.S.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 28 | 314 | 314 | -90.25279 | 16.761 | 298.15 | 0.886 | 6.517 | -1.943 |
V.p.MeL.Mef | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 75 | 35 | 4,376 | 293 | -106.35078 | 13.437 | 298.15 | 0.41 | 15.007 | -4.474 |
Y.S.A.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 56 | 31 | 608 | 317 | -96.66246 | 43.948 | 298.15 | 1.006 | 8.563 | -2.553 |
C.Mev.Mev.P | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 4 | 63 | 29 | 2,308 | 229 | -91.53732 | 10.719 | 298.15 | 0.378 | 13.213 | -3.94 |
F.V.MeG.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C1=O | 4 | 63 | 32 | 1,601 | 527 | -98.02494 | 54.974 | 298.15 | 0.433 | 10.328 | -3.079 |
Q.V.G.W | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 64 | 34 | 1,332 | 792 | -102.59898 | 33.79 | 298.15 | 1.084 | 10.149 | -3.026 |
a.Q.a.Mey | C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 1,758 | 269 | -98.93638 | 38.437 | 298.15 | 0.804 | 12.181 | -3.632 |
A.S.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,072 | 188 | -92.42471 | 29.124 | 298.15 | 0.468 | 11.437 | -3.41 |
W.N.S.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 63 | 35 | 487 | 479 | -105.65414 | 13.01 | 298.15 | 1.097 | 7.728 | -2.304 |
Mec.A.N.T | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 27 | 1,326 | 359 | -87.2796 | 29.563 | 298.15 | 0.682 | 11.177 | -3.333 |
MeC.S.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C1=O | 4 | 58 | 29 | 1,907 | 738 | -93.60755 | 21.002 | 298.15 | 0.584 | 11.198 | -3.339 |
I.P.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 1,873 | 424 | -97.95951 | 34.677 | 298.15 | 0.419 | 10.98 | -3.274 |
G.A.q.T | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 48 | 25 | 727 | 181 | -80.87106 | 46.088 | 298.15 | 0.94 | 9.054 | -2.699 |
W.T.MeG.L | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 34 | 3,327 | 1,365 | -103.3363 | 20.789 | 298.15 | 0.868 | 12.845 | -3.83 |
Meq.V.Meq.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 75 | 35 | 3,720 | 955 | -111.80275 | 86.121 | 298.15 | 0.203 | 11.991 | -3.575 |
S.p.P.F | O=C1N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccccc1 | 4 | 59 | 31 | 434 | 271 | -93.57321 | 19.05 | 298.15 | 0.886 | 7.641 | -2.278 |
n.V.C.C | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 27 | 1,904 | 798 | -86.46026 | 8.138 | 298.15 | 0.841 | 11.934 | -3.558 |
P.L.Y.G | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 1,260 | 462 | -94.59559 | 5.947 | 298.15 | 0.525 | 11.73 | -3.497 |
S.Met.P.C | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 53 | 27 | 1,832 | 777 | -87.00093 | 9.687 | 298.15 | 0.662 | 10.99 | -3.277 |
V.V.MeG.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 52 | 24 | 1,663 | 55 | -76.6433 | 60.909 | 298.15 | 0.148 | 11.539 | -3.44 |
A.MeV.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 1,217 | 29 | -85.13304 | 32.582 | 298.15 | 0.616 | 12.542 | -3.739 |
t.P.I.t | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 61 | 29 | 1,406 | 338 | -93.26512 | 40.963 | 298.15 | 0.475 | 10.873 | -3.242 |
MeV.W.F.P | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 77 | 40 | 2,230 | 472 | -116.31899 | 21.049 | 298.15 | 0.804 | 13.433 | -4.005 |
W.MeY.P.N | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 76 | 42 | 2,053 | 1,086 | -123.72643 | 9.975 | 298.15 | 1.021 | 11.562 | -3.447 |
P.A.F.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 30 | 140 | 35 | -89.50679 | 32.248 | 298.15 | 0.418 | 7.21 | -2.15 |
V.MeT.Mec.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 61 | 29 | 2,494 | 376 | -92.43985 | 27.292 | 298.15 | 0.65 | 12.52 | -3.733 |
F.C.MeN.MeF | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 71 | 38 | 1,116 | 252 | -112.98837 | 41.903 | 298.15 | 0.583 | 10.798 | -3.219 |
w.P.L.W | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 2,310 | 1,582 | -124.06226 | 11.29 | 298.15 | 1.041 | 12.181 | -3.632 |
V.q.Meq.Meq | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 73 | 36 | 1,376 | 230 | -115.1297 | 63.608 | 298.15 | 0.338 | 10.295 | -3.069 |
A.Mec.P.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 4 | 62 | 33 | 460 | 131 | -98.33802 | 42.798 | 298.15 | 0.486 | 7.681 | -2.29 |
I.p.p.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 66 | 30 | 1,967 | 77 | -93.6234 | 47.348 | 298.15 | 0.279 | 11.701 | -3.489 |
F.W.S.C | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 66 | 37 | 1,026 | 849 | -108.79898 | 5.161 | 298.15 | 0.874 | 10.197 | -3.04 |
Q.A.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 29 | 1,902 | 332 | -92.63734 | 76.982 | 298.15 | 0.347 | 11.02 | -3.286 |
Mef.MeY.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 64 | 34 | 801 | 72 | -100.99023 | 41.786 | 298.15 | 0.492 | 11.266 | -3.359 |
C.Y.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 31 | 1,286 | 592 | -96.57989 | 9.469 | 298.15 | 0.646 | 11.417 | -3.404 |
T.N.G.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 30 | 489 | 232 | -92.5874 | 21.325 | 298.15 | 0.677 | 8.898 | -2.653 |
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