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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
A.Mec.Y.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 59 | 32 | 1,534 | 534 | -99.01328 | 49.314 | 298.15 | 0.69 | 9.226 | -2.751 |
A.MeS.S.n | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 4 | 49 | 26 | 642 | 210 | -84.92773 | 43.921 | 298.15 | 0.535 | 7.79 | -2.322 |
Y.Y.MeT.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 79 | 43 | 2,557 | 881 | -127.19138 | 11.206 | 298.15 | 0.675 | 13.229 | -3.944 |
L.G.I.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 34 | 2,417 | 1,038 | -102.43716 | 20.895 | 298.15 | 0.68 | 12.763 | -3.805 |
L.MeY.F.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 83 | 43 | 4,932 | 1,725 | -125.38024 | 6.317 | 298.15 | 0.594 | 14.626 | -4.361 |
P.I.V.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 2,069 | 527 | -89.19485 | 32.309 | 298.15 | 0.645 | 11.986 | -3.574 |
MeN.y.C.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 71 | 36 | 4,143 | 1,268 | -111.6763 | 17.347 | 298.15 | 0.98 | 13.646 | -4.069 |
MeS.T.P.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 53 | 27 | 1,569 | 583 | -87.00765 | 29.637 | 298.15 | 1.015 | 10.177 | -3.034 |
V.N.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 34 | 1,644 | 543 | -105.26938 | 44.894 | 298.15 | 0.397 | 11.532 | -3.438 |
S.T.n.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 46 | 25 | 343 | 200 | -81.76171 | 43.84 | 298.15 | 0.82 | 6.569 | -1.959 |
G.F.V.MeN | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 60 | 31 | 1,145 | 182 | -94.85498 | 18.916 | 298.15 | 0.361 | 10.989 | -3.277 |
Mel.Mef.G.A | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 4 | 62 | 30 | 1,636 | 81 | -91.5285 | 52.449 | 298.15 | 0.521 | 12.978 | -3.869 |
I.F.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 38 | 2,072 | 280 | -112.74994 | 31.114 | 298.15 | 0.513 | 13.51 | -4.028 |
N.V.Mei.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 73 | 36 | 2,144 | 605 | -111.60212 | 76.172 | 298.15 | 0.284 | 10.881 | -3.244 |
A.S.Mey.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 64 | 32 | 3,308 | 758 | -99.66728 | 20.935 | 298.15 | 0.541 | 13.13 | -3.915 |
MeL.MeS.I.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 77 | 33 | 7,571 | 1,090 | -106.02819 | 20.462 | 298.15 | 0.558 | 15.021 | -4.479 |
N.Mey.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 81 | 42 | 5,730 | 1,459 | -127.39711 | 6.958 | 298.15 | 0.782 | 14.225 | -4.241 |
C.T.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 53 | 28 | 632 | 297 | -91.34729 | 29.478 | 298.15 | 0.505 | 8.484 | -2.529 |
L.W.N.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 961 | 534 | -118.59865 | 15.215 | 298.15 | 0.571 | 10.021 | -2.988 |
A.A.C.Q | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 25 | 345 | 155 | -80.04914 | 45.468 | 298.15 | 0.506 | 7.627 | -2.274 |
N.F.P.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 37 | 530 | 270 | -108.7369 | 40.163 | 298.15 | 0.934 | 7.695 | -2.294 |
n.S.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,820 | 966 | -90.44143 | 9.838 | 298.15 | 0.853 | 11.594 | -3.457 |
G.MeV.a.MeL | CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N1C | 4 | 58 | 26 | 2,101 | 41 | -82.97506 | 29.533 | 298.15 | 0.236 | 14.016 | -4.179 |
Q.F.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 39 | 2,071 | 826 | -116.99064 | 33.837 | 298.15 | 0.85 | 10.95 | -3.265 |
s.I.Q.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 29 | 1,245 | 532 | -94.42714 | 36.986 | 298.15 | 0.717 | 8.744 | -2.607 |
G.N.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 28 | 1,102 | 567 | -89.62718 | 13.852 | 298.15 | 0.639 | 10.435 | -3.111 |
I.A.W.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 63 | 32 | 1,535 | 373 | -96.10479 | 21.06 | 298.15 | 0.55 | 13.034 | -3.886 |
Q.F.f.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 37 | 1,506 | 896 | -109.82635 | 19.916 | 298.15 | 0.809 | 8.67 | -2.585 |
L.S.F.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,131 | 314 | -99.66023 | 30.604 | 298.15 | 0.505 | 11.604 | -3.46 |
MeC.I.Mew.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 38 | 8,192 | 2,577 | -115.18121 | 10.846 | 298.15 | 0.627 | 15.942 | -4.753 |
Mei.Men.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 78 | 36 | 4,040 | 442 | -114.95839 | 67.709 | 298.15 | 0.397 | 12.135 | -3.618 |
T.P.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 25 | 578 | 73 | -79.697 | 31.299 | 298.15 | 0.679 | 11.13 | -3.318 |
P.Q.C.F | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 33 | 580 | 419 | -100.26032 | 20.874 | 298.15 | 1.062 | 8.044 | -2.398 |
C.S.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 53 | 28 | 71 | 71 | -89.43994 | 44.349 | 298.15 | 0.559 | 3.49 | -1.04 |
S.S.C.Mec | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]1CS | 4 | 47 | 25 | 1,403 | 933 | -81.75165 | 11.026 | 298.15 | 0.81 | 10.594 | -3.159 |
Mef.L.N.V | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 72 | 35 | 3,530 | 753 | -107.52315 | 17.706 | 298.15 | 0.334 | 13.52 | -4.031 |
I.MeC.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 4 | 58 | 28 | 3,006 | 980 | -88.45454 | 18.93 | 298.15 | 0.812 | 12.071 | -3.599 |
P.Q.N.MeS | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 4 | 59 | 31 | 330 | 168 | -99.01707 | 20.081 | 298.15 | 0.786 | 8.006 | -2.387 |
V.T.l.P | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 29 | 1,689 | 216 | -92.36892 | 21.139 | 298.15 | 0.515 | 12.732 | -3.796 |
a.q.S.q | C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 55 | 29 | 461 | 301 | -93.69788 | 36.795 | 298.15 | 0.743 | 6.66 | -1.986 |
C.P.W.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 63 | 35 | 510 | 505 | -104.83853 | 12.574 | 298.15 | 1.275 | 8.392 | -2.502 |
Mef.Mef.s.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 68 | 36 | 2,446 | 536 | -107.3904 | 19.568 | 298.15 | 0.724 | 12.728 | -3.795 |
Q.F.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 1,079 | 503 | -102.17045 | 26.41 | 298.15 | 1.176 | 9.332 | -2.782 |
t.G.y.Mel | CC(C)C[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 64 | 32 | 2,528 | 552 | -99.6711 | 21.562 | 298.15 | 0.509 | 13.354 | -3.981 |
V.c.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 1,271 | 150 | -83.05751 | 30.659 | 298.15 | 0.497 | 12.044 | -3.591 |
Meq.I.Mel.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 75 | 34 | 5,413 | 1,152 | -107.45813 | 22.443 | 298.15 | 0.29 | 13.028 | -3.884 |
F.MeY.T.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 82 | 44 | 4,032 | 619 | -130.35771 | 12.793 | 298.15 | 0.499 | 14.983 | -4.467 |
L.MeI.Mew.F | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 88 | 43 | 6,487 | 2,320 | -126.82188 | 22.704 | 298.15 | 0.623 | 14.727 | -4.391 |
V.V.C.p | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 1,194 | 212 | -85.21572 | 25.391 | 298.15 | 0.395 | 11.47 | -3.42 |
I.Y.l.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 35 | 6,104 | 2,705 | -108.34921 | 11.056 | 298.15 | 0.805 | 14.448 | -4.308 |
L.Mev.P.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 63 | 29 | 2,044 | 315 | -92.36174 | 38.295 | 298.15 | 0.51 | 12.024 | -3.585 |
q.Mel.L.N | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 72 | 34 | 3,173 | 1,057 | -108.63241 | 26.724 | 298.15 | 0.285 | 12.009 | -3.581 |
G.V.C.Meq | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 2,425 | 808 | -86.37624 | 19.759 | 298.15 | 0.773 | 11.319 | -3.375 |
l.T.F.N | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 34 | 982 | 338 | -105.2598 | 56.755 | 298.15 | 0.488 | 9.376 | -2.795 |
L.Y.A.I | 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)NC1=O | 4 | 69 | 33 | 3,114 | 854 | -101.94013 | 16.232 | 298.15 | 0.736 | 13.401 | -3.996 |
L.V.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 78 | 37 | 3,259 | 1,292 | -111.94206 | 62.517 | 298.15 | 0.35 | 12.658 | -3.774 |
W.Y.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 78 | 42 | 770 | 325 | -124.73769 | 40.225 | 298.15 | 0.518 | 9.049 | -2.698 |
F.N.W.C | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 733 | 561 | -114.40162 | 10.195 | 298.15 | 0.956 | 9.116 | -2.718 |
MeW.W.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 86 | 44 | 3,219 | 1,263 | -128.23767 | 49.014 | 298.15 | 0.495 | 12.425 | -3.704 |
Y.L.V.MeG | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 4,003 | 1,019 | -98.77249 | 11.861 | 298.15 | 0.388 | 14.377 | -4.286 |
Mef.W.W.q | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 4 | 88 | 49 | 1,567 | 1,023 | -140.11909 | 27.412 | 298.15 | 0.934 | 9.257 | -2.76 |
I.N.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 1,215 | 552 | -102.08394 | 26.847 | 298.15 | 0.7 | 10.698 | -3.19 |
Mel.L.w.w | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 89 | 45 | 5,749 | 3,226 | -131.401 | 27.817 | 298.15 | 0.762 | 13.503 | -4.026 |
W.W.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 49 | 1,059 | 769 | -139.10159 | 31.215 | 298.15 | 1.336 | 8.973 | -2.675 |
A.I.S.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 24 | 635 | 88 | -77.53711 | 43.717 | 298.15 | 0.349 | 10.66 | -3.178 |
G.T.MeY.MeY | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 37 | 2,558 | 638 | -112.29807 | 11.116 | 298.15 | 0.646 | 13.074 | -3.898 |
w.Mei.Mew.p | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 87 | 45 | 3,143 | 917 | -130.38651 | 25.422 | 298.15 | 0.686 | 13.324 | -3.973 |
I.V.F.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 30 | 1,013 | 119 | -91.52964 | 35.149 | 298.15 | 0.397 | 11.845 | -3.531 |
p.L.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 3,754 | 1,105 | -95.53386 | 9.905 | 298.15 | 0.531 | 13.976 | -4.167 |
P.W.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 1,079 | 519 | -107.92797 | 26.089 | 298.15 | 0.84 | 9.845 | -2.935 |
MeT.N.Y.f | 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@H](Cc2ccccc2)C(=O)N1C | 4 | 72 | 39 | 2,107 | 662 | -117.88523 | 21.248 | 298.15 | 0.601 | 11.138 | -3.321 |
i.P.P.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 566 | 145 | -93.7826 | 37.417 | 298.15 | 0.512 | 8.033 | -2.395 |
f.L.a.C | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC1=O | 4 | 60 | 30 | 2,099 | 331 | -91.61388 | 10.093 | 298.15 | 0.69 | 13.864 | -4.134 |
Y.P.W.S | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 70 | 39 | 559 | 430 | -114.95682 | 17.977 | 298.15 | 0.853 | 7.645 | -2.279 |
P.C.N.P | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 53 | 28 | 101 | 100 | -87.53123 | 18.704 | 298.15 | 0.461 | 4.877 | -1.454 |
V.q.MeQ.Mes | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 1,542 | 386 | -106.36364 | 53.064 | 298.15 | 0.375 | 10.326 | -3.079 |
L.N.MeN.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 67 | 34 | 1,101 | 160 | -108.79323 | 45.765 | 298.15 | 0.355 | 11.283 | -3.364 |
t.F.C.G | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 52 | 28 | 594 | 285 | -86.17113 | 17.47 | 298.15 | 0.687 | 9.329 | -2.781 |
MeS.V.MeV.V | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 65 | 29 | 2,092 | 58 | -93.37193 | 89.022 | 298.15 | 0.2 | 12.501 | -3.727 |
I.S.V.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 27 | 1,892 | 270 | -87.03766 | 44.447 | 298.15 | 0.298 | 11.973 | -3.57 |
N.G.Mef.S | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 55 | 30 | 243 | 90 | -92.58381 | 53.037 | 298.15 | 0.483 | 6.436 | -1.919 |
A.W.Meq.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 73 | 37 | 4,473 | 2,398 | -112.09852 | 31.444 | 298.15 | 0.684 | 12.619 | -3.762 |
P.C.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,594 | 603 | -86.10866 | 14.11 | 298.15 | 0.797 | 10.929 | -3.258 |
G.S.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 58 | 30 | 1,691 | 766 | -93.3336 | 6.117 | 298.15 | 0.578 | 11.62 | -3.464 |
w.F.G.S | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N1 | 4 | 62 | 35 | 459 | 339 | -102.38938 | 13.469 | 298.15 | 0.94 | 8.509 | -2.537 |
Q.A.Y.G | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 30 | 848 | 384 | -92.59962 | 15.948 | 298.15 | 0.894 | 10.202 | -3.042 |
N.L.A.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 748 | 72 | -95.96829 | 57.252 | 298.15 | 0.317 | 10.686 | -3.186 |
a.Q.W.F | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 39 | 1,408 | 804 | -114.32395 | 13.392 | 298.15 | 0.938 | 10.33 | -3.08 |
L.G.L.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 28 | 2,580 | 744 | -89.46636 | 9.717 | 298.15 | 0.717 | 13.917 | -4.149 |
V.Mef.P.Mef | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 76 | 38 | 2,526 | 137 | -111.74056 | 26.512 | 298.15 | 0.398 | 13.75 | -4.1 |
i.MeV.p.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 72 | 34 | 3,149 | 282 | -103.18837 | 14.401 | 298.15 | 0.336 | 14.051 | -4.189 |
Q.Mey.G.G | CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 55 | 30 | 671 | 261 | -92.59627 | 22.566 | 298.15 | 0.635 | 8.645 | -2.577 |
C.Mel.L.N | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 4,992 | 1,913 | -99.04726 | 4.147 | 298.15 | 0.826 | 14.186 | -4.23 |
G.W.W.MeA | C[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 68 | 38 | 828 | 413 | -109.2315 | 24.202 | 298.15 | 0.926 | 10.287 | -3.067 |
Q.N.p.q | NC(=O)CC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 33 | 340 | 338 | -104.62168 | 18.483 | 298.15 | 0.926 | 6.458 | -1.925 |
L.L.I.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 79 | 33 | 8,036 | 2,178 | -105.14005 | 26.684 | 298.15 | 0.492 | 14.928 | -4.451 |
Met.F.Met.w | C[C@H](O)[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 78 | 41 | 4,133 | 1,315 | -122.28931 | 41.956 | 298.15 | 0.75 | 12.861 | -3.835 |
MeC.F.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 33 | 3,708 | 599 | -101.107 | 16.265 | 298.15 | 0.655 | 13.681 | -4.079 |
MeL.MeN.Mew.P | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 80 | 40 | 2,630 | 384 | -120.58356 | 38.282 | 298.15 | 0.492 | 13.049 | -3.89 |
MeV.G.Q.P | CC(C)[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 57 | 28 | 552 | 62 | -88.45882 | 59.391 | 298.15 | 0.216 | 8.307 | -2.477 |
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