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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.c.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)N1 | 4 | 40 | 22 | 335 | 294 | -71.36028 | 9.561 | 298.15 | 0.835 | 7.463 | -2.225 |
A.F.Q.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 69 | 34 | 2,218 | 391 | -104.35752 | 50.956 | 298.15 | 0.222 | 11.063 | -3.299 |
Q.T.MeC.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 31 | 2,779 | 926 | -99.94905 | 19.045 | 298.15 | 0.485 | 12.147 | -3.622 |
Mef.t.F.Y | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 42 | 1,776 | 570 | -123.1131 | 14.729 | 298.15 | 0.49 | 12.669 | -3.777 |
L.P.i.I | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 71 | 31 | 6,088 | 2,188 | -97.79508 | 25.063 | 298.15 | 0.78 | 14.241 | -4.246 |
Meq.MeF.L.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 76 | 38 | 3,059 | 1,102 | -117.18157 | 27.071 | 298.15 | 0.477 | 12 | -3.578 |
MeV.T.MeV.MeW | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 79 | 38 | 4,833 | 496 | -115.99967 | 12.661 | 298.15 | 0.642 | 14.45 | -4.308 |
S.P.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 59 | 32 | 481 | 306 | -95.99272 | 20.234 | 298.15 | 0.943 | 8.516 | -2.539 |
S.Mey.MeL.A | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 67 | 33 | 4,413 | 1,098 | -102.83197 | 10.555 | 298.15 | 0.543 | 14.548 | -4.337 |
N.Y.W.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 45 | 1,156 | 878 | -130.11758 | 11.818 | 298.15 | 1.127 | 10.772 | -3.212 |
G.i.Mef.w | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 38 | 2,477 | 801 | -110.99078 | 11.374 | 298.15 | 0.636 | 12.994 | -3.874 |
G.n.y.W | NC(=O)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 38 | 1,020 | 815 | -112.06106 | 8.921 | 298.15 | 1.363 | 10.747 | -3.204 |
MeL.I.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 77 | 34 | 8,015 | 3,175 | -108.46557 | 29.255 | 298.15 | 0.694 | 14.29 | -4.26 |
W.I.T.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 73 | 36 | 1,910 | 650 | -109.67192 | 32.431 | 298.15 | 0.553 | 12.64 | -3.769 |
A.Mei.N.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1C | 4 | 67 | 34 | 2,615 | 689 | -105.2653 | 37.397 | 298.15 | 0.512 | 12.949 | -3.861 |
V.w.T.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 2,624 | 999 | -115.06176 | 27.708 | 298.15 | 0.715 | 12.458 | -3.714 |
Mes.l.Mes.l | CC(C)C[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 66 | 30 | 4,386 | 771 | -97.43013 | 25.98 | 298.15 | 0.61 | 13.738 | -4.096 |
I.MeC.Mev.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 75 | 35 | 4,548 | 386 | -107.43846 | 30.455 | 298.15 | 0.377 | 14.202 | -4.234 |
W.V.t.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 75 | 40 | 2,817 | 1,283 | -119.13964 | 21.768 | 298.15 | 0.753 | 12.667 | -3.777 |
a.MeS.Mef.MeQ | C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 67 | 34 | 3,641 | 639 | -105.24848 | 41.352 | 298.15 | 0.578 | 12.896 | -3.845 |
N.MeQ.MeC.V | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 32 | 2,914 | 563 | -102.37662 | 19.372 | 298.15 | 0.542 | 12.839 | -3.828 |
T.C.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 1,453 | 215 | -90.28689 | 31.609 | 298.15 | 0.407 | 12.048 | -3.592 |
Q.I.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 1,204 | 357 | -102.30065 | 67.741 | 298.15 | 0.344 | 10.186 | -3.037 |
MeL.A.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 65 | 30 | 4,178 | 869 | -95.79855 | 11.022 | 298.15 | 0.568 | 14.482 | -4.318 |
A.Mes.Mes.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 62 | 33 | 3,340 | 1,066 | -101.0629 | 18.334 | 298.15 | 0.743 | 12.252 | -3.653 |
Mev.I.c.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 76 | 37 | 5,218 | 1,494 | -112.0096 | 32.712 | 298.15 | 0.474 | 13.804 | -4.116 |
W.C.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 59 | 33 | 426 | 422 | -99.51158 | 15.059 | 298.15 | 1.094 | 7.429 | -2.215 |
MeC.A.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 4 | 65 | 29 | 4,128 | 348 | -92.55106 | 14.024 | 298.15 | 0.517 | 14.436 | -4.304 |
G.G.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 4 | 44 | 23 | 277 | 72 | -73.63168 | 65.356 | 298.15 | 0.587 | 7.178 | -2.14 |
Mel.S.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 68 | 30 | 4,416 | 961 | -96.53803 | 28.441 | 298.15 | 0.412 | 13.589 | -4.052 |
MeI.P.MeW.MeL | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 4 | 85 | 40 | 4,986 | 538 | -120.42268 | 34.246 | 298.15 | 0.543 | 14.841 | -4.425 |
Meq.G.MeL.N | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)NCC(=O)N1C | 4 | 63 | 31 | 2,362 | 536 | -99.12691 | 43.12 | 298.15 | 0.453 | 11.151 | -3.325 |
A.MeA.Mel.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC1=O | 4 | 64 | 28 | 3,605 | 141 | -89.30672 | 31.463 | 298.15 | 0.513 | 14.69 | -4.38 |
G.N.MeV.MeL | CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 62 | 29 | 2,477 | 198 | -92.62674 | 22.392 | 298.15 | 0.378 | 13.129 | -3.914 |
Mew.V.N.Mev | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 76 | 38 | 3,590 | 603 | -115.26705 | 30.198 | 298.15 | 0.379 | 13.513 | -4.029 |
T.G.S.MeG | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 42 | 22 | 457 | 104 | -72.10071 | 44.99 | 298.15 | 0.473 | 7.537 | -2.247 |
F.T.W.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 46 | 1,165 | 729 | -131.35716 | 20.926 | 298.15 | 1.162 | 10.559 | -3.148 |
T.Q.MeQ.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 33 | 1,227 | 517 | -105.35854 | 23.325 | 298.15 | 0.853 | 10.116 | -3.016 |
Y.Mel.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 37 | 9,605 | 2,887 | -114.60512 | 8.548 | 298.15 | 0.659 | 15.517 | -4.626 |
p.I.F.T | 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 | 2,311 | 737 | -100.92044 | 17.592 | 298.15 | 0.533 | 12.242 | -3.65 |
p.p.W.P | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]12 | 4 | 66 | 35 | 84 | 84 | -102.58133 | 25.514 | 298.15 | 1.03 | 6.167 | -1.839 |
S.MeT.MeT.N | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 59 | 30 | 1,288 | 321 | -98.49276 | 27.784 | 298.15 | 0.69 | 11.167 | -3.329 |
MeF.Mey.MeF.Mew | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 97 | 52 | 4,587 | 593 | -148.00947 | 29.034 | 298.15 | 0.387 | 14.356 | -4.28 |
Q.N.V.A | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 791 | 213 | -92.79997 | 74.63 | 298.15 | 0.366 | 8.122 | -2.421 |
Y.G.MeY.Y | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 73 | 41 | 1,750 | 696 | -120.86464 | 9.748 | 298.15 | 0.846 | 12.927 | -3.854 |
A.MeQ.W.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 65 | 35 | 1,173 | 409 | -106.66604 | 27.616 | 298.15 | 0.874 | 9.849 | -2.937 |
q.q.P.Men | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 65 | 34 | 569 | 356 | -107.78152 | 28.035 | 298.15 | 0.503 | 6.393 | -1.906 |
S.T.w.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 2,093 | 819 | -107.40316 | 15.965 | 298.15 | 0.828 | 12.558 | -3.744 |
Mev.N.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 66 | 31 | 2,873 | 320 | -99.86802 | 41.686 | 298.15 | 0.427 | 12.845 | -3.83 |
Y.MeG.Y.F | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 4 | 72 | 40 | 1,737 | 540 | -116.79047 | 15.104 | 298.15 | 0.991 | 12.012 | -3.581 |
I.T.MeA.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 29 | 2,796 | 418 | -93.37131 | 48.516 | 298.15 | 0.465 | 13.035 | -3.887 |
MeY.W.A.N | 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 | 72 | 40 | 1,697 | 800 | -118.39715 | 16.472 | 298.15 | 0.497 | 10.492 | -3.128 |
MeF.L.L.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 84 | 40 | 5,746 | 928 | -119.08158 | 39.097 | 298.15 | 0.566 | 14.276 | -4.256 |
S.MeF.c.C | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 56 | 30 | 1,525 | 850 | -92.58078 | 19.217 | 298.15 | 1.001 | 10.193 | -3.039 |
Mev.F.Mev.s | CC(C)[C@@H]1C(=O)N[C@H](CO)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 69 | 33 | 2,448 | 334 | -101.92369 | 33.419 | 298.15 | 0.306 | 13.176 | -3.928 |
N.P.a.Y | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 32 | 610 | 287 | -97.92685 | 33.377 | 298.15 | 0.751 | 8.255 | -2.461 |
P.V.Mel.C | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 63 | 29 | 3,143 | 462 | -91.54416 | 10.105 | 298.15 | 0.572 | 13.69 | -4.082 |
W.MeW.MeA.MeN | C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 44 | 2,417 | 464 | -128.40153 | 32.223 | 298.15 | 0.673 | 12.963 | -3.865 |
Mes.S.C.MeQ | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]1CO | 4 | 56 | 29 | 1,384 | 554 | -94.50573 | 25.095 | 298.15 | 0.673 | 9.367 | -2.793 |
Mey.Met.MeW.y | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 89 | 48 | 5,753 | 1,644 | -141.2606 | 21.874 | 298.15 | 0.848 | 13.464 | -4.014 |
Y.MeW.MeW.Q | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 92 | 51 | 3,065 | 1,739 | -147.35606 | 16.132 | 298.15 | 0.904 | 12.786 | -3.812 |
MeV.V.S.Mec | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 4 | 60 | 28 | 2,245 | 370 | -90.27809 | 32.464 | 298.15 | 0.31 | 12.162 | -3.626 |
A.Met.Q.MeG | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 54 | 27 | 1,721 | 125 | -87.20329 | 53.458 | 298.15 | 0.578 | 10.992 | -3.277 |
G.W.G.f | O=C1CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 58 | 33 | 265 | 205 | -95.15318 | 8.257 | 298.15 | 0.642 | 8.485 | -2.53 |
p.p.F.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 62 | 33 | 205 | 135 | -99.16794 | 14.386 | 298.15 | 0.934 | 8.358 | -2.492 |
MeA.W.P.W | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 75 | 41 | 1,318 | 692 | -117.72691 | 19.352 | 298.15 | 1.017 | 11.032 | -3.289 |
MeY.W.q.c | CN1C(=O)[C@@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 76 | 42 | 1,297 | 944 | -124.80868 | 12.418 | 298.15 | 0.628 | 9.81 | -2.925 |
Y.n.Mev.Mew | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 81 | 43 | 3,828 | 1,027 | -127.89183 | 26.641 | 298.15 | 0.479 | 12.522 | -3.733 |
MeN.Y.T.MeN | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 69 | 37 | 987 | 157 | -115.83462 | 42.186 | 298.15 | 0.373 | 10.654 | -3.176 |
Mey.W.F.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 88 | 49 | 3,916 | 1,767 | -138.51176 | 7.841 | 298.15 | 0.838 | 13.606 | -4.057 |
MeA.c.Q.MeC | C[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 55 | 28 | 1,856 | 623 | -89.62328 | 28.364 | 298.15 | 0.526 | 10.114 | -3.015 |
A.T.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 60 | 29 | 2,081 | 470 | -93.53807 | 19.319 | 298.15 | 0.655 | 12.079 | -3.601 |
I.L.T.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 36 | 5,174 | 1,739 | -112.3366 | 19.339 | 298.15 | 0.579 | 13.975 | -4.167 |
C.G.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 373 | 369 | -82.20478 | 29.124 | 298.15 | 0.971 | 5.706 | -1.701 |
V.s.Met.a | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 54 | 26 | 1,380 | 85 | -84.77297 | 70.628 | 298.15 | 0.457 | 11.165 | -3.329 |
MeW.C.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 71 | 36 | 5,635 | 2,554 | -108.92747 | 6.431 | 298.15 | 0.907 | 15.368 | -4.582 |
Q.F.n.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 73 | 37 | 3,218 | 1,599 | -114.01611 | 38.884 | 298.15 | 0.967 | 11.869 | -3.539 |
i.V.Y.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 75 | 35 | 3,393 | 968 | -108.27751 | 18.544 | 298.15 | 0.456 | 13.771 | -4.106 |
C.A.Mel.W | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 4 | 67 | 34 | 3,060 | 727 | -102.51621 | 22.857 | 298.15 | 0.633 | 12.571 | -3.748 |
L.MeW.F.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 80 | 41 | 4,039 | 1,354 | -121.39295 | 15.479 | 298.15 | 0.753 | 13.998 | -4.173 |
W.Mef.Mec.Q | 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]1Cc1ccccc1 | 4 | 78 | 42 | 2,875 | 1,226 | -123.89969 | 21.867 | 298.15 | 0.95 | 11.294 | -3.367 |
Mei.n.Q.y | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 74 | 38 | 3,721 | 1,491 | -118.09678 | 30.005 | 298.15 | 0.65 | 11.791 | -3.515 |
p.Q.Met.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 65 | 32 | 1,924 | 296 | -102.92477 | 30.24 | 298.15 | 0.43 | 11.09 | -3.306 |
S.MeS.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 50 | 26 | 1,305 | 537 | -85.74054 | 16.549 | 298.15 | 0.725 | 10.368 | -3.091 |
G.MeF.Mey.Mey | CN1C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 78 | 42 | 2,425 | 346 | -123.12281 | 22.525 | 298.15 | 0.524 | 12.878 | -3.839 |
F.S.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 35 | 484 | 191 | -105.04747 | 56.011 | 298.15 | 0.515 | 7.812 | -2.329 |
S.MeA.N.Mef | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 32 | 979 | 98 | -98.91723 | 66.48 | 298.15 | 0.414 | 9.887 | -2.948 |
Q.T.Mew.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 72 | 38 | 2,711 | 1,495 | -116.24016 | 16.958 | 298.15 | 0.615 | 11.9 | -3.548 |
S.Mel.C.P | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 4 | 58 | 28 | 4,038 | 1,075 | -89.27242 | 6.866 | 298.15 | 0.626 | 13.644 | -4.068 |
G.MeT.Mel.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 4 | 65 | 29 | 4,289 | 614 | -93.36838 | 21.162 | 298.15 | 0.71 | 14.013 | -4.178 |
F.Q.Mew.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 75 | 41 | 1,044 | 633 | -120.73447 | 14.917 | 298.15 | 0.795 | 9.64 | -2.874 |
I.L.MeS.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 30 | 3,798 | 888 | -97.42902 | 28.779 | 298.15 | 0.559 | 13.429 | -4.004 |
Mel.F.C.T | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 67 | 33 | 4,475 | 1,759 | -102.00461 | 10.709 | 298.15 | 0.793 | 14.153 | -4.22 |
N.MeN.P.Q | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CC(N)=O | 4 | 62 | 33 | 210 | 118 | -104.61779 | 48.113 | 298.15 | 0.603 | 5.656 | -1.686 |
F.T.i.T | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 2,249 | 563 | -102.82973 | 28.801 | 298.15 | 0.494 | 12.382 | -3.692 |
s.MeA.MeC.W | C[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N1C | 4 | 62 | 33 | 2,691 | 970 | -100.2439 | 17.723 | 298.15 | 0.815 | 12.563 | -3.746 |
Y.MeI.P.f | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 77 | 39 | 2,353 | 395 | -115.81159 | 14.832 | 298.15 | 0.499 | 13.451 | -4.011 |
W.c.P.P | O=C1N[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 63 | 34 | 240 | 238 | -100.49795 | 18.241 | 298.15 | 0.907 | 6.421 | -1.915 |
I.V.s.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 31 | 2,263 | 566 | -99.86452 | 45.305 | 298.15 | 0.363 | 12.189 | -3.634 |
S.L.W.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 73 | 36 | 2,592 | 1,302 | -109.67135 | 44.235 | 298.15 | 0.758 | 11.387 | -3.395 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.