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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeI.MeA.P.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 38 | 2,298 | 394 | -120.28795 | 55.778 | 298.15 | 0.41 | 12.09 | -3.605 |
P.c.V.P.Y | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 39 | 2,246 | 699 | -119.1751 | 7.487 | 298.15 | 0.95 | 13.263 | -3.954 |
G.N.N.S.C | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 57 | 32 | 368 | 363 | -103.44723 | 44.878 | 298.15 | 1.168 | 5.507 | -1.642 |
G.I.G.L.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 71 | 32 | 4,291 | 2,021 | -102.13996 | 30.81 | 298.15 | 0.535 | 13.765 | -4.104 |
Q.a.Mev.P.Q | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N1C | 5 | 77 | 38 | 1,471 | 542 | -120.46732 | 45.702 | 298.15 | 0.327 | 10.943 | -3.263 |
P.S.S.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 57 | 30 | 357 | 222 | -97.48993 | 23.224 | 298.15 | 0.791 | 7.734 | -2.306 |
A.Mey.n.N.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 69 | 38 | 360 | 116 | -118.27335 | 59.709 | 298.15 | 0.283 | 7.6 | -2.266 |
C.T.G.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 54 | 29 | 433 | 299 | -95.41637 | 41.858 | 298.15 | 0.729 | 6.356 | -1.895 |
MeN.G.L.Q.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 36 | 1,149 | 485 | -115.22061 | 37.682 | 298.15 | 0.594 | 10.476 | -3.124 |
L.G.S.N.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 65 | 34 | 805 | 301 | -109.7053 | 18.177 | 298.15 | 0.653 | 9.939 | -2.963 |
Y.A.Q.N.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 45 | 601 | 325 | -136.32945 | 21.348 | 298.15 | 0.478 | 9.76 | -2.91 |
a.Mew.S.S.Q | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 76 | 41 | 1,077 | 620 | -126.73618 | 26.655 | 298.15 | 0.432 | 9.123 | -2.72 |
F.MeC.S.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 40 | 1,112 | 536 | -124.50876 | 34.588 | 298.15 | 0.461 | 10.477 | -3.124 |
q.y.I.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 82 | 42 | 1,651 | 989 | -130.66336 | 20.609 | 298.15 | 0.63 | 9.614 | -2.866 |
I.A.I.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 37 | 4,075 | 1,398 | -118.13891 | 0.607 | 298.15 | 0.576 | 13.452 | -4.011 |
N.F.n.Mev.MeF | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 90 | 47 | 1,526 | 398 | -141.74848 | 70.057 | 298.15 | 0.189 | 10.794 | -3.218 |
W.Q.A.S.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 43 | 253 | 173 | -132.33589 | 20.81 | 298.15 | 0.535 | 7.097 | -2.116 |
N.F.P.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 37 | 256 | 103 | -113.10447 | 38.052 | 298.15 | 0.582 | 7.429 | -2.215 |
P.F.P.Y.s | O=C1N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 80 | 43 | 1,629 | 880 | -128.54506 | 6.662 | 298.15 | 1.228 | 10.875 | -3.242 |
F.P.C.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 74 | 37 | 1,274 | 522 | -112.94114 | 27.657 | 298.15 | 0.466 | 11.117 | -3.314 |
G.P.Mew.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 88 | 46 | 4,699 | 2,161 | -136.40046 | 33.708 | 298.15 | 0.792 | 12.081 | -3.602 |
A.C.C.F.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 39 | 2,282 | 1,472 | -116.24648 | 21.594 | 298.15 | 1.127 | 11.394 | -3.397 |
Mel.q.Mei.W.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 95 | 46 | 3,164 | 788 | -140.77264 | 88.348 | 298.15 | 0.072 | 13.914 | -4.149 |
C.s.T.A.Y | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 36 | 1,431 | 809 | -113.48971 | 14.819 | 298.15 | 0.632 | 11.152 | -3.325 |
S.L.Y.Y.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 3,012 | 1,708 | -131.47389 | 3.451 | 298.15 | 0.599 | 13.789 | -4.111 |
Y.N.I.Q.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 48 | 1,724 | 767 | -145.82515 | 25.593 | 298.15 | 0.607 | 11.949 | -3.563 |
Meq.S.L.Mec.P | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 5 | 78 | 38 | 2,672 | 1,234 | -121.27659 | 31.776 | 298.15 | 0.863 | 11.115 | -3.314 |
P.Mel.C.F.Mec | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 81 | 40 | 5,730 | 3,037 | -122.51569 | 16.333 | 298.15 | 0.704 | 13.717 | -4.09 |
S.a.A.Meq.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 34 | 2,199 | 752 | -109.54007 | 40.559 | 298.15 | 0.493 | 12.166 | -3.627 |
C.V.C.C.P | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 63 | 32 | 1,778 | 979 | -101.37241 | 12.729 | 298.15 | 0.691 | 10.541 | -3.143 |
W.C.N.Q.MeQ | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 5 | 86 | 47 | 990 | 610 | -144.34635 | 14.701 | 298.15 | 0.903 | 9.02 | -2.689 |
MeV.W.A.q.C | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 81 | 42 | 1,978 | 971 | -128.19078 | 70.363 | 298.15 | 0.387 | 10.025 | -2.989 |
L.N.G.Mey.Mel | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 42 | 5,185 | 1,796 | -130.77104 | 7.172 | 298.15 | 0.65 | 15.087 | -4.498 |
a.I.Y.a.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 35 | 3,080 | 680 | -108.44901 | 13.095 | 298.15 | 0.524 | 13.678 | -4.078 |
MeI.S.I.MeY.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 103 | 51 | 5,798 | 1,807 | -154.12821 | 40.29 | 298.15 | 0.504 | 13.626 | -4.063 |
L.V.G.W.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 47 | 3,536 | 2,103 | -137.90834 | 43.025 | 298.15 | 0.508 | 12.105 | -3.609 |
S.A.c.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 68 | 34 | 882 | 335 | -109.6244 | 58.962 | 298.15 | 0.446 | 9.089 | -2.71 |
Mes.a.MeS.I.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 81 | 40 | 5,116 | 1,233 | -126.0631 | 20.593 | 298.15 | 0.5 | 13.412 | -3.999 |
C.S.P.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 37 | 1,499 | 724 | -113.83416 | 16.941 | 298.15 | 0.85 | 11.469 | -3.42 |
Mec.I.S.F.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 36 | 4,195 | 2,453 | -111.67243 | 5.396 | 298.15 | 0.796 | 13.701 | -4.085 |
V.P.G.V.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 34 | 1,648 | 414 | -107.63246 | 56.481 | 298.15 | 0.31 | 10.121 | -3.018 |
Mew.F.P.W.MeA | C[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 98 | 53 | 2,278 | 1,007 | -151.78505 | 24.156 | 298.15 | 0.483 | 11.941 | -3.56 |
l.MeA.F.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 40 | 5,357 | 1,898 | -124.26941 | 15.01 | 298.15 | 0.367 | 14.215 | -4.238 |
Mev.y.Q.Mei.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 103 | 52 | 4,925 | 2,185 | -156.5737 | 30.555 | 298.15 | 0.301 | 12.935 | -3.857 |
P.C.A.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 61 | 30 | 1,154 | 500 | -94.88504 | 28.08 | 298.15 | 0.598 | 10.474 | -3.123 |
I.Q.A.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 36 | 3,248 | 1,533 | -115.0539 | 31.282 | 298.15 | 0.544 | 12.057 | -3.595 |
T.V.Mey.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 90 | 43 | 3,859 | 1,049 | -135.58146 | 37.065 | 298.15 | 0.336 | 13.019 | -3.882 |
s.F.S.W.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 86 | 48 | 1,040 | 707 | -140.51616 | 16.977 | 298.15 | 0.917 | 9.348 | -2.787 |
W.C.W.C.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 5 | 81 | 46 | 1,231 | 1,222 | -135.79665 | 5.706 | 298.15 | 1.422 | 10.457 | -3.118 |
I.V.t.F.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 40 | 4,939 | 2,276 | -124.34858 | 27.962 | 298.15 | 0.598 | 13.679 | -4.078 |
C.P.W.S.N | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 74 | 41 | 232 | 232 | -124.90615 | 60.394 | 298.15 | 0.926 | 4.106 | -1.224 |
c.W.Mef.MeS.V | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 5 | 88 | 46 | 2,124 | 1,109 | -137.47797 | 48.24 | 298.15 | 0.314 | 10.759 | -3.208 |
T.a.L.V.I | 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)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 35 | 5,932 | 1,937 | -112.54891 | 15.856 | 298.15 | 0.68 | 14.401 | -4.294 |
Mec.C.MeA.N.MeA | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 65 | 33 | 3,832 | 751 | -105.63431 | 7.859 | 298.15 | 0.549 | 12.397 | -3.696 |
MeN.Q.MeN.Y.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 86 | 47 | 1,716 | 943 | -147.09623 | 18.934 | 298.15 | 0.682 | 10.97 | -3.271 |
I.y.y.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 46 | 2,424 | 1,416 | -141.13891 | 5.908 | 298.15 | 0.598 | 12.385 | -3.693 |
F.I.T.A.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 39 | 3,550 | 1,328 | -121.10179 | 37.036 | 298.15 | 0.388 | 13.311 | -3.969 |
p.C.MeN.C.Meq | CN1C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 5 | 73 | 38 | 1,942 | 929 | -120.61573 | 25.137 | 298.15 | 0.849 | 9.954 | -2.968 |
T.W.Men.P.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 2,742 | 1,048 | -146.0518 | 29.321 | 298.15 | 0.762 | 11.602 | -3.459 |
I.I.A.N.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 76 | 37 | 2,341 | 795 | -118.3045 | 36.624 | 298.15 | 0.573 | 11.475 | -3.421 |
G.G.Q.W.N | NC(=O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 69 | 39 | 231 | 231 | -118.76838 | 19.82 | 298.15 | 1.026 | 6.653 | -1.984 |
L.W.Mef.Men.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 47 | 4,431 | 2,013 | -139.82518 | 11.206 | 298.15 | 0.63 | 13.785 | -4.11 |
G.Y.A.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 62 | 33 | 507 | 117 | -101.1003 | 13.792 | 298.15 | 0.531 | 10.474 | -3.123 |
C.Q.I.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 43 | 5,411 | 3,130 | -134.02054 | 18.427 | 298.15 | 0.771 | 13.217 | -3.941 |
V.MeF.P.y.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 81 | 42 | 3,196 | 1,279 | -125.48414 | 24.042 | 298.15 | 0.665 | 12.379 | -3.691 |
C.G.Q.P.F | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 37 | 215 | 147 | -113.10229 | 15.472 | 298.15 | 0.776 | 7.685 | -2.291 |
q.f.N.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 94 | 50 | 1,377 | 543 | -149.49671 | 38.835 | 298.15 | 0.77 | 10.201 | -3.041 |
G.L.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](CC(C)C)NC(=O)CNC1=O | 5 | 72 | 34 | 2,816 | 1,283 | -108.64161 | 61.73 | 298.15 | 0.387 | 12.04 | -3.59 |
I.F.G.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 37 | 3,617 | 1,069 | -113.86641 | 36.149 | 298.15 | 0.512 | 13.369 | -3.986 |
I.Mev.Y.N.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 94 | 48 | 4,371 | 2,240 | -146.57563 | 19.583 | 298.15 | 0.566 | 13.654 | -4.071 |
Q.MeW.W.MeS.MeW | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 109 | 60 | 3,058 | 1,585 | -174.26359 | 27.733 | 298.15 | 0.801 | 11.778 | -3.511 |
V.F.T.A.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 67 | 34 | 2,785 | 510 | -105.26791 | 12.349 | 298.15 | 0.713 | 13.014 | -3.88 |
P.G.C.S.P | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)N1 | 5 | 57 | 30 | 311 | 300 | -94.76896 | 27.946 | 298.15 | 1.115 | 6.269 | -1.869 |
L.W.C.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 43 | 7,126 | 4,726 | -130.17791 | 11.193 | 298.15 | 1.019 | 14.206 | -4.235 |
P.P.L.Men.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 75 | 37 | 2,336 | 799 | -116.20609 | 19.187 | 298.15 | 0.789 | 11.302 | -3.37 |
T.W.I.Q.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 45 | 2,837 | 1,029 | -138.50713 | 49.688 | 298.15 | 0.574 | 12.199 | -3.637 |
W.Y.C.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 99 | 53 | 4,683 | 2,967 | -156.45395 | 16.582 | 298.15 | 0.799 | 13.245 | -3.949 |
c.Mew.W.n.N | CN1C(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 90 | 51 | 624 | 358 | -150.98427 | 11.202 | 298.15 | 0.794 | 9.194 | -2.741 |
A.Y.V.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 35 | 2,825 | 822 | -108.44553 | 34.508 | 298.15 | 0.621 | 12.566 | -3.747 |
A.i.N.G.T | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 32 | 1,847 | 627 | -103.20825 | 23.932 | 298.15 | 0.337 | 11.345 | -3.383 |
P.Met.F.N.I | 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)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 84 | 42 | 3,395 | 1,051 | -129.75339 | 16.518 | 298.15 | 0.559 | 13.257 | -3.952 |
Q.Y.T.V.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 42 | 673 | 186 | -132.58061 | 69.217 | 298.15 | 0.103 | 9.878 | -2.945 |
A.V.W.Mec.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 40 | 5,703 | 2,176 | -121.69269 | 15.783 | 298.15 | 0.796 | 14.259 | -4.251 |
V.T.Y.T.MeT | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 41 | 2,870 | 687 | -130.1498 | 25.189 | 298.15 | 0.528 | 12.825 | -3.824 |
I.A.I.T.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 35 | 2,433 | 687 | -112.62758 | 36.209 | 298.15 | 0.309 | 12.077 | -3.601 |
L.A.V.Q.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 78 | 36 | 2,278 | 487 | -114.98029 | 80.952 | 298.15 | 0.206 | 11.785 | -3.514 |
Mev.Mev.p.Men.T | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 83 | 39 | 2,802 | 212 | -124.35993 | 67.748 | 298.15 | 0.292 | 13.298 | -3.965 |
T.MeG.V.Q.G | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 64 | 32 | 1,159 | 328 | -103.2105 | 46.536 | 298.15 | 0.577 | 10.455 | -3.117 |
Men.C.L.V.P | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 37 | 3,997 | 1,178 | -117.21442 | 33.077 | 298.15 | 0.528 | 11.874 | -3.54 |
N.V.G.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 34 | 2,583 | 1,008 | -108.6423 | 49.562 | 298.15 | 0.372 | 11.918 | -3.553 |
S.T.W.L.W | 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)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 2,139 | 1,294 | -146.0412 | 24.846 | 298.15 | 0.565 | 11.207 | -3.341 |
Y.W.G.Men.S | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1CC(N)=O | 5 | 80 | 45 | 920 | 474 | -135.30512 | 16.334 | 298.15 | 0.869 | 9.265 | -2.762 |
V.P.MeC.N.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 2,249 | 495 | -120.53847 | 40.769 | 298.15 | 0.515 | 10.885 | -3.245 |
P.f.G.L.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 38 | 844 | 264 | -116.18897 | 12.503 | 298.15 | 0.517 | 11.102 | -3.31 |
P.L.P.N.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 36 | 1,419 | 674 | -113.03876 | 19.83 | 298.15 | 0.935 | 10.905 | -3.251 |
N.P.MeT.Y.Mew | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 93 | 50 | 2,230 | 753 | -150.12864 | 31.153 | 298.15 | 0.878 | 12.078 | -3.601 |
p.p.I.T.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 37 | 1,515 | 571 | -117.02627 | 24.928 | 298.15 | 0.634 | 10.834 | -3.23 |
Mev.Mev.P.A.Meq | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 82 | 38 | 2,951 | 256 | -120.28987 | 55.858 | 298.15 | 0.369 | 13.072 | -3.897 |
I.T.A.G.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 60 | 29 | 1,852 | 424 | -93.54408 | 30.304 | 298.15 | 0.452 | 12.197 | -3.637 |
C.Y.W.A.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 48 | 2,965 | 2,082 | -139.70955 | 9.747 | 298.15 | 1.059 | 12.535 | -3.737 |
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