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.L.n.MeG | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 1,203 | 170 | -88.46034 | 25.432 | 298.15 | 0.767 | 11.519 | -3.434 |
T.L.C.C | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,808 | 857 | -87.19651 | 3.479 | 298.15 | 0.767 | 13.817 | -4.12 |
I.t.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 70 | 34 | 2,697 | 744 | -106.00901 | 32.483 | 298.15 | 0.376 | 12.909 | -3.849 |
C.Q.Y.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 34 | 1,085 | 809 | -104.3408 | 15.742 | 298.15 | 1.28 | 9.339 | -2.784 |
W.N.A.F | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 38 | 1,238 | 798 | -111.15171 | 8.752 | 298.15 | 0.905 | 11.431 | -3.408 |
Mel.Mef.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 81 | 38 | 5,513 | 1,358 | -117.02447 | 44.83 | 298.15 | 0.519 | 12.819 | -3.822 |
L.y.S.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 1,997 | 866 | -115.46855 | 4.642 | 298.15 | 0.533 | 12.974 | -3.868 |
Mel.V.a.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N1C | 4 | 70 | 30 | 4,692 | 265 | -95.64076 | 26.677 | 298.15 | 0.353 | 15.326 | -4.57 |
MeC.Mec.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 68 | 34 | 3,186 | 660 | -105.2599 | 24.157 | 298.15 | 0.615 | 13.705 | -4.086 |
a.P.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O | 4 | 57 | 28 | 1,417 | 291 | -88.46051 | 14.116 | 298.15 | 0.828 | 12.167 | -3.628 |
T.MeL.F.N | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 70 | 35 | 2,281 | 615 | -108.42289 | 33.505 | 298.15 | 0.31 | 11.812 | -3.522 |
w.W.Men.Q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 82 | 46 | 2,492 | 2,038 | -134.892 | 3.911 | 298.15 | 0.886 | 11.593 | -3.456 |
Mel.I.c.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 63 | 29 | 4,937 | 2,022 | -92.62859 | 8.861 | 298.15 | 0.721 | 13.846 | -4.128 |
MeQ.Mel.N.Y | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 77 | 39 | 2,096 | 848 | -121.26357 | 41.449 | 298.15 | 0.629 | 11.624 | -3.466 |
N.P.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 56 | 30 | 232 | 232 | -95.04226 | 22.324 | 298.15 | 0.775 | 5.575 | -1.662 |
p.A.MeS.S | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 4 | 49 | 25 | 584 | 111 | -80.59126 | 39.618 | 298.15 | 0.459 | 7.745 | -2.309 |
L.W.C.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 2,366 | 1,395 | -114.23863 | 13.681 | 298.15 | 1.132 | 12.11 | -3.611 |
F.Mef.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 2,281 | 619 | -100.15942 | 8.975 | 298.15 | 0.561 | 13.425 | -4.003 |
N.Men.G.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 52 | 29 | 270 | 120 | -92.95518 | 33.503 | 298.15 | 0.675 | 6.619 | -1.973 |
MeF.C.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 3,294 | 804 | -100.09691 | 5.249 | 298.15 | 0.723 | 14.018 | -4.179 |
S.s.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 740 | 311 | -85.66312 | 33.426 | 298.15 | 0.658 | 8.249 | -2.459 |
N.V.A.MeL | 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](C)C(=O)N1C | 4 | 62 | 29 | 3,102 | 387 | -92.63532 | 24.321 | 298.15 | 0.506 | 13.324 | -3.973 |
Y.S.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 2,387 | 746 | -106.00237 | 15.904 | 298.15 | 0.596 | 12.939 | -3.858 |
W.MeF.MeF.Y | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 91 | 50 | 3,980 | 1,049 | -141.67564 | 13.573 | 298.15 | 0.667 | 14.277 | -4.257 |
V.I.A.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 1,189 | 59 | -87.04395 | 72.441 | 298.15 | 0.292 | 12.001 | -3.578 |
MeL.T.Q.V | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 69 | 32 | 3,442 | 1,061 | -103.03574 | 62.731 | 298.15 | 0.29 | 11.78 | -3.512 |
F.Mel.Meq.C | CC(C)C[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 73 | 36 | 2,822 | 728 | -110.77011 | 32.475 | 298.15 | 0.747 | 12.988 | -3.873 |
Mec.Y.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 65 | 33 | 4,714 | 2,711 | -102.09382 | 4.08 | 298.15 | 0.852 | 14.833 | -4.422 |
A.F.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 60 | 31 | 1,364 | 273 | -94.85728 | 36.354 | 298.15 | 0.521 | 11.566 | -3.448 |
T.V.I.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 4 | 60 | 28 | 1,567 | 337 | -91.10621 | 59.154 | 298.15 | 0.366 | 11.393 | -3.397 |
C.Mev.Mev.Y | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 70 | 34 | 4,671 | 827 | -105.18132 | 22.788 | 298.15 | 0.465 | 14.606 | -4.355 |
p.T.Men.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 67 | 32 | 1,610 | 95 | -102.02259 | 38.512 | 298.15 | 0.282 | 12.448 | -3.711 |
Y.N.MeQ.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 1,761 | 810 | -108.59459 | 25.771 | 298.15 | 0.636 | 10.452 | -3.116 |
V.G.c.c | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CNC1=O | 4 | 45 | 23 | 805 | 237 | -73.62981 | 11.392 | 298.15 | 0.627 | 10.782 | -3.215 |
F.N.Meq.Mey | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 78 | 42 | 2,178 | 681 | -126.65273 | 34.785 | 298.15 | 0.727 | 10.928 | -3.258 |
S.Q.P.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 26 | 136 | 136 | -83.02433 | 26.676 | 298.15 | 0.514 | 4.347 | -1.296 |
MeF.MeN.N.MeN | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 71 | 38 | 1,036 | 83 | -117.3461 | 69.703 | 298.15 | 0.453 | 10.121 | -3.018 |
s.Mef.MeI.Men | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 73 | 36 | 2,537 | 395 | -111.58038 | 48.941 | 298.15 | 0.266 | 12.139 | -3.619 |
Y.T.MeA.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 4 | 62 | 33 | 1,392 | 251 | -103.00295 | 38.498 | 298.15 | 0.612 | 11.06 | -3.298 |
Q.Mey.Mey.S | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 76 | 41 | 3,193 | 1,649 | -125.12405 | 18.545 | 298.15 | 0.807 | 12.701 | -3.787 |
F.N.Q.MeG | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C1=O | 4 | 61 | 33 | 720 | 307 | -101.35371 | 58.63 | 298.15 | 0.585 | 6.581 | -1.962 |
L.V.MeA.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 61 | 27 | 2,514 | 40 | -86.14001 | 46.648 | 298.15 | 0.357 | 14.314 | -4.268 |
A.MeN.Met.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 65 | 34 | 1,746 | 229 | -106.17077 | 16.673 | 298.15 | 0.561 | 12.866 | -3.836 |
a.S.s.T | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 485 | 128 | -79.33793 | 72.471 | 298.15 | 0.54 | 6.814 | -2.032 |
S.V.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 28 | 1,444 | 334 | -89.19298 | 28.531 | 298.15 | 0.577 | 11.424 | -3.406 |
Men.V.W.Mev | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 38 | 3,533 | 662 | -115.26697 | 16.793 | 298.15 | 0.352 | 14.017 | -4.179 |
q.P.q.F | NC(=O)CC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 36 | 1,380 | 1,060 | -109.84876 | 12.481 | 298.15 | 1.131 | 9.303 | -2.774 |
n.P.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 353 | 182 | -89.44218 | 25.743 | 298.15 | 0.55 | 6.723 | -2.004 |
W.C.A.p | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 4 | 59 | 32 | 1,093 | 737 | -95.17532 | 5.255 | 298.15 | 0.945 | 11.204 | -3.341 |
S.T.MeW.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 33 | 1,124 | 447 | -101.06576 | 40.711 | 298.15 | 0.501 | 10.008 | -2.984 |
S.P.MeC.F | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 4 | 59 | 31 | 791 | 232 | -94.66693 | 10.198 | 298.15 | 0.662 | 9.951 | -2.967 |
L.G.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 51 | 25 | 875 | 234 | -81.60169 | 24.688 | 298.15 | 0.529 | 10.862 | -3.239 |
F.C.P.W | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 69 | 38 | 1,039 | 773 | -110.06488 | 13.683 | 298.15 | 1.213 | 9.392 | -2.8 |
G.N.Mew.S | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 59 | 33 | 875 | 553 | -100.32571 | 11.124 | 298.15 | 0.794 | 9.207 | -2.745 |
N.Q.I.Mev | 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)N(C)C1=O | 4 | 69 | 33 | 3,534 | 905 | -105.46391 | 30.293 | 298.15 | 0.445 | 12.512 | -3.731 |
L.MeN.F.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 72 | 35 | 3,598 | 925 | -107.52275 | 27.202 | 298.15 | 0.652 | 13.461 | -4.013 |
G.G.F.MeW | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 61 | 34 | 364 | 186 | -98.32026 | 16.908 | 298.15 | 0.665 | 9.316 | -2.778 |
G.F.S.c | O=C1CNC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 49 | 27 | 367 | 235 | -83.00027 | 16.129 | 298.15 | 0.833 | 7.79 | -2.323 |
C.N.C.F | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 31 | 1,287 | 949 | -95.01114 | 8.384 | 298.15 | 1.123 | 10.064 | -3.001 |
N.L.N.s | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 1,310 | 796 | -96.8592 | 16.378 | 298.15 | 0.689 | 10.267 | -3.061 |
F.G.V.MeQ | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 63 | 32 | 1,978 | 388 | -98.02235 | 32.409 | 298.15 | 0.584 | 11.883 | -3.543 |
MeG.Y.t.w | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 38 | 2,204 | 1,042 | -112.79999 | 14.947 | 298.15 | 0.859 | 11.89 | -3.545 |
N.MeT.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 2,249 | 874 | -106.3626 | 37.589 | 298.15 | 0.708 | 11.595 | -3.457 |
V.Y.MeL.MeQ | CC(C)C[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 79 | 38 | 7,448 | 975 | -117.93481 | 33.173 | 298.15 | 0.896 | 13.513 | -4.029 |
I.I.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 82 | 41 | 2,733 | 981 | -120.4919 | 21.663 | 298.15 | 0.588 | 13.298 | -3.965 |
G.I.S.Mew | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 64 | 33 | 2,284 | 908 | -100.15998 | 14.727 | 298.15 | 0.591 | 12.254 | -3.653 |
N.T.MeL.P | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 31 | 2,241 | 290 | -98.85968 | 28.997 | 298.15 | 0.72 | 12.552 | -3.742 |
L.w.S.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 2,292 | 1,221 | -115.05673 | 9.311 | 298.15 | 0.66 | 12.43 | -3.706 |
G.C.MeQ.MeQ | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CCC(N)=O | 4 | 58 | 30 | 850 | 245 | -96.0384 | 29.241 | 298.15 | 0.785 | 9.44 | -2.814 |
V.V.C.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 57 | 28 | 1,625 | 461 | -89.54832 | 21.683 | 298.15 | 0.47 | 11.223 | -3.346 |
N.MeG.I.I | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 62 | 29 | 2,610 | 498 | -92.63344 | 20.186 | 298.15 | 0.299 | 13.074 | -3.898 |
W.F.MeN.G | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]1CC(N)=O | 4 | 68 | 38 | 863 | 414 | -111.15249 | 15.433 | 298.15 | 0.758 | 9.812 | -2.925 |
Q.T.MeN.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 1,481 | 408 | -103.19594 | 54.546 | 298.15 | 0.397 | 10.495 | -3.129 |
C.V.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 28 | 1,798 | 163 | -89.3888 | 23.248 | 298.15 | 0.602 | 13.234 | -3.946 |
P.G.Mel.Mef | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 4 | 66 | 32 | 2,886 | 326 | -96.84564 | 21.472 | 298.15 | 0.812 | 13.769 | -4.105 |
W.F.MeQ.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 86 | 44 | 4,352 | 1,821 | -130.14636 | 17.754 | 298.15 | 0.609 | 13.763 | -4.103 |
G.MeS.G.n | CN1C(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CO | 4 | 42 | 23 | 116 | 47 | -74.52561 | 89.171 | 298.15 | 0.273 | 3.327 | -0.992 |
C.MeT.MeG.Mey | C[C@@H](O)[C@H]1C(=O)N(C)CC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 62 | 32 | 2,844 | 373 | -99.74552 | 13.57 | 298.15 | 0.636 | 13.944 | -4.157 |
Y.i.Men.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 78 | 41 | 3,683 | 1,531 | -124.23252 | 7.812 | 298.15 | 0.92 | 13.528 | -4.033 |
MeA.MeA.w.Q | C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 35 | 1,180 | 315 | -105.76092 | 61.161 | 298.15 | 0.291 | 10.501 | -3.131 |
Y.T.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 1,461 | 490 | -99.75248 | 21.462 | 298.15 | 0.488 | 11.836 | -3.529 |
A.C.A.F | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 51 | 27 | 780 | 216 | -82.10678 | 13.006 | 298.15 | 0.479 | 11.285 | -3.365 |
C.I.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 53 | 25 | 1,484 | 280 | -79.88537 | 17.343 | 298.15 | 0.512 | 11.807 | -3.52 |
N.N.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 34 | 52 | 52 | -108.95953 | 72.458 | 298.15 | 0.468 | 2.21 | -0.659 |
Meq.Q.MeN.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 64 | 33 | 1,873 | 341 | -105.62747 | 36.371 | 298.15 | 0.686 | 10.705 | -3.192 |
MeQ.Men.C.S | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]1CC(N)=O | 4 | 59 | 31 | 1,529 | 750 | -100.10426 | 23.297 | 298.15 | 0.799 | 9.937 | -2.963 |
G.Mew.i.L | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 72 | 35 | 3,548 | 977 | -105.60219 | 9.206 | 298.15 | 0.648 | 14.371 | -4.285 |
MeY.S.MeG.Q | CN1CC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O | 4 | 62 | 33 | 797 | 215 | -103.00016 | 43.776 | 298.15 | 0.307 | 8.404 | -2.506 |
S.MeI.V.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 60 | 28 | 1,469 | 213 | -91.09813 | 68.529 | 298.15 | 0.455 | 10.863 | -3.239 |
Q.y.G.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 29 | 370 | 261 | -89.43181 | 11.979 | 298.15 | 0.857 | 8.465 | -2.524 |
N.V.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 70 | 35 | 2,366 | 1,075 | -108.43525 | 30.161 | 298.15 | 0.524 | 11.945 | -3.562 |
s.I.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 32 | 1,929 | 868 | -99.74807 | 11.529 | 298.15 | 0.856 | 12.096 | -3.606 |
G.Y.W.p | O=C1CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 66 | 37 | 854 | 658 | -107.72536 | 5.222 | 298.15 | 0.945 | 10.411 | -3.104 |
N.A.MeI.P | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 60 | 29 | 884 | 45 | -91.62974 | 24.618 | 298.15 | 0.2 | 10.454 | -3.117 |
S.L.V.MeT | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 2,405 | 457 | -94.27068 | 40.216 | 298.15 | 0.295 | 12.038 | -3.589 |
T.P.V.l | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 2,670 | 532 | -92.36746 | 16.463 | 298.15 | 0.701 | 13.146 | -3.919 |
L.F.A.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,376 | 251 | -92.4255 | 17.515 | 298.15 | 0.435 | 12.686 | -3.782 |
I.MeQ.N.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 70 | 35 | 3,496 | 783 | -111.95511 | 19.883 | 298.15 | 0.514 | 12.489 | -3.724 |
N.Q.C.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 663 | 656 | -93.77106 | 11.467 | 298.15 | 0.967 | 7.545 | -2.25 |
N.W.S.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 734 | 613 | -115.21563 | 21.468 | 298.15 | 1.091 | 8.09 | -2.412 |
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