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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
T.P.n.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 34 | 717 | 305 | -105.16106 | 20.572 | 298.15 | 0.796 | 9.005 | -2.685 |
G.C.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 59 | 33 | 330 | 326 | -99.51236 | 19.507 | 298.15 | 1.033 | 6.71 | -2.001 |
l.MeI.Y.MeI | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 84 | 38 | 8,004 | 1,509 | -117.76743 | 17.821 | 298.15 | 0.525 | 15.128 | -4.51 |
Y.L.Q.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 36 | 1,106 | 439 | -110.59897 | 42.404 | 298.15 | 0.544 | 9.028 | -2.692 |
Mes.Mec.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 36 | 4,388 | 1,882 | -109.74269 | 16.782 | 298.15 | 0.705 | 13.181 | -3.93 |
C.Q.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 54 | 27 | 1,268 | 558 | -86.38033 | 24.277 | 298.15 | 0.857 | 9.55 | -2.847 |
Meq.S.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 73 | 36 | 3,300 | 825 | -111.58667 | 32.597 | 298.15 | 0.464 | 11.947 | -3.562 |
W.P.f.P | O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 | 4 | 72 | 39 | 437 | 335 | -112.14193 | 6.074 | 298.15 | 0.816 | 9.675 | -2.885 |
V.c.N.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 4 | 51 | 26 | 1,118 | 350 | -83.21703 | 33.295 | 298.15 | 0.769 | 10.497 | -3.13 |
Mec.S.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 63 | 29 | 4,486 | 1,553 | -93.44531 | 12.192 | 298.15 | 0.536 | 13.252 | -3.951 |
I.W.L.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 40 | 8,898 | 3,697 | -121.59991 | 22.225 | 298.15 | 0.924 | 13.965 | -4.164 |
W.y.G.S | O=C1CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N1 | 4 | 63 | 36 | 587 | 490 | -106.46478 | 10.628 | 298.15 | 0.831 | 8.618 | -2.57 |
Q.F.Meq.C | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 4 | 68 | 36 | 1,698 | 866 | -110.93257 | 22.385 | 298.15 | 1.138 | 9.543 | -2.845 |
A.G.MeC.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)CNC1=O | 4 | 42 | 22 | 285 | 85 | -71.27853 | 34.572 | 298.15 | 0.315 | 7.531 | -2.245 |
Mef.C.P.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 4 | 68 | 36 | 1,337 | 451 | -105.48567 | 14.728 | 298.15 | 0.827 | 10.939 | -3.261 |
Q.Y.MeW.w | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 89 | 50 | 2,550 | 1,676 | -144.19534 | 9.242 | 298.15 | 0.887 | 11.261 | -3.358 |
Meq.S.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 64 | 31 | 1,291 | 346 | -98.85811 | 32.628 | 298.15 | 0.436 | 9.734 | -2.902 |
W.L.MeL.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 79 | 38 | 5,201 | 1,504 | -114.09668 | 14.845 | 298.15 | 0.721 | 14.847 | -4.427 |
Q.Q.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 30 | 120 | 61 | -94.96023 | 47.539 | 298.15 | 0.309 | 4.695 | -1.4 |
w.i.G.MeT | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 4 | 67 | 34 | 2,319 | 832 | -103.3322 | 16.088 | 298.15 | 0.538 | 12.436 | -3.708 |
L.C.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 33 | 3,730 | 1,380 | -101.10617 | 9.787 | 298.15 | 0.663 | 14.292 | -4.261 |
G.W.MeS.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 64 | 33 | 2,128 | 836 | -100.16471 | 12.02 | 298.15 | 0.578 | 12.284 | -3.662 |
MeL.Mef.MeT.w | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 86 | 43 | 7,553 | 1,663 | -127.72261 | 6.31 | 298.15 | 0.637 | 15.752 | -4.696 |
S.W.MeI.MeQ | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 77 | 39 | 2,164 | 1,065 | -119.32471 | 22.479 | 298.15 | 0.618 | 12.153 | -3.623 |
T.I.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 1,380 | 250 | -96.7033 | 38.226 | 298.15 | 0.406 | 11.817 | -3.523 |
W.G.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 57 | 30 | 544 | 248 | -89.7669 | 22.464 | 298.15 | 0.791 | 9.984 | -2.977 |
C.P.A.C | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 24 | 552 | 265 | -75.78919 | 14.275 | 298.15 | 0.958 | 9.261 | -2.761 |
P.Mei.I.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 76 | 36 | 4,832 | 1,339 | -110.42741 | 12.428 | 298.15 | 0.646 | 14.433 | -4.303 |
P.N.MeW.MeS | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 37 | 1,306 | 403 | -111.99022 | 13.987 | 298.15 | 0.727 | 10.712 | -3.194 |
MeY.Men.L.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 42 | 6,093 | 2,017 | -127.39742 | 5.321 | 298.15 | 0.821 | 15.952 | -4.756 |
V.MeS.q.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 58 | 29 | 1,915 | 781 | -94.43009 | 43.956 | 298.15 | 0.929 | 10.123 | -3.018 |
C.I.Q.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 30 | 2,837 | 689 | -95.88294 | 43.45 | 298.15 | 0.482 | 10.963 | -3.269 |
S.V.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 27 | 1,676 | 445 | -87.11531 | 23.03 | 298.15 | 0.566 | 11.927 | -3.556 |
Q.T.MeT.A | 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](CCC(N)=O)NC1=O | 4 | 58 | 29 | 1,118 | 210 | -94.43628 | 82.212 | 298.15 | 0.29 | 8.878 | -2.647 |
F.N.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 34 | 2,689 | 550 | -104.3565 | 30.308 | 298.15 | 0.533 | 12.907 | -3.848 |
f.N.V.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 67 | 35 | 1,342 | 312 | -107.68753 | 44.333 | 298.15 | 0.578 | 10.67 | -3.181 |
S.Y.MeY.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 77 | 43 | 1,999 | 936 | -128.09867 | 4.755 | 298.15 | 0.822 | 12.673 | -3.778 |
n.V.MeL.MeF | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 75 | 36 | 2,461 | 370 | -110.68752 | 48.363 | 298.15 | 0.391 | 12.768 | -3.807 |
W.MeC.MeC.Mec | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 4 | 66 | 35 | 3,695 | 1,756 | -105.83367 | 8.089 | 298.15 | 0.821 | 13.593 | -4.053 |
L.Q.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 29 | 2,378 | 987 | -92.63474 | 33.622 | 298.15 | 0.466 | 11.99 | -3.575 |
N.S.Mel.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 69 | 32 | 3,449 | 746 | -103.03033 | 55.489 | 298.15 | 0.54 | 12.585 | -3.752 |
S.S.P.F | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 56 | 30 | 361 | 251 | -92.30937 | 26.973 | 298.15 | 1.017 | 7.387 | -2.202 |
I.G.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 51 | 26 | 744 | 329 | -84.02882 | 28.501 | 298.15 | 0.732 | 9.312 | -2.776 |
Mes.l.W.G | CC(C)C[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 2,362 | 958 | -100.16476 | 12.839 | 298.15 | 0.719 | 12.439 | -3.709 |
Mei.MeG.MeG.L | CC[C@@H](C)[C@@H]1C(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 61 | 27 | 3,038 | 86 | -86.13905 | 27.534 | 298.15 | 0.346 | 14.155 | -4.22 |
a.c.P.MeG | C[C@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC1=O | 4 | 45 | 23 | 437 | 93 | -72.53982 | 16.417 | 298.15 | 0.533 | 9.74 | -2.904 |
Y.C.G.C | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N1 | 4 | 50 | 28 | 759 | 564 | -86.26014 | 4.547 | 298.15 | 0.875 | 10.449 | -3.115 |
C.T.N.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 53 | 28 | 242 | 111 | -89.44085 | 71.741 | 298.15 | 0.569 | 4.75 | -1.416 |
MeA.F.W.N | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 71 | 39 | 640 | 200 | -114.32441 | 75.238 | 298.15 | 0.433 | 7.756 | -2.312 |
y.V.S.s | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 31 | 791 | 321 | -97.39993 | 31.849 | 298.15 | 0.529 | 8.81 | -2.627 |
MeS.F.Mei.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 35 | 2,399 | 340 | -108.41776 | 30.103 | 298.15 | 0.292 | 12.446 | -3.711 |
C.A.w.Mec | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 3,307 | 1,608 | -96.26018 | 6.523 | 298.15 | 1.165 | 13.46 | -4.013 |
F.G.G.S | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CN1 | 4 | 45 | 25 | 96 | 63 | -76.58712 | 61.684 | 298.15 | 0.488 | 3.973 | -1.185 |
Q.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 2,200 | 529 | -99.87347 | 49.593 | 298.15 | 0.297 | 11.137 | -3.32 |
I.Mel.A.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 65 | 29 | 4,200 | 608 | -93.37449 | 10.284 | 298.15 | 0.473 | 14.234 | -4.244 |
G.F.W.Y | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 72 | 41 | 675 | 396 | -117.29167 | 30.809 | 298.15 | 1.085 | 8.729 | -2.603 |
MeI.c.MeW.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 79 | 38 | 4,571 | 1,078 | -115.17909 | 3.879 | 298.15 | 0.408 | 13.959 | -4.162 |
P.I.W.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 860 | 443 | -98.26027 | 14.869 | 298.15 | 0.758 | 10.692 | -3.188 |
F.N.G.C | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 52 | 29 | 439 | 296 | -88.5996 | 27.603 | 298.15 | 1.259 | 8.153 | -2.431 |
F.Men.F.s | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 4 | 68 | 37 | 1,536 | 563 | -110.64033 | 15.348 | 298.15 | 0.714 | 11.047 | -3.294 |
L.F.F.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 2,481 | 897 | -106.49477 | 6.949 | 298.15 | 0.761 | 13.588 | -4.051 |
Y.C.MeF.Q | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 72 | 39 | 1,462 | 714 | -117.06686 | 26.926 | 298.15 | 0.81 | 9.451 | -2.818 |
W.MeL.Met.S | CC(C)C[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 37 | 4,344 | 1,321 | -113.73189 | 9.91 | 298.15 | 0.559 | 13.626 | -4.063 |
I.Y.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 70 | 34 | 4,201 | 1,077 | -105.18282 | 4.917 | 298.15 | 0.655 | 14.797 | -4.412 |
N.V.W.q | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 38 | 1,218 | 736 | -115.43276 | 50.595 | 298.15 | 0.796 | 8.385 | -2.5 |
W.Q.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 867 | 538 | -109.83125 | 29.967 | 298.15 | 0.648 | 8.93 | -2.663 |
W.A.Q.T | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 35 | 1,280 | 752 | -106.66825 | 36.225 | 298.15 | 0.788 | 9.021 | -2.69 |
P.C.Mec.c | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H]1CS | 4 | 50 | 26 | 1,838 | 1,090 | -82.19804 | 9.819 | 298.15 | 1.119 | 11.886 | -3.544 |
Men.y.n.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CC(N)=O | 4 | 76 | 43 | 1,016 | 573 | -128.06214 | 38.109 | 298.15 | 0.687 | 7.778 | -2.319 |
T.N.f.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 37 | 1,482 | 689 | -110.64268 | 11.372 | 298.15 | 0.777 | 11.686 | -3.484 |
F.MeF.MeF.G | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 73 | 39 | 1,526 | 187 | -111.79761 | 32.382 | 298.15 | 0.588 | 12.556 | -3.744 |
S.A.T.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 46 | 24 | 246 | 67 | -79.33288 | 73.238 | 298.15 | 0.403 | 6.331 | -1.888 |
Y.L.P.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 1,597 | 356 | -97.76473 | 20.249 | 298.15 | 0.794 | 11.782 | -3.513 |
W.C.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 1,488 | 1,160 | -112.48035 | 9.295 | 298.15 | 1.384 | 11.543 | -3.441 |
G.MeI.F.G | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)N1C | 4 | 56 | 28 | 763 | 117 | -85.18945 | 41.926 | 298.15 | 0.496 | 11.036 | -3.29 |
Y.V.N.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 75 | 41 | 2,334 | 1,394 | -121.56401 | 15.092 | 298.15 | 0.778 | 11.593 | -3.456 |
F.L.G.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 57 | 29 | 1,752 | 597 | -88.43906 | 7.551 | 298.15 | 0.699 | 12.98 | -3.87 |
T.T.q.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 29 | 755 | 286 | -94.51922 | 73.71 | 298.15 | 0.499 | 6.641 | -1.98 |
MeV.MeC.l.G | CC(C)C[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O | 4 | 59 | 27 | 2,495 | 232 | -86.21489 | 34.525 | 298.15 | 0.523 | 13.082 | -3.9 |
T.Mec.C.w | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 63 | 34 | 3,199 | 1,842 | -103.49426 | 5.086 | 298.15 | 0.94 | 13.432 | -4.005 |
P.S.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 1,460 | 553 | -98.66178 | 29.45 | 298.15 | 0.923 | 10.281 | -3.065 |
A.V.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 34 | 1,834 | 520 | -102.44028 | 41.627 | 298.15 | 0.495 | 12.175 | -3.63 |
V.Y.Y.n | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 2,324 | 968 | -117.90289 | 22.63 | 298.15 | 0.854 | 11.953 | -3.564 |
s.C.t.Q | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 53 | 28 | 1,543 | 1,024 | -91.34712 | 9.472 | 298.15 | 0.925 | 9.965 | -2.971 |
C.V.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 28 | 1,662 | 210 | -89.38808 | 24.532 | 298.15 | 0.415 | 12.24 | -3.649 |
L.G.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 55 | 25 | 2,334 | 168 | -79.80864 | 15.666 | 298.15 | 0.538 | 13.775 | -4.107 |
y.I.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 68 | 36 | 1,891 | 540 | -108.23973 | 7.395 | 298.15 | 0.897 | 12.536 | -3.738 |
Q.C.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 34 | 1,046 | 684 | -106.2475 | 11.967 | 298.15 | 0.813 | 9.69 | -2.889 |
S.t.T.F | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 676 | 238 | -97.39164 | 43.231 | 298.15 | 0.509 | 9.112 | -2.717 |
n.A.MeT.Q | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 58 | 30 | 1,002 | 244 | -96.86749 | 70.669 | 298.15 | 0.357 | 8.028 | -2.394 |
A.G.Mew.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O | 4 | 61 | 33 | 897 | 350 | -99.43246 | 22.812 | 298.15 | 0.924 | 10.398 | -3.1 |
F.W.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 71 | 40 | 629 | 366 | -113.21246 | 12.951 | 298.15 | 0.821 | 9.566 | -2.852 |
Meq.V.MeG.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)CN(C)C1=O | 4 | 62 | 29 | 2,522 | 138 | -92.64149 | 90.742 | 298.15 | 0.221 | 10.914 | -3.254 |
T.Mec.MeL.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 31 | 6,185 | 2,144 | -99.78297 | 13.608 | 298.15 | 0.555 | 14.879 | -4.436 |
A.P.C.MeQ | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 28 | 892 | 283 | -88.54134 | 33.864 | 298.15 | 0.848 | 9.356 | -2.79 |
L.Y.A.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 2,786 | 970 | -95.68481 | 3.725 | 298.15 | 0.878 | 13.842 | -4.127 |
F.Meq.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 37 | 3,973 | 1,410 | -113.85603 | 52.084 | 298.15 | 0.363 | 12.293 | -3.665 |
G.MeW.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O | 4 | 68 | 37 | 1,189 | 495 | -108.72087 | 23.605 | 298.15 | 0.746 | 11.109 | -3.312 |
Mey.I.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 77 | 39 | 4,244 | 1,197 | -117.72564 | 7.122 | 298.15 | 0.424 | 14.343 | -4.276 |
MeL.L.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 35 | 7,766 | 2,971 | -108.34996 | 4.668 | 298.15 | 0.953 | 15.968 | -4.761 |
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